#METABOLOMICS WORKBENCH anderbra_20230602_132127 DATATRACK_ID:4060 STUDY_ID:ST002977 ANALYSIS_ID:AN004887 PROJECT_ID:PR001853
VERSION 1
CREATED_ON November 16, 2023, 9:14 am
#PROJECT
PR:PROJECT_TITLE Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep
PR:PROJECT_TITLE Annotation of the Fecal Metabolome following Fecal Microbiota Transplant
PR:PROJECT_SUMMARY In this study, we describe a novel experimental strategy using multidimensional
PR:PROJECT_SUMMARY chromatography to facilitate compound identification in untargeted metabolomics.
PR:PROJECT_SUMMARY Pooled fecal metabolite extract samples were fractionated using an offline
PR:PROJECT_SUMMARY semi-preparative liquid chromatography. The resulting fractions were analyzed by
PR:PROJECT_SUMMARY an orthogonal LC-MS/MS method, and the data were searched against commercial,
PR:PROJECT_SUMMARY public and local spectral libraries. Multidimensional chromatography yielded
PR:PROJECT_SUMMARY more than a 3-fold improvement in identified compounds compared to the typical
PR:PROJECT_SUMMARY single-dimensional LC-MS/MS approach, and successfully identified several rare
PR:PROJECT_SUMMARY and novel compounds including atypical conjugated bile acid species. Most
PR:PROJECT_SUMMARY features identified by the new approach could be matched to features that were
PR:PROJECT_SUMMARY detectable, but not identifiable, in the original single-dimensional data. An
PR:PROJECT_SUMMARY evaluation of this approach in the context of patients with recurrent
PR:PROJECT_SUMMARY Clostridioides difficile infection receiving fecal microbiota transplants is
PR:PROJECT_SUMMARY also included. Overall, our approach represents a powerful strategy for deeper
PR:PROJECT_SUMMARY annotation of the metabolome that can be implemented with common
PR:PROJECT_SUMMARY commercially-available instrumentation, and should be applicable to any dataset
PR:PROJECT_SUMMARY requiring deeper annotation of the metabolome.
PR:INSTITUTE University of Michigan
PR:DEPARTMENT Michigan Compound Identification Development Core
PR:LAST_NAME Anderson
PR:FIRST_NAME Brady
PR:ADDRESS 1000 Wall St, Ann Arbor, MI 48105
PR:EMAIL anderbra@umich.edu
PR:PHONE 734-232-8177
PR:FUNDING_SOURCE NIH U2CES030164 and P41-GM108538
PR:PUBLICATIONS Publication to come later
PR:CONTRIBUTORS Alexander Raskind, Rylan Hissong, Michael K. Dougherty, Sarah K. McGill, Ajay
PR:CONTRIBUTORS Gulati, Casey M. Theriot, Robert T. Kennedy, Charles R. Evans
#STUDY
ST:STUDY_TITLE Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep
ST:STUDY_TITLE Annotation of the Fecal Metabolome following Fecal Microbiota Transplant
ST:STUDY_SUMMARY In this study, we describe a novel experimental strategy using multidimensional
ST:STUDY_SUMMARY chromatography to facilitate compound identification in untargeted metabolomics.
ST:STUDY_SUMMARY Pooled fecal metabolite extract samples were fractionated using an offline
ST:STUDY_SUMMARY semi-preparative liquid chromatography. The resulting fractions were analyzed by
ST:STUDY_SUMMARY an orthogonal LC-MS/MS method, and the data were searched against commercial,
ST:STUDY_SUMMARY public and local spectral libraries. Multidimensional chromatography yielded
ST:STUDY_SUMMARY more than a 3-fold improvement in identified compounds compared to the typical
ST:STUDY_SUMMARY single-dimensional LC-MS/MS approach, and successfully identified several rare
ST:STUDY_SUMMARY and novel compounds including atypical conjugated bile acid species. Most
ST:STUDY_SUMMARY features identified by the new approach could be matched to features that were
ST:STUDY_SUMMARY detectable, but not identifiable, in the original single-dimensional data. An
ST:STUDY_SUMMARY evaluation of this approach in the context of patients with recurrent
ST:STUDY_SUMMARY Clostridioides difficile infection receiving fecal microbiota transplants is
ST:STUDY_SUMMARY also included. Overall, our approach represents a powerful strategy for deeper
ST:STUDY_SUMMARY annotation of the metabolome that can be implemented with common
ST:STUDY_SUMMARY commercially-available instrumentation, and should be applicable to any dataset
ST:STUDY_SUMMARY requiring deeper annotation of the metabolome.
ST:INSTITUTE University of Michigan
ST:DEPARTMENT Michigan Compound Identification Development Core
ST:LAST_NAME Anderson
ST:FIRST_NAME Brady
ST:ADDRESS 1000 Wall St, Ann Arbor, MI 48105
ST:EMAIL anderbra@umich.edu
ST:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 8
ST:PUBLICATIONS Publication to come later
ST:PHONE 734-232-8177
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:AGE_OR_AGE_RANGE 61.1 +/- 15.2
SU:GENDER Male and female
SU:HUMAN_LIFESTYLE_FACTORS Unsuccessful antibiotic treatment for recurrent C.difficile infection
SU:HUMAN_MEDICATIONS Vancomycin, Metronidazole, Fidaxomicin, probiotic
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1130_CDiff_CSH_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1130_CDiff_CSH_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0801_Neg_Blank_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_03.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Neg_MS1_Redo.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Neg_MS1_Redo.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_04.mzML
#COLLECTION
CO:COLLECTION_SUMMARY All participants were enrolled under IRB #16-2283 at the University of North
CO:COLLECTION_SUMMARY Carolina Hospital. Fecal samples were collected pre-FMT and six months post-FMT
CO:COLLECTION_SUMMARY for eight patients with prior unsuccessful antibiotic treatment for C. diff.
CO:COLLECTION_SUMMARY infection. Fecal samples were aliquoted into Eppendorf tubes and stored at -80
CO:COLLECTION_SUMMARY ºC until extraction.
CO:SAMPLE_TYPE Feces
CO:COLLECTION_METHOD Colonic flush
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY Fecal samples were collected pre-FMT and six months post-FMT for eight patients
TR:TREATMENT_SUMMARY with prior unsuccessful antibiotic treatment for C. diff. infection.
TR:TREATMENT_SUMMARY Participants had received previous therapies including metronidazole, vancomycin
TR:TREATMENT_SUMMARY short course, vancomycin taper, fidaxomicin, or a probiotic prior to FMT.
TR:TREATMENT Fecal microbiota transplant (FMT)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Fecal samples were weighed into pre-tared 2 mL Precellys (Bertin Corp.)
SP:SAMPLEPREP_SUMMARY compatible vials, and one 2.8 mm stainless steel bead was added to aid
SP:SAMPLEPREP_SUMMARY homogenization. Fecal matter was homogenized using a Precellys Evolution by two
SP:SAMPLEPREP_SUMMARY 20 s cycles separated by a 30 s break. Extraction solvent was used at a ratio of
SP:SAMPLEPREP_SUMMARY 1 mL per 5 g feces and was comprised of 1:1:1 methanol:acetonitrile:acetone
SP:SAMPLEPREP_SUMMARY containing 10 uM of D3-creatine, D10-isoleucine, D2-biotin, D5-tryptophan,
SP:SAMPLEPREP_SUMMARY D3-caffeine, D3-octanoylcarnitine, D3-palmitoylcarnitine, D4-deoxycholic acid,
SP:SAMPLEPREP_SUMMARY D4-cholic acid, and D7-arginine as internal standards. Following extraction,
SP:SAMPLEPREP_SUMMARY samples were centrifuged for 10 min at 17,000 rpm. 100 uL aliquots of
SP:SAMPLEPREP_SUMMARY supernatant were transferred to Eppendorf vials, dried under a gentle stream of
SP:SAMPLEPREP_SUMMARY nitrogen, and stored at -80 ºC. On the day of analysis, the dried extracts were
SP:SAMPLEPREP_SUMMARY reconstituted in 85:15 acetonitrile:water for HILIC analysis or 9:1
SP:SAMPLEPREP_SUMMARY water:methanol for RPLC analysis with volumes as described below. Pooled samples
SP:SAMPLEPREP_SUMMARY were prepared by combining equal volumes of reconstituted fecal matter extracts
SP:SAMPLEPREP_SUMMARY from all subjects.
SP:PROCESSING_STORAGE_CONDITIONS On ice
SP:EXTRACTION_METHOD 1 g feces / 5 mL of 1:1:1 methanol:acetonitirle:acetone
SP:EXTRACT_STORAGE 4℃
SP:SAMPLE_RESUSPENSION 9:1 Water:Methanol for Reversed phase - CSH; 85:15 acetonitrile:water for HILIC
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Individual subject samples, fractionated and unfractionated pooled samples, and
CH:CHROMATOGRAPHY_SUMMARY analytical standards were analyzed by HILIC (Waters BEH Amide, 2.1 x 100 mm, 1.7
CH:CHROMATOGRAPHY_SUMMARY um) and RPLC at high pH (Waters Charged-Surface Hybrid [CSH] C18, 2.1 x 100 mm,
CH:CHROMATOGRAPHY_SUMMARY 1.7 um) in both positive and negative ion modes on a Thermo Vanquish Horizon LC
CH:CHROMATOGRAPHY_SUMMARY coupled to an Orbitrap ID-X mass spectrometer. For HILIC separations, mobile
CH:CHROMATOGRAPHY_SUMMARY phase A consisted of 95:5 water:acetonitrile with 10 mM ammonium formate plus
CH:CHROMATOGRAPHY_SUMMARY 0.125 % v/v formic acid and mobile phase B was 5:95 water:acetonitrile with the
CH:CHROMATOGRAPHY_SUMMARY same additive concentrations. HILIC separations utilized the following gradient:
CH:CHROMATOGRAPHY_SUMMARY 0 min, 100% B; 0-0.5 min 100% B; 0.5-7 min 85% B; 7-9 min 85% B; 9-16 min 50% B;
CH:CHROMATOGRAPHY_SUMMARY 16-16.1 min 100% B; 16.1-20 min 100% B. For CSH separations, mobile phase A
CH:CHROMATOGRAPHY_SUMMARY consisted of water with 10 mM ammonium acetate plus 0.025% ammonium hydroxide
CH:CHROMATOGRAPHY_SUMMARY (v/v) and mobile phase B was methanol with the same additives
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um)
CH:SOLVENT_A 95%water/5% acetonitrile; 10 mM ammonium formate; 0.125 % v/v formic acid
CH:SOLVENT_B 5% water/95% acetonitrile; 10 mM ammonium formate; 0.125 % v/v formic acid
CH:FLOW_GRADIENT 0 min, 100% B; 0-0.5 min 100% B; 0.5-7 min 85% B; 7-9 min 85% B; 9-16 min 50% B;
CH:FLOW_GRADIENT 16-16.1 min 100% B; 16.1-20 min 100% B
CH:FLOW_RATE 0.3 mL/min
CH:COLUMN_TEMPERATURE 55
CH:WASHING_BUFFER 9:1 water:methanol
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:DETECTOR_TYPE Orbitrap
AN:DATA_FORMAT .RAW
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Mass spectrometer settings were as follows: sheath gas, 40; aux gas, 10; sweep
MS:MS_COMMENTS gas, 1; ion transfer tube temp, 325 ºC; vaporizer temp, 300 ºC; orbitrap
MS:MS_COMMENTS resolution. 120000; scan range, 70-800 m/z; RF lens, 45%; normalized AGC target,
MS:MS_COMMENTS 25%; maximum injection time, auto; microscans, 1; data type, profile; internal
MS:MS_COMMENTS mass calibration, EASY-ICTM. Positive ion spray voltage was set to 3200 V.
MS:MS_COMMENTS Instrument settings for MS1 and MS/MS methods were identical, except orbitrap
MS:MS_COMMENTS resolution was decreased to maximize MS/MS spectra collection. The
MS:MS_COMMENTS data-dependent MS/MS methods utilized the following settings: full scan orbitrap
MS:MS_COMMENTS resolution, 60000; intensity threshold, 1.0x104; dynamic exclusion properties;
MS:MS_COMMENTS exclusion duration 3 seconds (exclude after 1 time with +/- 5 ppm); isolation
MS:MS_COMMENTS mode, quadrupole; isolation window, 1.2 m/z; activation type, HCD; collision
MS:MS_COMMENTS energy mode, assisted; collision energies, 20, 40, and 80%; detector type,
MS:MS_COMMENTS orbitrap; orbitrap resolution, 30000; normalized AGC target, 20%; maximum
MS:MS_COMMENTS injection time, 54 ms; microscans, 1; data type, centroid; cycle time, 1.2 s.
MS:CAPILLARY_TEMPERATURE 325
MS:COLLISION_ENERGY 20, 40, 80
MS:COLLISION_GAS N2
MS:DRY_GAS_FLOW Sheath: 40, Aux: 10, Sweep: 1
MS:FRAGMENTATION_METHOD Assisted
MS:ION_SOURCE_TEMPERATURE 300
MS:ION_SPRAY_VOLTAGE +3200
MS:IONIZATION Positive
MS:MASS_ACCURACY 120,000
MS:AUTOMATIC_GAIN_CONTROL 45%
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples HILIC_R3_Pre_FMT_Pos HILIC_R3_Post_FMT_Pos HILIC_R4_Pre_FMT_Pos HILIC_R4_Post_FMT_Pos HILIC_R7_Pre_FMT_Pos HILIC_R7_Post_FMT_Pos HILIC_R8_Pre_FMT_Pos HILIC_R8_Post_FMT_Pos HILIC_R9_Pre_FMT_Pos HILIC_R9_Post_FMT_Pos HILIC_R12_Pre_FMT_Pos HILIC_R12_Post_FMT_Pos HILIC_R13_Pre_FMT_Pos HILIC_R13_Post_FMT_Pos HILIC_R14_Pre_FMT_Pos HILIC_R14_Post_FMT_Pos HILIC_Blank_Pos_01 HILIC_Blank_Pos_02 HILIC_Blank_Pos_03
Factors Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:0.5x | FMT:Pre | Sample type:Fecal matter Concentration:0.5x | FMT:Post | Sample type:Fecal matter Concentration:N/A | FMT:N/A | Sample type:Blank Concentration:N/A | FMT:N/A | Sample type:Blank Concentration:N/A | FMT:N/A | Sample type:Blank
2,5-DIAMINOPENTANOIC ACID 869004 204045 758180 864840 844223 204045 1282519 967299 254163 859544 549250 2519102 756826944 265971904 3324728 204045 1231601 919657 14040690
2-(DIMETHYLAMMONIO)-3-METHYL-BUTYRATE 17889664 78650648 3617282 11294236 2481298 26329638 2763118 124967088 6944075 26388706 28940390 344194016 6074806 20031648 22817010 10231529 368813 764186 207281
RIBOFLAVIN 31315730 58696356 11051223040 139199840 45526864 36967840 5955187 20084248 69984288 92009400 138737344 79275288 79421704 11942112 24184684 78142176 6062 11373 4253.35
N-METHYLTYRAMINE 1394147 183697 9167441 1617480 2223823 20048914 14578079 43948644 100787968 120237312 530235 6081980 5119399 3291301 6887025 7775063 149370 97553 123830
DL-THREONINE 17326540 18934072 12532109 12347754 6589562 48831208 2720482 19941596 11739677 25285984 7869580 62709084 29488350 126917192 4067040 35341624 287433 367428 2555051
AZELAIC ACID 76937 244272 2268211 1435067 699163 617516 769601 1123159 1621715 547980 352856 349329 1080812 669728 772264 280751 6062 94580 141230
2-[[(4R)-4-[(3R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACID 136881632 723233 59198248 13536199 28560880 1701981 806658752 3851171 25049646 8414020 173240 3087040 269797472 1184368 21975 322698 66201 28466 21975
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID 43554 1008618 8415310 150904 23575220 43017 50382596 4981844 2179525 826374 1288044 458522 97438016 61499408 25159732 287608 71485 34228 350498
GUANIDOACETIC ACID 538899 305299 66347 169783 14490249 268804 7250791 6740193 10545106 8670942 30015768 243184 37983240 19043226 40871844 978642 5379 7729.4 10349
BILIRUBIN 75001 277053280 345224 762553792 170006 184648480 141722 27462430 6586659 210074848 121527 5931426304 1517450 651 651 116974584 651 7729.4 4253.35
GAMMA-AMINOBUTYRIC ACID 30676490 19127600 64831176 22285044 106709592 45159536 24164870 34507752 18290702 131655248 35153764 6897611 37995588 433901536 8023623 24540032 3036383 2682354 162016
N-ACETYLPHENYLALANINE 2361666 1126697 3383882 3327434 7182947 6070807 3759021 3386518 2604276 5025034 1218314 1542327 2826677 10037528 13302902 4864261 659426 195819 58198
(2R)-2-AMINOBUTANEDIOIC ACID 101756 1974309 34949 55576 147193 26339 13867 159153 10984 7847 10832 4793308 16452818 7705252 6009 501033 6062 6009 2295295
N-METHYL-7H-PURIN-6-AMINE 9020064 2770334 3979272 29204316 127903 751441 7128619 13511195 5651421 50214480 3838027 31959134 1726507 2710321 19328772 60650812 236880 63654 4253.35
6-OCTADECYLENIC ACID 6640996 18972444 27544270 79282280 12473464 209923024 6795166 52273892 16163547 9977369 9987881 42364712 78485128 76254176 8630680 16596837 96658 437615 13643
CARNOSINE 755268 292987 1690564 248460 3931548 1718271 7067315 531258 2476310 12873504 1366892 518204 131710656 625041536 5936045 969993 6062 7729.4 163618
CREATINE 3421433600 7260811776 7086439424 70498176 7759234560 55190344 5521263616 281364352 3368938240 1104915840 8186419712 60459896 22207078400 14408707072 9752758272 49021476 2578502 88310 13260835
N(5)-ETHYL-L-GLUTAMINE 31648974 18140660 28915816 395299 15128991 6816274 18241696 4261821 35153952 6001666 79553472 3008816 12078309 15774195 22432842 8521640 87746 351838 1233556
CREATININE 1031505 13324067 23546708 15426 104138792 15426 84819296 35677840 43075288 66851856 24353038 15426 37227124 35589116 44237924 15426 234687 143066 15426
ISOHYODEOXYCHOLIC ACID 3675089 317038720 14844100 166573504 44530344 123115768 8319203 309772896 35278680 89402032 3352235 621913920 4211139 245728272 5458919 106946856 359266 188140 4253.35
GLY-LEU 293954368 57772084 21411374 20296794 72145656 146850208 98240376 68413152 116095952 24114642 158174800 91878768 38668236 127429400 121378496 53005896 493494 58846 78213
CIS-ERUCIC ACID 99026744 102478888 56309908 20810924 90450888 21783606 36586568 26167358 58675296 30306094 71339424 22792770 68806416 90262992 164843920 31457076 1013750 3489995 1239035
TYRAMINE 27833292 5430077 742934 841162 213924560 21234984 103137376 1055988 100003928 11539950 1055065 24920482 32686956 4934172 1942274 23875776 114274 1415058 126275
N-ACETYLTRYPTOPHAN 156041 186392 1143129 397849 739294 5596744 629964 627845568 248348 6049251 3757603 2421805 180422 6545 391899 1262722 6545 22715 9515
MANNITOL 52104036 6461288 6045379 1282663 1464759 9958178 537369 833850 591150 7600157 3923073 1543271 1073921 1353598 35125152 3298536 109417 54666 257721
HYPOXANTHINE 3407621632 1513843328 65858480 1619525376 227685168 6341042688 126883040 2948691456 1020673856 5032183296 419437216 9533408256 1103245440 2629893376 185162448 7757183488 4405801 369658 66738
METHIONINE 62669632 53747432 31280036 33401208 231194528 56973164 2985826 43517020 19331048 92920784 29590996 198954864 40420316 313445824 240131008 76277264 134221 48491 6724
2-AMINO-2-DEOXY-D-MANNOSE 140736992 123188024 139718240 376246 149675536 2954214 189620656 1233668 25663204 24760314 141198416 3384447 67022272 3773105 63254836 2126782 93953 210691 702296
2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ACETIC ACID 29571276 5893492 98525336 25224442 9326155 5747814 140918880 1627251 60330864 20422386 6269786624 29852358 480116672 8667075 3277227264 22357592 99177 344906 15996
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 8514190 1389899008 13299886080 1617531 2507057 3864572 1873974912 2481678 3248623 1479544960 1919692672 877907392 1178610816 870018048 1630130 847172160 682328 721826 4253.35
3-METHYLXANTHINE 301899488 330124096 6555595 10670483 22638888 54644788 239696784 441654560 296496448 361700224 2152805 125019880 2708252 31621732 1071241600 104023288 136757 115477 4253.35
DIOSMIN 1344447 1421145 15746936 37694 2027054 3726052 1070312 10681 9513314 208383 1276227 69158 2015671 149943 1798480 48789 6062 7729.4 10681
2,3-DIETHYLPYRAZINE 4323941 15538737 3030288 1015544 897500 1463927 2411357 9196468 6859502 6851206 264350 1382397 1322267 4336210 428540 2524680 287147 286588 7202
TREHALOSE 116983376 16313895 299013 2737527 7166188 6491193 10466180 538795 2698933 32455364 12255862 9780890 6049259 2819472 29464364 2178852 6062 7729.4 4253.35
HISTIDINE 65796580 61879112 30710638 3427632 770456896 204419280 367377216 22175216 32684716 78622200 9703835 45880716 309122080 643121792 557319744 36927868 47231 144157 5887870
N-METHYL-D-ASPARTIC ACID 37771256 68921200 6241832 871734 397482 500468576 3449703 3518108 5809925 65526 4969832 27291056 344187840 908219200 3272065 923071 9165 6081 2088765
TETRADECANEDIOIC ACID 589611 503976 3797014 34160096 1441547 9939450 419962 13743032 2731223 5206281 734415 6987625 1073909 3960013 1176885 17120310 19262 38847 43949
DILTIAZEM 29062 689148 1472298 3164486 8883944448 1.25E+11 3056175 2220840 1802778 1613594 1722242 5134726 88543504 186328 29062 525921 401879 129732 29062
PIPECOLIC ACID 144065600 55852084 74947496 261013536 1265068 284948512 2222083 528211680 87497296 84075888 52686316 410411264 23786066 33600436 19658090 235886624 3454614 1438012 1775888
THYMIDINE 65322 1061660 68454 290566 46007 102928 90191 1037472 124719 73834 4115 115355 14294 50358 4115 2253561 6062 9599 4115
3-METHYLHISTIDINE 11404741 26122908 7651514 842596 79416432 19412534 44023700 100740600 43934760 7741705 607529 25058076 2327559680 717227328 50459032 22883686 25923 80761 113077
ALPHA-N-PHENYLACETYLGLUTAMINE 109063848 144188 10603234 14843720 169837776 3333364 94673008 429028864 4455637 2664562 4242489 5018852 199581744 823901 2611816 1095936 617931 148805 144188
5-AMINOPENTANOIC ACID 124599360 81558464 69964792 60669440 1893950208 113342856 1238105344 15099500 1401958016 861498432 48354092 161569552 5190984704 951942848 504763168 102837968 6062 488674 12538004
UREIDOPROPIONIC ACID 1498795 72018280 53003296 99244 6744579 99244 5320688 1414076 36605420 590072 118538720 663792 6395737 364500 4690733 1028793 172572 139932 4253.35
LYSINE 7689081 4411004 3885113 5969394 8777251 136249856 9762378 7708240 4881838 70636096 5826309 31801042 1482361728 1408652544 65649224 82068072 49199 6924 6562392
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID 293954368 57783672 21420536 20295896 12915837 146654000 98240376 68383568 115826056 119455040 158049184 86772352 38626712 127183576 121300208 52966080 493494 65745 105083
BENZAMIDE 2560143 1832394 2683475 962124 3433846 1351726 4155652 14772773 3080124 5193191 4424094 3931248 1190934 6370543 138361 2718475 6062 79788 4253.35
DEOXYCHOLIC ACID 1058127 2119999 18142946 988548032 12054940 453418496 3064763 65101420 99557320 182821216 90942872 1947201408 81735856 3981928704 445107488 2850754304 9003 19798 4253.35
2-AMINO-3-METHYLBUTANOIC ACID 741868 2884709 1988843 60479052 976854 571212 3725671 805848 1609837 3787415 933940 3417976576 5185194496 2104089 3738313 3361853 4585055 4851952 1708654
1-METHYL NICOTINAMIDE 1438674 66931 6593085 17811294 2165976 4286773 66931 65423496 8619415 5743669 10188149 30160266 2999419 956796 2175731 4453487 66931 111527 341589
3,3'-DISULFANEDIYLBIS(2-AMMONIOPROPANOATE) 2350 176821 2350 2350 16476 108063 2350 2350 5756 2350 4976 54042 10779817 5855583 4920 22361 6062 7729.4 2350
DIMETHYLBENZIMIDAZOLE 92415 98212 162725 5216900 234960 129587 20762 1030412 242336 62028112 108290 144761 97311 244347 20762 124904 84980 79618 20762
UROCANIC ACID 541157056 419724288 601282880 934472384 155152288 1438199808 2800943104 704771264 939852288 1284844800 534798528 1789591040 1324847872 693468224 1570497664 2402951936 37244 324327 68286
L-NORLEUCINE 921082 1028194432 4722664 7248858 7350146 6126990336 900882 19033614336 8596313 16520809472 21033962 8100113920 242385440 8531184128 2071965440 502879232 2359906 717430 338359
5-METHYLCYTOSINE 11816984 1779934 13558413 33443810 83769656 17826052 9739145 18888430 15063653 16784902 12698783 3346071 8975649 7799502 27230748 56647036 51707 531850 69586
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE 11816984 1779934 13594595 33436222 83880296 17826052 9739145 18888430 15090611 16784902 12698783 3346071 8975649 7799502 27234928 56703844 51707 529972 33457
TRAUMATIC ACID 3422 3422 316873 3422 3422 3422 1040487 1228121 424502 3422 240148 116049 552947 3422 81281 105892 3422 7729.4 5635
(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL 889526848 32338414 196078 74538 15087 25515 251267 421652 91149 405297 282860 612258 10721898 318982 607081 626571 11676 39701 8552
(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)OXANE-2,4,5-TRIOL 35445580 32972486 35989872 360943 40197536 2023430 49139180 262995 3146068 7560662 37957548 2465391 41864560 1341336 18089744 653348 435688 270382 160995
ANSERINE 4971218 1311988 5415375 367927 8484092 8021478 8378909 1582160 12604146 4361011 1820388 10427718 671096000 1648847872 6699904 8194590 25298 10609 629895
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL 61406784 24246732 445478 866283 44824 44824 388467 6431015 3457978 3442185 543532 4708730 518391 301388 44824 44824 44824 149125 74540
PYRIDOXAMINE 55859996 62899828 22189786 93029000 16065533 64174660 27806244 172245648 85063096 130800928 112502216 16266949 29643578 44507028 47291048 170545584 6022634 98771 543832
GUANOSINE 1598113 853671 40656 1451989 4078 13778733 30919 1215729 136394 7130610 29890 4200112 5109494 1753754 19154 6222100 6062 4078 4253.35
CHOLESTENONE 31644808 81326528 101641768 362276096 14705490 46395572 9670548 220790736 13567174 173653920 77661760 225778592 3158404 9839072 18592696 79595552 6062 196273 21642
ARGININE 2033356 3714593 31425772 2071122 5561283 8989780 2808239 2572620 34299052 203900464 4743177 2222791 95289272 139826960 21592974 101003016 133862 13375 5506160
ADENOSINE 5972235 46071832 10201549 33523442 3681904 76103584 1962887 53943480 10694374 165655040 3703159 93709512 17624882 234649776 680795 124079648 192513 182837 4253.35
DEOXYADENOSINE 24907550 13419828 9089725 9558499 403778 74229072 1725533 75857360 10260038 133114472 14392705 251346304 3379080 26210156 2422343 273112640 40916 19605 4253.35
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 2083750 1296686 17190454 696407 3778157 15415411 16821636 23237806 23292962 2962595 101575872 6383569 18930106 19958792 7003461 47971448 305179 92934 67927
PYRROLIDIN-1-IUM-2-CARBOXYLATE 295862144 3630025728 3402711552 315707008 286700352 382870176 5195281 155770208 104658184 268822976 68154768 617530752 123605760 4905588 4162652416 31588008 2733182 1058803 2211049
CYTOSINE 32271576 8337690 8732109 20426450 29944912 145581424 7202017 45719280 16725180 183569936 9040196 214384048 10373746 20508442 2412098 601314688 192122 221791 7091
TYROSINE 94279760 69384912 66918020 84695768 254230384 159049408 30630078 175118224 35446996 83851024 46142276 198004352 28520470 119453320 363462240 61450872 2370851 451071 4253.35
CARNITINE 707766144 1144985088 492650336 410869568 961424576 113624032 70051816 121592056 489778816 761062336 488917600 559390464 1609187200 349032032 277301344 183701120 3147414 14743639 775994
QUINOLIN-4-OL 7222210 5400131 3312860 1158048 10649187 19464194 6842695 380851 4220592 5880238 13109200 14458679 5761246 498715 3051061 65960368 135015 113203 38428
IMIDAZOLEACETIC ACID 132773480 51694748 25007080 8039754 101694456 20266926 3681670 11146376 3482076 3272536 2041702 28662032 7795056 11309048 1616441 4977833 32864 124420 475798
DIMETHYL[1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-YL]AMINE 6534066 7494 908810 1568057 3450083 1158161 1051251 1193347 1868656 1065434 1720355 452169 7494 1146218 148664768 3744356608 62087 65134 7494
PILOCARPINE 13676086 1538112 49627576 33087706 39283152 12824071 35425372 127537200 38153856 54383860 68700832 64396016 1521219 441680 24865800 8454618 171701 109246 16665
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID 56728388 51002800 41400084 80538456 45921916 96705432 11538582 43350148 51639344 100503416 37672628 159194688 24579342 331838176 55224052 97134464 9648 123234 193063
PARAXANTHINE 20052952 9737238 88200152 20901260 5082665 4157007 90599560 245468064 84429552 70831408 4555121 6355307 11998233 5909 124784336 5909 274497 151796 5909
HOMOARGININE 311897 96376 657131 3681068 472412 504105 110041 4566741 421359 2183188 4291732 699861 79725712 112498048 1777717 13622823 183044 74330 14339529
AGMATINE 50589 616 811359 431598 375060 426150 154412 145392 3605172 5109764 565758 266714 1150000 61370340 348504 1966640 616 7729.4 4253.35
GLYCOCHOLIC ACID 13849079 36198292 51976960 39928348 196636816 9078437 1640660224 1557353 120128808 12100073 20059557888 8064436 1248196480 15371622 7606654464 22495408 28183 328657 647042
CITRULLINE 58872748 135800464 5710022 16822060 27379052 218875392 13189894 50536028 14204087 30825194 14549789 103480752 1584267264 148249728 10651818 74596016 440631 64698 1049032
PROGESTERONE 44371368 24091932 25202340 38066564 36811272 15505970 36451456 95327280 19400482 29127670 145865440 64735876 6359658 12874720 75772912 37891708 74181 321434 12311
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE 112894736 15317551 35587 11864508 1399717 1444038 45668856 8873462 265616 265935 15618387 238577 5287667 3372564 24512436 19447466 6062 7729.4 4253.35
LITHOCHOLIC ACID 652540 18645278 645007 17115516 3227668 17503572 2836033 57096956 293174 1967255 6309869 242121024 365690 22982348 22181144 66832276 21018 12280 40962
N-ACETYLARGININE 59389824 26493714 37202176 30547360 35940688 192642016 11078467 50025428 58913628 106499040 12759731 38229480 55829180 277285984 11757298 763054784 14346 12597 168905
GLY-VAL 106186640 8134899 10672019 6286468 12445235 60360636 16314827 16976940 16105646 22379186 10771240 47538472 65575972 124850464 3931949 34956832 41018 248568 1080881
SN-GLYCERO-3-PHOSPHOCHOLINE 105917520 86353040 6404179 2937737 11554514 7985083 6115219 3551029 6988255 9022856 11862126 17342942 177579968 148996400 4025770 2792135 4285823 1779839 22028942
ISONICOTINIC ACID 29802312 15781570 143718912 11463248 28689124 13593667 572714752 199158208 142380400 64943612 22956840 9229495 3176093 9037154 2731741 10513461 3460526 799020 650968
3-(PROPANOYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE 613757 35600916 371554 2686456 12937188 5117261 2484453 1356490 5894333 18003020 9557604 6120531 11811811 3264726 2894165 7213863 285761 134239 70745
INOSINE 581445 44771 44771 199582 573359 78086432 44771 44771 44771 4616846 44771 7552856 44771 44771 44771 10434919 170409 44771 191070
COTININE 33872920 29433744 459204 25559 437634 25559 383442816 372319168 1430842 25559 25559 25559 4067561 25559 17959756 60913560 95970 294357 25559
HOMOSERINE 108515 42365024 21982342 83353 10635188 1038678 6531885 253325 245200 527409 14848772 522959 8083444 8212118 160656 54075280 34498 153474 855996
GUANINE 69150584 14184622 28913964 46095132 153345 57202580 2116216 16096628 28794244 105999664 2949051 32672126 7353382 38963420 3399548 55718932 67545 95909 6439
4-ACETAMIDOBUTANOIC ACID 2407993 2208840 5995516 1770639 3371602 3739673 3523893 6972442 1715258 2294304 3109138 3149170 2719340 3207607 928954 2418532 463992 494836 44568
N(2)-ACETYLLYSINE 133529184 1053823 4142001 15711623 6021972 229242336 130023232 42322080 4944498 47081632 3316626 60217700 9593746 296303904 47807720 319078368 76851 87537 76804
RANITIDINE 1014123 738204 28787972 6664784 2360688 13593667 571775104 198974144 142493600 65057452 2376978 8918305 3010130 9037154 1999715 10513461 6062 1463635 650968
TAUROCHOLIC ACID 210231120 993861 46963156 21686404 99564208 13347469 1245272192 440464 32279790 6440737 2145667 450433 1262571776 8048862 786683 280043 177420 160833 58745
DIOSGENIN 1169583 2191145 7100941 21899574 1148422 10553984 1630301 6478499 8181972 10585123 30364262 36362452 3375732 52205928 17612764 35748484 36407 343454 191855
ESCITALOPRAM 1365917 2377179 392020 41202264 888135 1113783 1391240704 4509779456 27760488 271195 555712 21315990 3589630 7292376 228965 721793 263352 216719 28008
TRIGONELLINE 12750123 11856051 168007008 4879695 85190344 149840032 213904048 697626304 264921712 328942368 180788288 461095616 647585792 1528395136 128694192 90548672 337759 288856 1006542
GLY-TYR 3379392 467801 1517748 5301883 729740 66848308 9608233 797706 5154126 2876471 1647227 998954 1185826 7281315 3635073 2094472 62450 166697 83255
2-AMINO-6-UREIDO-HEXANOIC ACID 4117367 5193747 1281616 5542678 4881130 4015102 13580691 9320439 3388673 568485 5882895 2095583 22503486 11619304 3219927 7979954 6062 7729.4 9216
TAURINE 10498332 13813 4967186 2183 15044683 2183 1018733 2183 12334290 1226870 2183 2183 9410712 1662061 2183 2183 8315 7729.4 2183
FAMOTIDINE 23800688 296160320 8471 8471 360861 8471 8471 8471 513551 8471 105266 8471 1901304 8471 8471 8471 6062 7729.4 8471
BIOTIN 67841216 2851079 1747142016 1225949824 144568704 653301248 309927808 124936264 17389988 3247624 14026746 99976136 130308536 206567600 9637756 49681816 30803 7729.4 7217
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID 695541 4774502 1850683 1002127 991278 1652045 2459800 2319940 2372884 7182418 724929 1359091 1850936 93522 293354 826667 103966 282504 88194
DEOXYGUANOSINE 114919 114919 1255800 542968 334996 473974 127406 243026 157166 5993505 2335954 296305 470648 543011 1917206 1577843 6062 7729.4 4253.35
IRBESARTAN 1156188 218870 14059394 14087559 2180757 36677984 396816 33822504 2090543 14295172 8768586 16314011 1726554 1703351 415409 226035 6062 3152 4253.35
D-GLUTAMINE 50018008 29670754 160800368 28181616 7909435 107644480 1907611 36442460 10945712 68937448 22475686 101950264 173767744 16890908 2074083 124010656 684483 110434 2327692
LUMICHROME 119063 10532705 29278236 23969118208 61809 73306 64807 854553 72643 32040 48639 78764 143422880 8311792 47740 4469586 18055 32037 55568
2-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACID 1747846 9998890 9805483 16832766 2644177 9667400 5397453 3390270 7724880 6971275 447092 11053203 5969599 10051223 5869790 6244129 2972298 1172677 4253.35
DAIDZEIN 7659 432252 7878465 9716757 82432704 6600493 129873 2070739 180330368 30332826 110812800 13897459 946617 2305429 1074809856 1754295 7659 7729.4 34467
DIPHENHYDRAMINE 542944384 1057792832 1230777 5319108 1358899 2025346 599995 10139990 1919479 3739839 7960508 3748110 427559 271138 882630 927959 94613 90335 87113
(4R,4AS,7AR,12BS)-3-METHYL-1,2,4,5,6,7,7A,13-OCTAHYDRO-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-4A,7,9-TRIOL 17792 17792 138102 17792 17792 17792 17792 1246166 495621 4844399 17792 17792 17792 17792 188056352 1052788992 36903 37581 4253.35
7-HYDROXY-2,3,4,5-TETRAHYDROBENZOFURO[2,3-C]AZEPIN-1-ONE 8886347 13337639 22107922 11840330 353913312 27815062 132160544 18964936 22094000 44715628 167485568 17073094 1556045440 415024224 705730368 31190516 6062 12116 5342
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE 70822 70822 61760300 24778384 2653427 687132 148844512 230703536 435017120 282992832 1171877 2348394 1127086 239531 2862388 883128 111697 277480 70822
DIAZEPAM 6908703 6666636 72123448 74978 31362388 73413 18228670 948750 29120158 8937653 31388442 5936 3415237 159559008 327017664 3570506 14640 12397 5936
2-(2-KETO-1,3-BENZOTHIAZOL-3-YL)-N-PHENYL-ACETAMIDE 4669 4669 98652 4669 10983583 18883526 4669 81193 4669 47110 4669 4669 47719 31760 27975 15978 4968 4669 4253.35
2-(ALLYLAMINO)-N-PHENYL-2-THIOXO-ACETAMIDE 635557 51165 9882538 964098 2409312 1520542 31583248 38679080 79590816 59647436 4539534 4231392 1071003 219496 4519799 3082291 51165 80306 80390
3-(2,3-DIKETOINDOLIN-1-YL)PROPIONIC ACID 40633080 115985 801582 2876552 30690222 299866208 124089024 159393824 6711300 36370340 72249112 184583600 1933417 1457360 2019654 1885766 135312 121287 10995
1-(ALPHA-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE)-BETA-D-GLUCOPYRANURONIC ACID 504175616 305653952 2853624 1185413 1057375 1604295 2352996 3568720 467354 2020830 372165 2906100 6857319 46932 411698 732273 46842 69956 5615
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE 8609592 388448 5187331 238565 56115 42612808 183958 1356809 1989685 3780208 7389143 9528692 375700 2021304 842540 7992699 6062 7256 4253.35
5-(CHLOROMETHYL)-2-METHYL-4-METHYLOL-PYRIDIN-3-OL 221864 210416 5104151 2044184 19055642 193931 8515558 19634446 27393916 25938252 4424094 3931248 1190934 1123791 363290 303705 155967 198794 40818
4-PIPERIDINOBUTYLAMINE 96815648 63237024 35814252 6247058 657385344 2700256 22481774 2034640 121719480 22694538 2450574 5870541 112395184 70297760 114074232 229285328 240043 219495 35635
5-[(2,4-DIFLUOROPHENOXY)METHYL]FURFURAL 1246901 729342 4699629 632917 1165488 1959299 8986805 9506710 1537567 8240603 784423 3023879 456273 2587015 1848304 4042770 130890 234056 4253.35
(5S,8S,9S,10S,11S,13S,14S,17R)-17-GLYCOLOYL-11,17-DIHYDROXY-10,13-DIMETHYL-2,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-ONE 139570 78063 3702957 3318868 1561637 3017141 80055 7504512 2524211 488907 315191 6170780 1924312 1507407 1410691 1110104 6062 41123 55256
(4AS,7AS)-6-METHYL-1,2,3,4,4A,5,7,7A-OCTAHYDROPYRROLO[3,4-B]PYRIDINE 4514150 1930374 2660507 5608940 3468921 18801408 3084709 13003551 513429 3191310 3385286 536902 5982353 1303396 3193403 173199 44295 106028 79698
VALSARTAN 209191 1398 25131724 1398 8932886 4899 7214558 7838947 10247234 11555353 8015021 113504 723723 14321 1513147 300351 6062 1398 4253.35
OXIRAN-2-YLMETHYL (5~{Z},8~{Z},11~{Z},14~{Z})-ICOSA-5,8,11,14-TETRAENOATE 940220 1096545 40510228 380768704 1200391 57693080 91364520 2580215 135092880 1889425 4420888 1962231 866385 1140634 1805402 2075392 6062 48151 4253.35
(2-AMINOETHOXY)[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 19404864 13789489 5211122 11534 2332837 958293 12687395 77967 5653985 199814 4481097 11534 11367206 4746642 1398480 1123900 6062 11534 49581
OXAZEPAM 1206733 15150 169476512 5889822 31799378 51359 61954508 79045 28847928 3791453 4962723 66244 2373346 30801632 690095808 14833968 15150 7729.4 4253.35
N-[3-(DIMETHYLAMINO)-2,2-DIMETHYL-PROPYL]ISONIPECOTAMIDE 174315 61658816 481727 658156 16824536 40771152 944017 3169486 20171562 39766424 368503 2998149 11063258 40253296 33693608 32899118 189605 185217 192943
(2-TERT-BUTYLPHENYL)AMINE 450645 217525 17103 464284 17103 60653 17103 17103 916309 3185397 241667 2530960 261147 132108 17103 237433 99786 87150 17103
2-(CHLOROMETHYL)-3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDINE 11685868 10791806 21277412 26139478 9116709 3017943 6017755 24640780 17593456 9546919 5773821 5071808 11588320 9638632 8714587 38727472 12459328 1183388 10474024
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE 18991752 14119604 12984295 20415000 9826456 10367538 9955542 10188481 14226932 13303150 15444918 9747678 11611628 13699415 15110924 9662925 4667392 4132959 3666935
(2S,3S,4R)-2-(HEXADECANOYLAMINO)-3,4-DIHYDROXYOCTADECYL 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE 2779677 163570 133798 16049 1303705 43974 2718039 56558 224705 287046 2923969 30344 961553 72939 36961 45966 7317 14286 16665
PHYTOSPHINGOSINE 6438135 3641230 6569511 4530552 11868253 4477183 6681801 6683772 32256940 20706498 52123160 31814494 11561777 31659968 52357708 44453808 89247 209137 61217
(5Z,8Z,11Z)-EICOSA-5,8,11-TRIENOIC ACID METHYL ESTER 670881 77849 53183024 440772000 3414301 109309248 104588272 5177205 250160576 5646280 2330639 6056483 230920 2627170 4012525 3995557 6062 11696 7139
3-(3,5-DIMETHYLPYRAZOL-1-YL)PROPYLAMINE 129801 6089 507385 4474882 1353710 6599310 3784187 9960969 2390076 107744 1559250 6866451 19875384 873801 6089 1754483 150184 210723 91402
3-HYDROXYPROPANE-1,2-DIYL (9Z)BIS-OCTADEC-9-ENOATE 1998814 11312 2562005 2721911 13501852 14488723 22361906 12943055 1939060 1000251 16512779 7214897 8369396 155033248 690405 2860616 6062 11312 4253.35
5-PHENYL-1,2-OXAZOL-3-OL 1294936 11390 730550 8016681 8746626 3259517 2357069 1177817 1168420 1299335 387905 19264346 11390 757524 752271 1557540 29571 232171 11390
(3BETA,6ALPHA,12BETA)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(ALPHA-L-RHAMNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE 3838564 1607685 4123519 542722 108517 815663 132685 964555 14242335 317733 973476 2030906 684745 64397 2007431 64397 64397 7729.4 4253.35
(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL ESTER 232834 69573 677874 253626 19103472 2182853 4052377 2223952 21137364 10036432 788694 905175 73077848 5255689 510348 1384543 188040 398827 417939
(3S,6S,9S,15S,18S)-3,9-DIISOBUTYL-6-ISOPROPYL-15-METHYLOL-1,4,7,10,13,16-HEXAZABICYCLO[16.3.0]HENEICOSANE-2,5,8,11,14,17-TRIQUINONE 127190 9949996 3170425 1245867 70972 1397480 70972 12854848 19429124 19977918 7341207 1095467 2021437 130731 485237 1217367 122893 186410 70972
(2R)-1-(2-HYDROXYETHYL)-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL 13376135 1184104 1665164 910734 7878555 338523 4483857 1130795 23650786 29164762 30284376 19165984 4959997 7277403 13721519 6061566 326196 365477 109889
BETA-CARBOLINE 916447 280855 32619196 14025599 9804892 2130232 7367626 19486716 5287602 12865831 11067730 4690864 1000389 3973272 4754392 12972249 57214 337975 14378
PC 17:0_16:2 1025267 29107804 10787 10787 10787 58520 10787 41983 10787 569717 25684266 10787 471004 2444255 10787 32035 10787 17104 4253.35
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 44592844 47946736 22003750 16479510 21789742 121900832 13173313 10430909 30980006 52844276 17469210 152464048 54860904 51158748 65230448 10108422 5897702 19926216 4361058
4-HYDROXYBENZOIC ACID 2-MORPHOLINOETHYL ESTER 279619424 32474 2244523 872139 74558592 165288368 2160219136 178507200 340077184 23619006 1720767232 331651776 7320166 915102 17027464 2455522 52943 7729.4 32474
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL 6797187584 16187030 3679199 3679199 3679199 270900352 3679199 137944112 3679199 3679199 3679199 3679199 9999709 3679199 3679199 3679199 15445736 7729.4 4253.35
5-HYDROXY-2-METHYL-1H-INDOLE-3-CARBOXYLIC ACID ISOPROPYL ESTER 146431 64816 1503954 376025 2165931 4929376 560905 2223117 3651851 6628127 1050770 5356342 654649 3326547 64816 21735664 108270 153275 4253.35
3-METHYL-N-(6-METHYL-2-PYRIDYL)BENZAMIDE 5182539 3044544 7065339 1744848 2868746 2924084 5210461 10239875 17338058 15065224 13546879 24276920 2007937 1860700 6654146 174399 121892 145943 59111
ETHYL ARGINATE 13167607 28884 20732 1420177 2296126 766486 1036465 2056070 874552 4613953 3716519 3718829 1199860 22188182 3308066 78013992 100468 42126 20732
1-[2-[2-[2-[2-[2-(2-BUTOXY-1-METHYL-ETHOXY)-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]PROPAN-2-OL 16517792 27251796 20557874 5565313 22484092 6478590 17912356 5892315 16361761 26593834 21076532 5309761 60622540 23564106 28798236 10628296 32041114 49011160 49432132
NORDAZEPAM 1763153 25159210 50081396 39771940 37404392 2005505 805938 6288524 9034935 7411405 24690270 6092389 1602325 3700187 333383136 13259603 6062 9322 4253.35
3-METHYLCYCLOPENTADECAN-1-ONE 870930 2888694 5593275 35253816 685225 7215499 6659717 1702607 19562012 601052 767644 2304956 1349101 169052448 1434194 3077677 7889 12758 4253.35
(4BS,6S)-6-METHOXY-1,4,6,7,9,10,12,13-OCTAHYDRO-3H,5H-PYRANO[4',3':3,4]PYRIDO[2,1-I]INDOL-3-ONE 10363712 25142340 7107624 34878104 8747272 24154824 10134302 13360941 6087851 29125258 7752040 27994172 3746883 41400624 15170464 47078668 6062 12640 4253.35
5-[(2S,4R)-4-HYDROXY-5-KETO-1-METHYL-PYRROLIDIN-2-YL]NICOTINIC ACID 4660061 3920943 523050 827911 196280 407024 13857473 24371874 832754 674661 447212 1927554 141163 137662 215825 270582 54458 19376 4253.35
3,6-DIMETHYL-1-PROPYL-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLIC ACID 131617 39207 102740 749030 82159 137509 230024 7818368 272305 1748653 1072295 6686538 61768 725300 39207 45054 63968 167566 4253.35
(2R)-2-[[(2S)-2-AMMONIOPROPANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPIONATE 603302 1861004 2811487 284837 317560 292384 1170837 851174 905769 756428 1923831 2725622 49399572 27006612 1151905 506432 248932 142693 142590
PC O-36:4 9567 63856704 9567 96825 9567 67240 98007 88366 1754032 1022252 23470176 13685828 1448031 266863936 77611 426766 6062 9567 4253.35
3-PIPERIDYL(PYRROLIDINO)METHANONE 129801 539917 507385 107797 1364567 6599310 3784187 7051918 2390076 42213332 1559250 6882542 19875332 964278 43618 3200353 83159 190937 43618
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER 7660037 2631111 3881333 5021121 18318490 5538591 4438558 1968416 21427660 2473455 18599004 2311839 6421211 18704910 13971260 2258027 170451 259786 25359
CYTISINE 12175800 1390549 36218456 11694115 4590697 995495 39398544 72744456 401792896 250719680 4911214 3725069 6481846 2033127 1290285 1796630 513129 77135 334056
1-(9Z,12Z-HEPTADECADIENOYL)-2-(11Z,14Z-EICOSADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE 21941 332861 21941 54940 21941 21941 21941 73302 21941 21941 12077927 21941 76478 136123 21941 169116 6062 21941 4253.35
TETRAHYDROCORTISOL 2206399 4041595 4896315 606959 33215130 32959930 1255078 28060500 64489416 29108314 90184144 4593780 10068358 41696348 86282528 2627726 100856 129661 4688
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE 225661 7842 5824845 2715987 665134 1602509 12079719 78008504 1527460 9257699 5582396 4000352 7842 1596642 3099272 4331371 7842 11824 8461
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID 6681721 4345004 606979456 232766944 68694536 127973112 86010768 60900300 114690192 57734656 12237842 113054656 190457280 226734624 9964810 53374288 41873 98920 120739
N-[(2S,3R,4E)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]OCTANAMIDE 1372875 1263740 259980 99137 2098361 69282 1595744 14818093 2551162 2256483 3069868 350404 3496773 3230525 12768803 6323122 24520 69262 184931
1-METHYLPYRROLE-2-CARBOXYLIC ACID METHYL ESTER 428267 824514 3480760 4982556 1175479 3283279 6217785 11605524 4024351 5819641 3641875 6186622 1384298 3183538 1554581 7001572 2095471 49381 285457
1-METHYL-3-(2-METHYLPROPYL)-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE 301899488 330124096 6555595 10670483 22638888 54644788 239696784 441654560 296496448 361700224 2152805 125019880 6325373 31621732 1071241600 104023288 91431 131278 4253.35
TRYPTAMINE 9264856 3102464 2009577 2742670 45443 45443 219905 1180429 45443 45443 45443 7070208 45443 140588 94735 11641450 136929 59508 4253.35
2-AZANYL-4-(2-METHYLBUTAN-2-YL)PHENOL 172369 73518 356054112 171758224 20393896 6678524 480600 2759935 24618826 19026106 2060761 1955699 5806835 5257547 20195438 1615515 31951 110464 82555
2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 10274774 9213626 13020031 5238564 7513142 2106065 3453005 3535976 4242565 16172148 6535573 2590606 49303000 11229941 9978273 3468604 1680737 3063904 4647000
2-METHYLPYRIDIN-3-OL 123656152 18944926 4685751 995046 148517 1198387 5889701 15203101 4335502 3942469 6693308 14240210 5396914 6378611 1554335 1635245 220913 916679 929122
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE 12365 12365 53250 433187 12365 21838 12365 12365 12365 9192197 60373 73956 69551 35589 136888672 112737640 6062 32868 12365
2-(1-ISOPROPYLINDOL-3-YL)ETHYLAMINE 217355 92230 39102684 2450968 5796688 763417 145745504 328017280 48503632 45011364 218350 3459651 207702 175047 4336251 814681 15048 17707 4253.35
1,2,3,4-TETRAHYDROQUINOLINE-6-CARBOXYLIC ACID 40791328 1264470 479070 265876 1577176 8370 4017821 5121436 1083284 905247 3121680 5084821 8370 8370 183764 858440 8370 21852 4253.35
(5,7-DIMETHYL-4H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINE 2394496 85755 1249084 896028 2377940 1314733 10211994 13226259 5091724 3919514 2095853 4780519 27611 652814 3967291 2751769 49709 7729.4 27611
(3-PHENETHOXYPHENYL)AMINE 578262 6023861 1631963 220547 60339752 3157182 3161376 1564739 356904 950221 4067613 6661342 228942 1819878 5517603 9148993 73472 176217 4253.35
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4-HYDROXY-6-METHYLOL-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-2,4-DIHYDROXY-6-[[(2R,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3-YL]ACETAMIDE 23298 2688983 8188 8188 105486 513430 24264 8188 25482 8188 8188 8188 3663354 8188 46059 8188 6062 7729.4 4253.35
N-[2-(4-HYDROXYPHENYL)ETHYL]ACETAMIDE 13732091 16610990 21621884 3696344 23252476 20020856 4335459 2794473 30634144 2340062 3484006 56696024 56091096 4443628 1543345 7873111 162297 3837519 645585
SPERMIDINE 42721 42721 42721 42721 65291 80690 242485 142009 42721 1473345 2935464 6016159 987673 9525125 944275 247511 55601 125983 4253.35
METHYL (2S)-2-[[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO]-3-PHENYLPROPANOATE 985571 101969 1464044 24450244 17644004 7515905 2492142 594559 2793106 1715025 195094 37638 803216 1420370 2787815 304378 6062 18110 4253.35
4-(4-METHYLPIPERAZINO)BUTYRIC ACID 11910388 4248042 21938924 3387327 18756100 6877425 19349456 2352207 20219136 10185074 12285835 5396896 118410304 4661112 30798106 6368880 81768 168783 1234702
5-HYDROXYNICOTINIC ACID 1307596 28179 1764054 5974044 28179 16294124 3699959 31136118 18286436 32229412 38958948 35347004 30932710 6678151 23119942 6494309 28179 462864 220787
5-METHYL-1-PROPYL-PYRAZOLE-4-CARBALDEHYDE 403958 444436 1612159 309304 368882 32312 44262 11764595 866711 327791 32312 16760996 619502 356552 32312 32312 32312 104124 427066
EICOSANOYL-EA 6749017 11932880 8647931 7936007 4166589 8351697 3431471 17991874 3807665 2916465 18465792 8713262 5786541 1513799 11797561 2313088 79630 1022839 759274
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE 1582951 228136 582052736 622232000 1161975424 80402480 19356384 8878102 35962276 613902 4165562 1559536 747611 1607937 22879444 687215 6062 20775 4253.35
BIS(4-PYRIDYLMETHYL)AMINE 1438674 43290 2879315 1358164 539938 1387743 6552698 5944396 3488213 2863886 5790741 23512026 84468 2236339 1352123 6169706 43290 167281 251549
DETHIOBIOTIN 120858 9162 3433874 9162 3268642 9162 319806 776092 4474857 395819 26639 9162 3588673 10618617 3554779 312216032 17562 20534 9162
N-(2,6-DIISOPROPYLPHENYL)METHANESULFONAMIDE 1598085 7626388 3469889 43795444 3263390 97668184 821360 44706812 8796821 31330910 498512 99703832 2063591 52543288 4453529 80025208 270274 299930 441813
L-PROLYL-L-VALINE 7783690 1545489 822899 1242396 9267044 1544509 2559806 3051052 2541958 13138484 4060770 8249469 2326228 29246828 353897 4879788 22508 8640 8424
PE 19:0_13:1 4082533 9613627 274240 68563 159423 68563 420884 115014 840110 812605 3058004 68563 2134004 3283213 68563 400320 89548 132382 68563
4-ACETAMIDO-N-(4-NITROPHENYL)BUTYRAMIDE 370056 1372382 7117510 1550531 2050162 4891266 13248262 4357886 6557560 2172610 7485992 3934402 2800537 1076136 2664600 3272108 6062 2336677 305090
PC O-32:0 8863 6385949 8863 8863 8863 102106 8863 8863 698476 564860 176150 8863 9619964 9940569 42747 1460721 8863 15896 9944
5-KETO-1-MESITYL-PYRROLIDINE-3-CARBOXYLIC ACID 7540 429856 2961784 297161 130367 137154 6498124 10416962 40548288 20459696 53437 119259 7540 125895 7540 7540 7540 23420 36274
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID 53150980 2662333 38315740 122955176 238611696 70268480 6487042 73389200 24111310 36550212 75765160 236743120 3529656 22060554 186155056 20292546 159950 430718 48633
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE 4192363 40215116 9015174 6466159 3713327 8650509 8771293 605809 1660481 5973752 8193105 1246151 4627523 10162265 1904444 1766854 37836 21478 41682
1-CHLOROSULFONYLNIPECOTIC ACID ETHYL ESTER 6082789 6848901 1650909 7287387 2467684 79567 2639597 1874619 2607215 2323810 2090067 3269032 1024003 1675862 5338509 3351494 505548 506139 485218
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID 50801264 1714963 25389524 8867371 125514304 25923758 4132695 15271145 20271438 12488822 123340656 3613828 1881062 137108080 127748016 154821920 6062 7729.4 6289
PREGABALIN 2471439104 2870170880 450324960 18011371520 1918745344 6621541888 1917408768 927698368 4955879936 27797553152 9428670464 21045078016 1356111232 6035753472 1608843904 463645504 78553 477336 267971
POLYGODIAL 2334299 741604 1789154 1162747 8438724 9042029 946928 775812 5340111 4358768 7471836 1318918 15751089 9287328 9403524 411755 9163 13616 8006
GENIPIN 139325 8603 1222389 2291583 26525 105381 7167 8131368 86015120 29685626 129583 796686 7167 61136 63533 749844 15076 22446 15395
L-LEUCYL-L-ISOLEUCINE 62687100 11331458 100543560 718847 22896972 1945566 6719028 3299230 299267 2380919 9442912 1387585 112472136 16154777 1916453 2802486 162156 134271 48162
8-(5-KETO-3-METHYL-2H-FURAN-4-YL)-7-METHOXY-COUMARIN 28871916 411108 10865874 4857821 9999108 601543 3336116 132908 5581084 2070252 28680872 135954 656205 27253826 14559157 10215567 61633 10697 27203
(2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONE 23266248 2137081 13343387 14717273 6469839 37381676 71201760 363941472 26548052 2212974080 39756908 208229488 5744270 231085024 67409936 446334752 343174 231372 46411
3-ETHYLPIPERAZIN-2-ONE 73553408 13964854 100015616 13780 91337496 12487 110996328 686288 216064800 116145408 15254 1967493 128885 631042 1619144 275815 33096 61410 10979
{2-[HYDROXY(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHOXY]ETHYL}TRIMETHYLAZANIUM 1081840896 36754 1436124 791625 608872704 675503872 8332874752 708604864 1355334528 864639 6675655168 2761978880 33757920 6602741 113206664 15847638 36754 125377 158468
5-[(8AS)-3-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-4H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID 15246730 8198712 113826064 116681352 31876212 10191486 11872100 10767085 6829115 66038024 5162339 9550874 222227568 6476259 41787032 33483006 117216 298880 168350
2-[(2E,5E,7E,9R,10R,11E)-10-HYDROXY-3,7,9,11-TETRAMETHYLTRIDECA-2,5,7,11-TETRAEN-1-YL]-5,6-DIMETHOXY-3-METHYLPYRIDIN-4-OL 8472837 4076808 3964978 4175873 14441831 37613956 24992314 2099116 975000 4990751 12150197 3239730 1055661 1947297 5354359 1468959 3549041 16365005 607571
5-BUTYL-2-(ETHYLAMINO)-6-METHYLPYRIMIDIN-4(1H)-ONE 16129 16129 1195693 2332115 1214573 755227 171596 612110 771006 964444 1225671 2565083 427803 5387991 16129 17164016 124463 159488 16129
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 13274517 69959832 15895082 4941288 35525976 21039630 6128920 10887173 30098892 25793460 97753296 19889214 87525968 630534144 42155124 31216456 4546 10738 7738
PC 15:0_22:4 9120 3835821 9120 54940 9120 9120 9120 73302 9120 9120 5533040 9120 9120 94154 9120 60754 6062 9120 4253.35
RETRORSINE 1825882 1825882 17705432 1825882 5790916 1825882 40085272 68542288 209340032 142033008 1825882 1825882 1825882 19892534 1825882 59641968 6062 7729.4 13098543
L-ISOLEUCYL-L-ISOLEUCINE 1644203 1145199 205150 3960225 45009916 283094 1537307 701512 743132 13001063 520890 882207 18959 39267432 1262282 550984 152631 54475 24875
(13Z)-OCTADEC-13-ENOIC ACID 6636752 2203526 6046892 1810608 3171169 379695808 212286 46855776 750878 13986941 2564619 11087700 4557585 1712642432 687805 48080240 23123 20113 4253.35
2-CYCLOHEXYL-N-PHENETHYL-ACETAMIDE 1958023 250220 4304298 26750334 5891638 6492672 14598298 75677424 5078031 10679391 8270187 29417280 89091 735295 2028184 15605301 11535 1474 464
3-SUCCINIMIDOBENZOIC ACID 40633080 115985 801582 2876552 30690222 299977312 124089024 159462944 6711300 36370340 72249112 184594336 1933417 1457360 2019654 1885766 135312 52219 4253.35
(1-TETRAHYDROPYRAN-4-YL-4-PIPERIDYL)AMINE 1082279 2038482 5660272 1386280 39488 2697022 6825656 2311024 2023905 21348730 1522575 2412144 897857 81539 2535179 805590 306526 206236 39488
4-BROMOPIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER 1611324672 16221815 163829280 7652489216 149633776 300435840 374104704 326680608 21656471552 4223756032 662517440 283495616 567103808 175640720 277356672 230529296 120187 47318800 86330
2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE 956332 9949996 2542997 5962429 36864 36864 36864 15472805 1241384 1686257 15684079 34306692 947508 2804568 3830429 2998331 58344 36864 52124
5Z,8Z,11Z,14Z-EICOSATETRAENEDIOIC ACID 1512415 6008613 6343340 8990628 692561 1752707 1408679 5758592 3847864 7664423 7552581 5076563 4994377 13471350 13889251 10999239 28234 192119 4253.35
ACETIC ACID [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-ACETOXY-10,13-DIMETHYL-16-(1-METHYLPIPERIDIN-1-IUM-1-YL)-2-PIPERIDINO-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER 11529279 2025753 74883768 35812596 31367196 11611792 274976992 6078950 182513616 97981768 11976204 49481072 1410470 38472840 41778576 25018914 6062 54755 52303
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE 559004672 110772600 1163650432 771966464 267269616 730726144 438663424 519211712 278012352 5111661 221736608 406420448 493565376 23359618 132945816 243647120 6062 76836 4253.35
2-[(4-CHLOROPHENOXY)METHYL]-5,6-DIMETHYL-1H-BENZIMIDAZOLE 25493 25493 25493 25493 360958 75929 152392 264815 1401817 591337 33166 83437 426689 1734925 25493 644484 25493 222373 106613
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 16686430 1364915 15115145 15889963 2640695 9974615 9990116 15597597 1551906 690146 9005447 15535472 2166186 43059124 3136199 3725406 6062 6205 4253.35
PHENYLETHYLAMINE 1195640 8802930 4238095 3040924 3204065 2434311 3020854 4878564 124656256 1521386 1105431 5572857 138097728 21295526 1317484 19519178 209148 2116580 131797
CHOLIC ACID 734067712 713207744 611360960 104527584 1549656960 5042456 478227680 1286805 1532859520 1448612736 1568428672 307627488 2058442368 1530747648 1508990592 50635688 6062 163891 23298
FOSINOPRIL 1219627136 1303731840 96085296 170177376 62364520 74957744 22919348 23555410 2521798 901653 24564608 29573436 93052504 17267950 69965416 283106272 442046 373375 1018524
1-(2-CHLOROACETYL)NIPECOTAMIDE 2642425 1119197 1223949 743236 139040 2685468 1310915 422782 3191223 139040 1176437 11362541 2444898 4589434 404294 729586 6062 1050579 342514
PC O-33:1 2148 564126 2148 697341 2148 90415 2148 57427 2148 53788 83458 2148 2148 434977 103180 388606 2148 18503 9711
2,4,6-TRIALLYLOXY-S-TRIAZINE 1055278 199570 1031225 23766 914403 114620 1095026 23766 4008108 23766 1348619 1228067 1692943 830656 1874013 958528 91528 125088 23766
1-(4-HYDROXYPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 929322 963080 621682 67452312 3916638 922406 997353 1677435 18009746 825173 275752 77952 1150575 1478251 69617 1416178 153271 58706 119999
FRUCTOSE 29822248 294841 121392 106303 302034 12263086 230613824 2276753 609109376 890079 126809024 1910402 7679666 37670196 172675504 5966787 110157 182421 67607
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,5R)-5-HYDROXY-6-METHYLHEPTAN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL 8165913 3473466 6880870 5180564 2127498 4119278 6025648 5648782 5624079 4662952 15046726 15393849 92699440 29499668 11899149 11824187 6418 731118 508428
[4-(3,5-DIMETHYLPYRAZOL-1-YL)PHENYL]AMINE 4424 75366 21033682 89829 45025932 2745534 850225 4424 351920 292400 4424 99546 4424 263941 818818 4424 9435 9877 4424
THR VAL LEU 185358 49852 35403 790529 6032 515044 70176 4386806 62386 370497 303434 247286 105078 696478 407965 471741 21361 16076 4253.35
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE 20055 148573 74384272 9208288 1510495 1681796 336964 6396553 2391399 701193 20055 2268814 878176 551768 1206538 915829 320550 205239 20055
CORYNANTHINE 175275 2907 226382 522528 573058 205387 946163 1141451 225597 2418764 1190843 2449616 2907 285816 2531225 1068278 6933 2907 4253.35
3-ETHYL-2,8-DIMETHYL-4-QUINOLONE 481022 1159775 4239230 1547091 1783918 1407624 10147289 33455630 52859000 23257416 1010181 337623 1910388 1242443 125724 109943 121852 209989 52455
(1R,5R,9R,13R)-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.04,13.08,13]HEXADECAN-10-ONE 20805658 20068364 284831168 281662368 69380784 331978176 34277104 249157632 75014408 109406808 33137722 109710184 44070888 92800712 102196136 231238768 6062 22630 4253.35
2-(3-THIOXO-1,2,4-TRIAZASPIRO[4.7]DODECAN-2-YL)ACETIC ACID ETHYL ESTER 1372875 1263740 259980 99137 2098361 69282 1595744 14818093 2551162 2256483 3069868 350404 3496773 3230525 12768803 6334310 24520 69262 184141
3-ADENIN-9-YLPROPAN-1-OL 2476013 839634 2497669 25378282 121916 2183613 96067 41915112 3164028 5222097 11539736 29980678 21909100 4535639 1915052 8067422 14875 25931 11734
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 10809161 4111980 30543262 24393162 14462606 29928196 6436376 6282286 3705144 6016393 5872320 4254331 42342504 58912788 9717013 22202720 6062 16537 4253.35
4-(4-PROPAN-2-YL-1-PIPERAZINYL)PHENOL 3249499 52550 15237833 83117 251549 1982679 15746420 60015488 732738 1045944 1843536 2409642 114620 58554 2106927 431184 76128 115023 52550
L-TYROSYL-L-TRYPTOPHAN 1170861 1280666 21712166 541979 8453 98844 8453 248690 178642 1035498 359799 819742 8453 2988787 217785 694411 8453 8475 4253.35
PETROMYZONOL 86876 3777500 1984721 3862433 1434951 3258219 139698 11740239 2250911 2075223 7082370 53219264 4700684 4617677 20147026 15277764 33049 22357 23375
2-CHLORO-N-P-PHENETYL-PROPIONAMIDE 133989 1451944 5701500 42494700 3695267 140008224 5874307 71006520 11443375 32800656 1129303 27969796 285905 3027358 40771 96637104 115193 172823 21959
SM 14:1;2O/20:1 5289905 20770850 1116998 10786 4867531 490705 4541718 621085 227119 164124 3409150 1220743 43798208 3311671 2099896 10786 10786 14814 32706
2,3-DIHYDROXY-3,4A,8,8-TETRAMETHYL-4-[(1E)-3-OXOBUT-1-EN-1-YL]-DECAHYDRONAPHTHALEN-1-YL ACETATE 18344094 159300528 1421547 14454 2686491 279127 2852655 1725999 3933242 6486654 5666862 14454 2568889 1699634 1331141 621716 59130 27933 14454
L-VALYL-L-HISTIDINE 1197285 717846 4586912 708919 4543341 1017144 1097002 1065950 1967491 1071360 5180298 8922615 963027 79221040 1621746 6260166 8534 8589 4253.35
3-METHYL-4-(METHYLAMINO)PHENOL 685322 374807 2050269 1462992 2874978 2643285 3532146 1552678 1136589 1310594 1411463 2762152 3253020 1195374 1447988 2497355 2095471 76993 4253.35
(E)-N-PHENETHYL-3-PHENYL-ACRYLAMIDE 767697024 1619869824 450305 136451888 96220216 156530016 370674 533518528 699636 269509504 240642 61664408 18679922 139664496 3047394560 70181320 849972 463000 240642
OLEOYL-EA 1083051648 723466752 410499104 279527680 1166446720 616322944 381160800 16877604 1508532992 60830884 2418265600 1293863424 672881472 893538624 3276561408 837529600 462838 940255 431572
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE 7222210 5400131 3497034 8605882 535916 7021528 6842695 4254294 4220592 1417978 13109200 4180707 227466 2661763 3051061 7577181 165065 126932 10509
5-[(5-CARBETHOXY-3-ETHYL-4-METHYL-1H-PYRROL-2-YL)METHYL]-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER 687289152 467873568 59399 1666479 55388540 5734717 194995 3862061 4281393 7632298 102423 40387624 3674572 996025 13106735 1736894 10487 31197 173180
PI-CER 36:0;3O 300575 9540739 431178 6400 70389 281304 2036799 46489 268491 78755 6400 6400 993473 6400 6400 6400 6062 9575 11935
1-(2,6-DIMETHYLPHENYL)-2H-TETRAZOLE-5-THIONE 11829508 6242974 11340056 5868092 11257523 9366918 17095304 9634536 15617083 17213418 18483702 6018292 25444670 21988182 11503951 10101003 15499 53881 38187
L-THREONYL-L-LEUCINE 4502280 3408596 14026898 12902719 2026688 14290019 6224276 11433841 6891562 83928592 30442964 32870394 15962457 106707856 2536687 53541976 63459 61331 15325
2-DEC-9-ENYLGLUTARIC ACID 199728 1537559 50910172 377718240 8241410 65545892 125087192 8991134 147618176 4847160 3051106 5535892 5284141 8173936 2376675 1977319 572522 783901 875154
7ALPHA,25-DIHYDROXYCHOLESTEROL 6160161 1496078 8009676 4154235 3482534 8685517 3788700 4731552 10964549 3692948 6346201 16451686 17444136 18100796 17244320 9143226 183129 380011 84334
L-LEUCYL-L-TRYPTOPHAN 542469 27771346 3615766 13148446 8181795 828647168 8521 371017696 2191987 15182893 1643621 287415104 1473190 50507056 1909262 207210224 9886 8521 4253.35
1-METHYL-4-[2-(4-PIPERIDYL)ETHYL]PIPERAZINE 16577366 3658309 9396140 2317445 27539226 4295036 35368876 32661116 35459332 13984992 3190462 8042227 65308540 8037511 25678352 32485340 554255 1466129 264244
9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUM 29223730 20448760 6896108 3601031 5855567 4661092 2347654 10928317 6524294 44898480 2642224 7572740 9309138 3493665 3612854 5354480 1376533 1766169 1767387
2-FLUORO-4-PYRIDONE 4764270 107980 6571570 1584001408 193824640 3231129 7420123 8567502 1948823 3440719 158555 545812 2207769 3342702 2159162 1118174 65000 134424 4253.35
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE 29880226 3850500 1559256 214224 896009 2817575 20421882 458534 98538048 11015704 1626347 2140969 19950524 17220790 10073490 891675 15669 12475 11011
1-MESYLNIPECOTOHYDRAZIDE 4887038 218928 470792 757329 3302531 1569318 9640784 218928 4214110 1425373 1240057 1692909 3733609 882160 1270828 2819608 14801615 2852633 414592
(1S,5R,13R,17S)-17-HYDROXY-10-METHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]OCTADECA-7(18),8,10-TRIEN-14-ONE 1414429 86689 1065003 735315 13321 13321 1984912 6176711 343584 3120123 13321 13321 16726612 13321 13321 213795344 13321 17786 15123
L-ALPHA-ASPARTYL-L-ISOLEUCINE 3431585 5184240 2559459 631245 2783397 32602414 1447153 4457228 121908 988436 1158901 8327431 127998792 108320264 419615 744013 18084 2541 103109
1-PYRIDIN-4-YLPIPERIDIN-4-AMINE 5609 5609 56429616 263349 5609 5609 90747984 164382480 394518912 376488864 5609 5609 2888831 5609 5609 5609 12841 10742 5609
THIOBENZOIC ACID S-[(Z)-2-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-1-(2-PHOSPHONOOXYETHYL)PROP-1-ENYL] ESTER 5718 40101 10248641 6042386 5718 490117 5718 532168 5718 890760 60538 8280295 162182 273638 12765 5718 6762 8396 5718
1-[4-(4-AMINO-2-METHYL-PHENYL)PIPERAZINO]ETHANONE 139691 183943 17599094 1354197 807708 4083293 34227248 41190552 43584760 26496872 725441 1724768 1867837 352069 2640161 1947012 183564 116270 26533
(2S,3R,4E)-1,3-DIHYDROXYHEXADEC-4-EN-2-AMINIUM 2536932 13002551 9018374 471250 10734032 1815138 2721937 1208980 4209556 5084510 15070994 8577505 20737624 32996034 11550060 12743794 332284 672566 121273
3-METHOXYPROPYL(7H-PURIN-6-YL)AMINE 1787570 11442 609384 61585 4638318 4336860 11162554 3463865 8397516 6931598 2186001 6296327 52253 53282 11442 67766 39483 31413 11442
16-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5'-DIHYDROXY-3',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,6'-TETRAHYDROPYRAN]-2'-ONE 120080 32654 449429 890544 226631 316214 141073 280631 1317417 858360 892814 79463 121158 279110 73868 2953793 6062 10292 4507
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID 542469 27771346 791727 74094024 8181795 828292352 1471896 370970624 50273328 173074672 1439824 287333760 1473190 318587776 548661 207176624 9886 8521 4253.35
2-(3-KETO-6-METHYL-1,4-BENZOXAZIN-4-YL)ACETIC ACID 376396 34686 9208775 6078661 3869698 117745 3153179 39013528 13994266 7731559 211519 2058247 34686 34686 86666 41314 34686 7729.4 4253.35
PE 20:0_13:1 20678846 14826411 4953908 37013 2332837 958293 11627246 77967 4531239 199814 6199480 12342 14488762 7953363 1368754 967052 12342 15610 21382
(2S)-2-[[(2S)-2-AMINO-3-(1H-INDOL-3-YL)PROPANOYL]AMINO]-4-(METHYLTHIO)BUTYRIC ACID 2627 88311 2627 213191 2627 314392 2627 559174 1838787 807541 2627 2488420 2627 5589597 1699202 953857 6062 8251 2627
METHYL (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE 6112529 8120816 46473472 213358416 44530344 124760480 8319203 33594940 155887536 274249312 138861280 598628224 133080656 1270491264 580824448 543326848 739062 78353 4253.35
1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID 1770015 285515 2837039 3422798 10763024 2477144 7451371 5016280 16413287 17200802 2473969 2253483 42355948 6099648 9038652 6454772 42856 267406 111156
6-METHOXY-7H-PURIN-2-AMINE 233651 193404 41306 1569341 221280 292320 5113 5116598 183039 1496345 714712 1115340 103683 365947 976973 1192979 6062 10998 5113
L-SERYL-L-ISOLEUCINE 761293 1261523 1974271 2598394 13853269 1301682 3663842 4313180 1673210 1999001 629151 836509 5908632 8044466 737456 2155546 36927 24192 8130
N-CYCLOHEXYL-4-(DIMETHYLAMINO)THIOBENZAMIDE 1938 23161 2240484 522800 1997979 2581460 3313153 5441293 4212093 2959505 1626213 593258 10943013 7735031 2105000 683225 5996 17369 1938
(3E,5R,6E,8S,9E,13S,14R)-5-HYDROXY-8-METHOXY-5,9,13,14-TETRAMETHYL-1-OXACYCLOTETRADECA-3,6,9-TRIEN-2-ONE 22549626 14028061 30215498 18252192 16509186 25346070 17950178 6789778 7243637 7272653 6708452 6468511 12917870 21375948 20935508 17879150 123959 75315 21298
(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID 23812338 19242932 9115164 9446897 24496288 33895224 75122568 105695400 44377320 27211026 92772376 66221252 13422665 2898307 20827916 7036270 6421 14623 8793
2-[(4-CHLOROPHENOXY)METHYL]-6-METHYL-1H-BENZIMIDAZOLE 598423 905122 887994 379712 504471 1036014 721634 1508797 590058 752388 345281 2389028 919362 26068 2134320 3029131 26068 54913 48868
(3R,4R,4AR,6AR,6BS,8AR,12AR,14BR)-3-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4-CARBOXYLIC ACID 1803797888 1776845824 2055646 21175800 491898 6793259 10031129 2416445 16416885 36039772 931692672 1026686400 351495840 127674472 185131072 5707696 48472 26810 23013
3-HEXADEC-15-EN-7-YNYL-4-HYDROXY-5-METHYL-TETRAHYDROFURAN-2-ONE 243535 458926 175428560 1596805504 4387252 199144720 654526016 9036177 501368416 7704460 7399487 6064825 695454 2945226 12102136 9258598 64700 56256 83036
LANOSTEROL 6954105 4722564 40285212 5559668 19520124 29709288 6801531 25195308 3115215 18409544 6514741 8315314 24476844 60559280 3435014 3243397 6062 4320 4253.35
[4-AMINO-6-(CHLOROMETHYL)-S-TRIAZIN-2-YL]-(2,4-DIMETHYLPHENYL)AMINE 34946 725867 3774408 3605874432 4250 77455 542954 289336 280311 67944 120847 2253334 21320734 526975 1382138 196719 6887 9768 4250
1-HEXADECANOYL-2-(9Z-HEPTADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE 20678846 14826411 4953908 37013 2332837 958293 11627246 77967 4531239 199814 22346178 9284 14488762 7953363 1368754 967052 9284 15610 18835
7-[(2R)-2-[(E,3S,4S)-3-HYDROXY-4-METHYLNON-1-EN-6-YNYL]-5-OXOPYRROLIDIN-1-YL]HEPTANOIC ACID 293425 3784 57503732 571014 3784 3784 3784 8343585 59488704 309222 459569 116421 22907 3784 3784 341963 6062 7729.4 3784
ETIOCHOLANEDIOL 9390056 8422030 4944397 922213 6594227 3683510 9889821 127563384 4142094 7415831 48523308 10140699 2988985 1896848 9390664 6591678 6854 18567 9825
REBOXETINE 1117523 145184 152413 1034750 404541 156057 6298468 10144333 1095616 1160019 384702 2938974 216298 2881906 52788 2544739 110235 157298 47277
7-[2-OXIDANYLIDENE-5-(3-OXIDANYLOCTYL)PYRROLIDIN-1-YL]HEPTANOIC ACID 78633136 12901873 3403673 9292326 5535475 393633 322350 389603200 3645246 16408521 1016229 2698768 95093 5429047 4163140 175413936 70748 85220 51277
2-(5-METHYLPYRAZOL-1-YL)PROPIONIC ACID 4950592 112931 12848822 4076011 4510300 2450791 421408 10779421 2868965 8989518 4837860 1489033 457194 998200 337268 40610732 526292 201055 71001
(2S,3R)-3-HYDROXY-2-(METHYLAMINO)BUTYRIC ACID 16812686 21065598 7416694 35794720 1118645 21712658 4429194 59018804 29906620 47259528 40656792 87148552 3005022 18723504 19206082 71606336 101257 47142 128750
12(13)-EPOME 32957574 57469976 22331090 25804936 41846740 100750800 40876064 89680312 33492416 22660092 52504112 61605416 27991538 109489568 148704688 163065120 77166 229769 124332
GLYCYLGLYCYL-L-ALANINE 10012875 1862733 347278 455130 13398949 15685143 117347 254168 2480330 521305 1846601 18103828 6614593 12408082 1540373 6765779 1180432 806033 196637
SINAPOYL ALDEHYDE 55160600 28956808 4557509 6636017 12746820 2572165 6755229 843282 2350876 58142132 11915055 12441576 2265624 2135079 4396596 22118284 1264026 160273 2057069
5-[[1-(2-AMINOCARBONYLPYRROLIDIN-1-YL)-3-(1H-IMIDAZOL-5-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]AMINO]-4-AZANYL-5-OXIDANYLIDENE-PENTANOIC ACID 31966 17678 193608 333262 45456 1961234 2134 651449 284568 274703 59784 3715760 4241765 1216448 140311 560707 4817 2134 6677
DIETHYL 2,4,6-TRIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE 9713092 392853248 66648444 1067609280 48341732 2485038848 12229801 1287929984 251157536 795686528 23390780 2790508288 11590837 1007783040 566766 2063328896 148113 94652 32336
2-(DIMETHYLAMINO)ETHANESULFONIC ACID 273876 7795085824 3338691 3000091 4024139008 44076472 3312723456 1708778 2320923136 1798813440 6715837 3425244160 116350640 4644472832 9672647680 568974720 4841640 1005039 1212903
4-AMINO-N-METHYL-N-PHENYL-BENZENESULFONAMIDE 98198 255927 39032 39032 5941754 111245856 39032 39032 39032 217779 39032 39032 39032 39032 39032 39032 6062 7729.4 4253.35
1-(1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)BUTAN-1-ONE 163503 96645 153399536 8380787 138920 167650 310100128 608356352 1259814912 702646016 219362 143026 3630762 41060 316693 562268 74335 133414 4253.35
L-TYROSYL-L-PHENYLALANINE 453411 71779 111029 509831 11260 1933090 1032420 3906531 2567286 3379057 881475 5453072 11260 8069635 722460 2396332 17159 11260 24106
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-PHENETHOXY-TETRAHYDROPYRAN-3-YL]OXYTETRAHYDROPYRAN-3,4,5-TRIOL 6603 102176 7929163 379282 7174045 103814 7469690 1732127 534053 73879 13386527 6603 9845342 6603 4376452 1937818 6603 8868 8694
(2E,10E)-11-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-UNDECA-2,10-DIEN-1-ONE 5516760 6304161 3717999 1317460 2076118 4329077 22713094 32114844 14145155 745604480 15887385 46511504 1500508 33558928 19285946 127265576 89682 78425 25917
2-(2,6-DIMETHYLPHENOXY)-N-O-CUMENYL-ACETAMIDE 780769 324675 394386 281015 456460 215720 244973 351711 289525 196911 12944 3084705 627671 186895 133512 196987 92836 29795 12944
N,N'-BIS(P-TOLYL)MALONAMIDE 354927 354927 12242765 354927 11108076 354927 9971585 387466 354927 814179 354927 354927 1870943 354927 354927 354927 6062 7729.4 3046519
2-[(2-ETHYL-6-METHYLPHENYL)(1-METHOXYPROPAN-2-YL)AMINO]-2-OXOETHANESULFONIC ACID 5182539 3025239 7065339 3639216 2868746 2924084 8267866 10239875 17338056 15068602 13546879 24276920 2007937 1860700 6654146 672563 97195 319018 39674
[(1R,5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOL 5278918 3220301 2712625 106991216 5158096 7692211 10763661 16859942 9775971 21238590 9605149 23238638 261878 4222112 5427703 13813996 37695 47067 85727
(2-{[2,3-BIS(TETRADECANOYLOXY)PROPYL PHOSPHONO]OXY}ETHYL)TRIMETHYLAZANIUM 14869995 872311 109651 5827 5827 2002273 5827 5827 66618 13649314 2662115 1354258 591572 41330436 5827 223319 6062 7729.4 5827
2-(3,5-DIMETHYLPYRAZOL-1-YL)ACETOHYDRAZIDE 7403150 28680 3682280 5497949 1550199 5563044 17343802 17926228 6946552 6729286 8061874 13249506 779558 1082981 1321043 1829520 184069 28680 148374
1-(P-TOLYL)BUTAN-1-ONE 3505402 2927195 3573314 2155542 17126570 2803204 2469565 2595285 8632442 7254239 20308132 905338 26570836 16376329 20884280 1288789 6062 213678 14868
N-BENZYL-2,4,6-TRIMETHYL-BENZENESULFONAMIDE 502302 330897 43083056 185143568 133495912 52294512 16253597 41465160 143999776 26859462 73464072 270651904 4088086 4568508 3750607 3016529 71840 125418 135105
(1,3,5-TRIMETHYLPYRAZOL-4-YL)METHANOL 2111416 655276 3938625 672038 3451643 3975515 20562740 15631836 13094329 14972601 10147641 16201089 3236200 3341604 5515513 4295230 87572 192214 81167
AJMALINE 17685276 2533422 1394123 493406 3749994 2963457 40521352 3905929 63882172 2931850 23416216 4490888 5989607 3188006 7270026 4632538 123028 216656 96881
N-[(2S,3R,4R,5S,6R)-5-HYDROXY-6-METHYLOL-2-[(2S,3R,4S,5S,6R)-2,3,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE 440983 16787546 10960902 73705 32954704 61461 25520818 40323 49861232 1002212 38566724 107804 25196912 146625 28917418 183252 6062 7729.4 7336
5-(P-TOLYL)-1H-PYRAZOLE-4-CARBALDEHYDE 916447 280855 32621152 14025599 9804892 2130232 7367626 19500048 5287602 12872598 11067730 4690864 1000389 3973272 4754392 12979020 186923 141917 4253.35
2-METHYLPROPIONIC ACID [(Z)-4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-3-[[(Z)-2-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-1-(2-ISOBUTYRYLOXYETHYL)PROP-1-ENYL]DISULFANYL]PENT-3-ENYL] ESTER 67915 67915 24676084 38040156 67915 67915 67915 204846 67915 187516 67915 67915 5411956 67915 67915 834850 172391 386995 4253.35
L-THREONYL-L-VALINE 80862 303135 212729 609635 201136 1065571 1183741 2900246 1013808 2701631 995269 5237817 4508532 11217355 393201 3635645 17494 7729.4 13225
N-(5-AMINO-2-METHYL-PHENYL)-4-METHYL-BENZAMIDE 55540244 78117336 3653554 4166421 2167051 6429744 3527644 10383171 4706529 8064087 1159884 873358 5411872 4150026 580189120 3068368 5333396 760107 401239
5-ALPHA-DIHYDROTESTOSTERONE GLUCURONIDE 342777696 11623421 198475072 5802432 2908061 55548516 21076596 125690824 6919702 1259176 15780751 50170996 5093321 48856 434022880 91783 28113 33183 9458
4-HYDROXY-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-4,5,5-TRIMETHYL-OXAZOLIDIN-2-ONE 1889888 231355 5742842 1957548 3003535 695099 23878438 2859263 20291 1120526 980770 154416 151557 223785 1174843 1306462 20291 7729.4 4253.35
1-(4-ACETAMIDOPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 98048 16212 176960 1003417 142682 69765 2158025 7305691 700030 630485 722798 930409 51319 16212 5588425 15601256 16212 18028 4253.35
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE 29221776 419654368 323566880 1533212160 163897952 393666912 91977320 49312800 441498816 7185708544 80032912 2103937408 373024928 2760676864 524106368 418830336 208925 246510 1374188
N-(2-KETO-2-PIPERIDINO-ETHYL)BENZENESULFONAMIDE 1201819 1364341 2132865 7287387 2467684 2749394 1923620 840754 2607215 2340901 4696806 1882545 934547 785317 4236028 857430 1721276 1727003 1214176
NAPROXEN 8740908 480791 2178450 1079175 1746189 328014 419700 7580573 14492107 3869091 867021 334637 731444 2446083 775753 1261244 6062 18956 9856
4-(3-HEXYL-2,5-DIKETO-4-METHYL-3-PYRROLIN-1-YL)BUTYRAMIDE 2807866 372657 18487104 5973275 8001936 10512396 7788251 3902321 11096553 3772050 1130149 3854786 508932 8465535 2047439 5123878 1840230 817833 726775
L-ISOLEUCYL-L-GLUTAMINE 12972897 3877595 7298926 5407467 1862078 6634565 5791098 1312126 14588437 12990322 14886233 9891420 53038448 178556672 714963 21319264 6062 3498 17461
3-(9H-PYRIDO[3,4-B]INDOL-1-YL)PROPANOIC ACID 1271 15883 223784 91640 12711 23637 92907 259342 70948 172312 82687 27013 140258 1271 35753 313363 5119 2964 1271
COPROCHOLIC ACID 2750179 3179255 7871240 51700280 2282896 22053046 2132332 8869809 15319310 13752942 102430168 108023808 2494232 233140592 63194420 558325312 79855 150918 13873
6-HYDROXY-8-[(1R)-1-HYDROXY-2-{[1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL]AMINO}ETHYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE 270556 532660 123322 760574 1028898 304286 373728 6352878 1953316 2010046 228480 85846 116647 269828 210211 3617372 276784 82077 4253.35
(3AS,5AS,9BR)-5A,9-DIMETHYL-3-METHYLENE-3A,4,6,7,8,9B-HEXAHYDROBENZO[G]BENZOFURAN-2,5-QUINONE 1299982 2813299 15799270 69837040 9293623 16867714 2714925 2619783 21046850 6058949 2571734 14446372 3026775 10294883 1880250 8855658 187200 281483 106441
L-ALPHA-ASPARTYL-L-VALINE 1264338 735238 317965 94290 437096 2087531 608276 1021908 230580 764340 562164 1135206 7936236 4016241 158559 276574 9594 7729.4 317226
7,8-DIMETHOXY-1,3-DIHYDRO-3-BENZAZEPIN-2-ONE 120133 241000 733860 454857 2088908 1933097 2297778 2452870 1143634 1457364 1210537 2844558 260875 795534 377314 2520983 67052 169499 4253.35
4-[6-(4-HYDROXYPHENYL)-1,2,4,5-TETRAZIN-3-YL]PHENOL 96484 96484 1775220 1663074 4195232 773712 136669072 96484 5994039 96484 96484 96484 96484 96484 96484 96484 145362 96484 4253.35
2-[2-(4-HYDROXYPHENYL)ACETAMIDO]ACETIC ACID 3091773 1294419 461070 924947 15517397 227627 1019469 180765 1431607 615273 2754940 1414102 6065707 16214461 2290901 2486463 47011740 43800348 66771648
2-(4-PHENYLPIPERAZINE-1-CARBONYL)BENZOIC ACID 5182539 3044544 844097 1744848 2868746 2924084 8267866 10239875 17348266 15065224 13546879 24276920 2007937 1860700 269203 672563 97195 63371 106150
N-[(2S,3R)-1,3-DIHYDROXYOCTADECAN-2-YL]ACETAMIDE 7431634 18242726 1223805 15543410 4581697 13106782 3606476 17200086 937476 10513329 4598254 48973832 3227178 57989068 4915090 19599548 123009 226100 30468
(E,2S,3R)-2-(OCTYLAMINO)OCTADEC-4-ENE-1,3-DIOL 15448798 61092432 16327235 43002412 19270500 77794792 23791198 58050252 23940038 81725112 32524276 34066040 1173564 276225728 26223964 24939194 104668 103987 247711
2-CHLORO-1-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE 635557 217525 9882538 3470116 2409312 148524 31583248 78382960 79590816 59647436 4539534 4231392 1071003 219496 4519799 3082291 64575 517729 30432
OXIRAN-2-YLMETHANOL 8300121 160500 3286452 312237 6615539 6445985 2261116 69005848 10727452 7174 61145028 14471759 4331732 7174 8785815 993365 6062 7729.4 7174
(5BETA,11BETA)-11,21-DIHYDROXYPREGNANE-3,20-DIONE 4245135 7017850 437518 4545752 1956368 15612354 31314656 76790200 10643607 2295839 29606294 62421524 10680188 2193697 1373762 4020309 906 7729.4 8562
3-(5-CARBETHOXY-2,4-DIMETHYL-1H-PYRROL-3-YL)PROPIONIC ACID 1063539 1063539 5275302 1063539 1865933 1063539 13167750 33342450 117743128 76340448 1063539 1063539 1063539 19892534 1063539 59641968 6062 7729.4 13098543
3-CYCLOHEXYL-1-O-PHENETYL-ISOTHIOUREA 56779588 497614 702490880 812429632 2976283 47417968 7854964 139243808 20168982 175243760 9152835 88635448 40966364 56365964 25681648 9359267 39724 686430 27267
1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA 23041414 463512 4871620 2359744 3682420 1143025 6549683 2381620 5070953 1499942 6129319 920764 502834 2521545 5419658 4174309 247595 318167 25132
12-KETODEOXYCHOLIC ACID 1004438 431628 2323124 241906272 1334179 229579120 1643517 5576613 30716864 10059993 20048158 1614946432 174291 156295744 43544384 412545152 1498 31995 4253.35
N(1),N(1),N(2),N(2)-TETRAKIS[(PYRIDIN-2-YL)METHYL]ETHANE-1,2-DIAMINE 2680272 1602159 1679129 1460846 3445534 8815173 22221928 1533196 789330 2590321 3060517 5956453 1298516 2943947 3184781 4715434 55763 47825 75310
7-(N'-CYCLOPENTYLIDENEHYDRAZINO)-7-KETO-ENANTHIC ACID 7603499 277175 51384248 99162648 23078528 25034156 36087816 132662016 23151472 27062208 34000168 70611272 927855 5770163 17218390 43302956 25625 53105 54552
(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID 8214 316674 240349 30422 1024617 8214 10796964 355823 221038 118188 21532000 134485 3980938 8214 6354880 52348 8214 10285 11576
PENTYLENETETRAZOLE 4890461 10244243 5804432 3386495 1733662 29399846 53700956 25792188 124310504 282245920 99452512 5376038 80216112 118685488 221552816 280560576 4209146 770858 122619
CAR(8:0) 66740848 32938318 4272444 2146925 11474028 74746 8230726 1274021 9162726 4062271 10693890 349804 16293831 4059429 34583708 4350209 15722 12104 11000
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-TRIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 4767557 385848 87899136 11203167 10807045 14000377 5642176 3093911 3683601 1510608 1787288 2556643 11147150 6381407 10843139 19878506 2055 12129 6786
2-[2-[13-ACETAMIDO-10,12-DIHYDROXY-3-METHYL-1-(2-METHYLHEXANOYL)TETRADECOXY]-2-KETO-ETHYL]SUCCINIC ACID 214388048 9971154 35833060 80403 67364872 67497 136731472 85173 101460968 3747998 137438528 90093 17148590 81189 49329104 93968 34481 48661 4252
2-HYDROXY-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE 629689 1459988 33298182 359819360 2600612 54232040 136530800 937123 98525600 4947853 26081742 4708954 202078 805342 989342 5226137 6062 7729.4 4253.35
ABRINE 8715 8715 1497302 201745 2245399 4210642 1256535 29329932 3109180 4087286 649361 4498674 3577736 490816 2246243 1755621 40206 75880 8715
1-PYRIDIN-2-YLPIPERIDIN-4-AMINE 39396552 29707784 35957376 42581996 20794934 38795008 231168896 166341888 64944572 103159752 60338196 104382040 5628089 16701015 74273552 18723712 212082 62806 20592
(2-AMINOETHOXY)[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 4010303 7498909 274240 31228 159423 31228 420884 115014 840110 812605 3058004 31228 2134004 3283213 31228 400320 31228 132382 51469
(1R,3'S,4S,6R,7R,11Z)-7-HYDROXY-3',6,7,14-TETRAMETHYL-3H,8H,17H-SPIRO[2,9-DIOXA-14-AZABICYCLO[9.5.1]HEPTADEC-11-ENE-4,2'-OXIRANE]-3,8,17-TRIONE 135183 4235294 1560406 21078782 150635 2111237 10057205 9240062 31136370 1511616 347492 2340663 809478 822342 723845 5060373 7152 7655 4976
(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE 73233 2982 1370519 761099 386635 61242 3176244 3647200 844880 603228 2982 10152 35050 2982 47962 1266147 11460 9527 3573
DGDG O-22:6_2:0 57660416 62002448 17341474 17629162 79743056 102203368 10076742 69043056 66587832 91513240 251224992 282253984 247265552 568794048 145113248 83435048 6062 11324 8675
(Z)-3-(3,4-DIMETHOXYPHENYL)-2-(3-PYRIDYL)ACRYLONITRILE 22309100 32580 23654442 10735595 12647301 10953762 9493936 20312350 13684616 41347340 57171092 52663860 2138252 32580 9786451 4330193 6062 7729.4 4253.35
1-OXAZOLO[4,5-B]PYRIDIN-2-YLOCTADEC-9-YN-1-ONE 1384868 8375992 5441261 968151296 3388496 56539668 970072 49225968 9402818 89972000 779874 396656096 7486370 19646242 1428498 39312312 13644 27740 10502
(Z)-2-METHYL-2-BUTENOIC ACID [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-HEXAHYDROXY-6,10,19-TRIMETHYL-24-OXA-4-AZAHEPTACYCLO[12.12.0.02,11.04,9.015,25.018,23.019,25]HEXACOSAN-22-YL] ESTER 160329 296601 1418583 36339 59971 85145 3196501 80032328 18017774 54523628 109889 88736 102648 55591 46787 315508 38164 106259 24672
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID 747406464 955963456 6862 6862 6862 6862 6862 29274 60714 6862 51916 6862 17620424 75875 33295 68104 6862 8857 4253.35
6-ETHOXY-2,2,4-TRIMETHYL-1,2-DIHYDROQUINOLINE 1238119 102570 132847 257442 849395 91345 104567 231756 162567 139658 100774 300551 621835 626899 140709 149280 39081 48956 152406
ALA-ALA 1910386 251299680 4598346 1706310 57780300 32618710 16594149 5930261 4080463 40215492 5810423 22820510 67572200 166666624 46851196 34304972 8043431 13551059 451408
1-(11Z-EICOSENOYL)-2-(9Z,12Z-HEPTADECADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE 15200 393722 15200 67564 15200 17022 15200 15200 15200 62448 5342702 15200 15200 292145 33920 15200 15200 16894 4253.35
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE 1312669 1771201 1898631 2716878 2403336 1098774 3588584 11743207 2831645 2397792 1655483 14193754 1109298 1371311 81326160 1683089 116470 48095 512725
5-HYDROXYPIPERIDINE-1,3-DICARBOXYLIC ACID O1-TERT-BUTYL ESTER O3-METHYL ESTER 1348785 261493 876887 35366140 1877220 28863704 5336954 62738980 2444945 1020759616 2184900 71443160 640234 1810556 251099216 5548423 118786 147417 973365
5-(2,5-DIKETOTETRAHYDROFURAN-3-YL)-7-METHYL-3A,4,5,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONE 90356 25544 4674403 1768081 489638 3018687 3714687 1109058 4273123 3938966 640034 134318 252711 419569 258762 2549783 24690 35711 10593
5-AMINO-1,3,6-TRIMETHYL-BENZIMIDAZOL-2-ONE 1476681 1688800 3974055 2573713 1695649 2927889 3196288 3083449 3032081 2549084 4705766 2699338 1377976 1749571 1342488 4367860 382635 64531 4253.35
2,6-DIAMINO-N-[2-[(2-AMINO-2-KETO-ETHYL)AMINO]-1-(1H-IMIDAZOL-5-YLMETHYL)-2-KETO-ETHYL]HEXANAMIDE 116595 80204 278026 10069 635928 585838 1050274 1622416 3774194 267421 411321 136644 406994 15591311 497895 630085 29979 59366 4253.35
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER 644265600 133524216 5506159 651691 5791499264 40072080 6795328 23447964 5649130 127301368 3940626 510043264 915401536 110588672 13206715 246308 147806 529859 206166
ECHINULIN 40879 2904473 14722610 6693304 3384921 3880549 6184060 806565 1423994 8016556 54912 3289100 2864142 325602 3070010 1101619 43191 7729.4 15140
2-HYDROXYESTRADIOL 4125846 896804 279067 14136992 97092 25275956 915190 17226524 843429 240390832 18402920 57170080 171638 13684394 315185 129707640 15493 12475 39391
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE 1778398 294701 148454272 63189156 12464218 9080557 9720702 22183290 8995518 12800222 7802528 1503139 4865158 788126 11629614 15323155 55650 111816 5542
1-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YL)ACETONE 762404 65992 1988055 797578 1294529 55756516 1383348 2293902 2001693 1301097 2553189 2124484 2424724 1061569 1218725 53890180 519395 501620 65992
4-KETO-5,8-DIMETHYL-1H-QUINOLINE-3-CARBOXYLIC ACID 150550 50433 2915198 408708 50433 403351 6927260 8521147 1036999 4409376 730714 2740821 811706 219191 742474 483102 61092 127407 4253.35
(5S)-5-(1-HYDROXY-1-METHYL-ETHYL)-2-METHYL-CYCLOHEX-2-EN-1-ONE 559227648 110772600 1163820928 771983040 267344784 730917632 438889856 519508032 277843456 125843016 221801376 406483744 493010368 23359618 132903472 243647120 6062 76836 4253.35
N-[2-[3-ACETAMIDO-1-(1,2-DIHYDROXYETHYL)-2-HYDROXY-4-KETO-BUTOXY]-5-[3,5-DIHYDROXY-4-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-6-[(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]ACETAMIDE 6057 2227988 6057 6057 93062 374097 6057 6057 6057 6057 13220 6057 43509 1287375 85498 6057 6057 7729.4 10728
BETA-MURICHOLIC ACID 18246484 42782540 3194861 1400932 455809856 233717 3126502 1266423 17869380 15954341 586847552 31215986 867347456 637130880 74095384 255695552 281190 1575013 93707
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL 83410632 17327458 557930 11868046 15135179 750358 45683680 8926230 76731 34206972 32616348 18654444 26988680 3381020 14989952 19446036 6062 7729.4 4253.35
BETA-GENTIOBIOSE 559049984 43553012 1231983 2394667 20796552 416534 70146360 1176244 6774171 6082663 60982028 3832297 46909048 1911290 104456280 1825989 386447 88706 9150
METHYL (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE 7193 315619 337592 3298060 2522977 7193 576793 3889675 1728171 1489360 28001872 557241 6082192 7671728 18811396 1537721 891351 435114 7193
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID 607356 15495247 5546982 4345640 305061 7062322 920616 22404312 892788 2139853 1030299 12874544 333506 599895 2244293 2877468 55101 28740 135891
METHYL-(4-PIPERIDYL)-(TETRAHYDROFURFURYL)AMINE 16493412 2486594 9950764 52837468 6989587 12594505 3312314 35286540 5801481 17596214 16925836 155137072 1647262 318271 414765 955487 4455324 605423 206783
4,9A-DIMETHYL-6,7-DIMETHYLOL-2,7,8,9-TETRAHYDRO-1H-BENZOCYCLOHEPTEN-3-ONE 1847527 2541888 1949285 11442937 2846915 3437673 6959945 893385 4883522 7095739 902236 7911468 5166804 4564824 361339 4864226 138586 51000 130569
(5S,7S)-10,10-DIMETHYL-3LAMBDA6-THIA-4-AZATRICYCLO[5.2.1.01,5]DECANE 3,3-DIOXIDE 2144364 1052634 5637879 1283071 6050153 474435 1755206 2388201 1362546 1479575 5366380 4976923 1964478 5980737 6049517 4992458 1476345 700374 1055859
L-ISOLEUCYL-L-THREONINE 11226062 4683473 14028522 12887959 6855181 12157146 5338477 12725181 9071803 43963812 7911965 31070828 17975832 87649984 3125397 35759976 29617 36842 9908
N-(2-NITROPHENYL)-2-PHENYL-ACETAMIDE 1016443 847130 1730698 764371 1539299 1056136 1057085 121359 938654 1889177 1742069 1173119 3092865 1069729 2495949 2488745 117660 823785 706295
3-(1-HYDROXY-5-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 9097799 23334128 891636 1211230 4676788 3958980 3012825 1043996 3639852 2066523 377239 3982639 14516728 15695651 7059669 2354132 463287 396719 402502
L-THREONYL-L-THREONINE 3573602 2593735 4125190 2399391 1443450 12512462 1347404 2881732 3610400 7060616 5286365 3951836 31576806 61010132 1225395 8736170 6062 7682 4253.35
5-BUTYL-2-(ETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIMETHYLSULFAMATE 2111416 655276 796085 775099 1774182 609990 35853816 4506216 8871895 734711 1032929 2229211 1936068 5324575 625056 1112146 43362 103809 274351
(2-AMINOETHOXY)[(2R)-3-[(9Z)-HEXADEC-9-ENOYLOXY]-2-HYDROXYPROPOXY]PHOSPHINIC ACID 14937104 75666064 7031843 6108088 8862662 102448 32502366 6859146 30343600 15371438 4021541 47918448 50021924 5841430 436327 33250876 6693 30579 66243
TRIMETHYL(2-{[(2R)-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 11048 53325188 130370 92708 256747 288033 11048 11048 11048 298666 4510971 11048 6563935 28439680 61019 50417 11048 19090 39775
1-(TERT-BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL 2657855 995057 6660445 1763031 1534721 370950 790450 799060 2006169 5754324 5294185 5282008 682710 728077 2490707 345506 32789 243680 61406
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID 133225712 111129184 19373814 21615680 196710672 228477952 137428672 36087068 9311579 20798674 16209503 35882036 300918816 113777856 68371888 59070524 56737 86031 63550
1-(2-NAPHTHYL)-2-PYRROLIDINO-PENTAN-1-ONE 1778398 294701 148454272 63189156 12464218 9080557 9720702 6212022 686238 12800222 7802528 1503139 4865158 788126 11629614 15323155 45107 111816 4253.35
TG O-20:4_20:2_20:2 744405 1934527 511298 329612 1289860 2705254 7547 1816289 1790374 5131966 4017559 1692767 7547 8476088 2133229 2949248 7547 16992 4253.35
O-ANISYL-[(2S,3S)-2-PHENYL-3-PIPERIDYL]AMINE 7988 7988 14822265 124435 71248 51254 82651432 61253784 17637114 10256622 197361 62439 4374630 176523 11368656 507377 8359 16174 7988
FRANGULIN A 30300970 3267018 31692056 172333 22363026 5753440 94447232 30893644 31170058 2117234 14835034 49404904 23299644 1547590 10035244 1197438 6062 64194 4253.35
ALFAXALONE 4953014 2802384 330468 1640196 12921366 8596571 47401312 94396384 12779005 1632553 38350960 62184608 5964312 917319 19828464 44125224 6062 23760 17542
(1R,3AR,5AR,5BR,8R,9R,11AR,13AR)-9-ACETOXY-1-ISOPROPENYL-3A,5A,5B,8,11A-PENTAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-8-CARBOXYLIC ACID 886965 3541426 11414300 51744316 8729255 34317432 3070565 17137372 8979299 6384418 8913600 18940900 671654 16493530 10227974 14674626 19265 142963 22419
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID 874356 73750656 552685 16984886 34501208 115795 23632790 2240060 14147620 69126 32734902 1551802 3381988 5114739 36665388 16228973 7032 7874 3745
[3-HEXADECOXY-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE 9567 33673980 9567 529683 9567 85991 9567 88366 667626 1596136 12581456 13708287 321236 225387600 9567 1128554 6062 9567 4253.35
ALLOXANTHIN/ TETRADEHYDROZEAXANTHIN / (CYNTHIAXANTHIN)/ (PECTENOXANTHIN) 20481474 913243 217957056 227838880 79920856 74585920 64262972 34647884 136401904 63483888 39184816 142291488 10054395 10046530 11487113 53171296 6833 28633 27671
(2-BENZYLPHENYL)AMINE 1954084 2851998 29660370 6457883 7001772 1612931 81342064 119357640 100427248 68995896 8056051 4811594 5612324 6876807 10091120 10139210 122697 157915 265146
LEUCROSE 117027680 24869040 1346089 2737527 7166188 6491193 23209428 538795 5605445 32459594 12255862 9780890 6049259 330839 29464364 2178852 6062 7729.4 4253.35
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID 283497152 257801936 158600128 41899816 607970560 899447 174454912 1304849 344331232 554687232 639864384 898062976 887891008 502824096 626377856 1526959 2320126 234656 4253.35
(1-PROPYL-3-PIPERIDYL)AMINE 639332 12426939 1653412 623586 554725 2014776 1678988 1561462 2123347 925220 3972036 983027 3067834 648970 3269804 1339004 2545905 555044 993609
3-{3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-2-YL}PROPANOIC ACID 12232 12232 14801 12232 30727 24367 243643 18483188 154639 43805 15455 12232 51654 57384 58526 27146 29688 12232 4253.35
4-[1-CYCLOHEXYL-2-(PIPERIDIN-2-YL)ETHYL]CYCLOHEXAN-1-OL 720016192 256026384 406168064 17069244 517368384 1119551 14245611 101139 12128197 17638744 14721136 2781172 1148684928 2104383 6359353 2386752 8250 28401 4253.35
L-TRYPTOPHYL-L-LYSINE 50389 50389 50389 50389 50389 50389 246456 50389 248295 50389 50389 50389 166614 41646708 50389 50389 6062 7729.4 4253.35
TETRABUTYLAZANIUM 1312857 602553 3693810 2117116 2224437 7038584 2228265 1850798 1322801 8679438 1240481 602553 6106931 1405881 2340520 10513468 1819311 702243 1282762
2-[[4-(5-ETHYLPYRIMIDIN-4-YL)PIPERAZINO]METHYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE 161152 23714 127130 2131524 1732472 167870 1154407 1260096 4746023 1883098 4227075 80731 260481 543145 245001 293411 23714 131045 4253.35
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID 33065764 56763128 22150212 25567754 41407844 99913888 40272908 88549808 33314120 22551718 51984680 60724476 27817638 108808808 147565760 161674896 795075 223041 15426
(1R,4Z,7R)-4-ETHYLIDENE-7-HYDROXY-7-METHYL-6-METHYLENE-2,9-DIOXA-14-AZATRICYCLO[9.5.1.014,17]HEPTADEC-11-ENE-3,8-QUINONE 1047465 924492 886944 389268 540699 242273 4583840 6715700 3904630 4545210 2764247 1209259 107923 397997 982668 544286 94430 262171 31772
3-(2,6-DIMETHYLMORPHOLINO)-N-PHENYL-PROPIONAMIDE 1256676 281508 379755 13798915 4105910 1621966 2450000 30413216 8060137 9788058 2504263 10767467 793197 7009877 6412551 4943934 212431 244000 40866
6-[4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)ETHYLIDENE]-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-1-YL]-2-METHYL-HEPTANE-2,3-DIOL 20871328 10266658 38300076 13098961 3568136 8459991 17911990 13439466 8482449 8405822 24809538 26597764 12172508 44269708 9030483 4302007 6062 125020 5810
1-BENZYL-4-PHENYL-PIPERIDIN-4-OL 4772 75788 2603568 1480316 74884 132119 4577636 16163981 1043582 1628861 57060792 29821260 205719 863584 216682 3877689 34266 20424 4772
(2S,4S,5S,6R)-6-METHYLTETRAHYDROPYRAN-2,4,5-TRIOL 8679876 5231291 8912322 18662034 1979725 9009638 9119339 34943720 14579955 5951673 12844661 243888 1225424 4534122 7811365 14042393 280460 73409 73532
4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID 6479 2075542 3002374 46062920 1395485 54476212 800064 5121120 3371212 5522523 3132609 133806400 2085116 198167424 5195920 118449264 184403 677437 6479
PRO ALA 59788260 62997948 59947756 1502417 49708392 303987104 28691214 133002432 28981564 1970970 28110324 7776665 578099200 17786758 33982528 27524884 213320 100519 46947
(E)-4-(2,4,6-TRIMETHYLCYCLOHEX-3-EN-1-YL)BUT-3-EN-2-ONE 16927036 19908350 14508418 132467976 18472592 11662015 20722092 17885766 16537812 17779622 21080254 9059381 35342968 36958464 27997364 23776220 951915 2024955 649146
6-PIPERAZINO-7H-PURINE 5540381 26450194 31426318 8655693 2324904 1292010 10089294 23074092 28809440 5518772 8391594 10163648 23689254 839723 854960896 917736 54627 28288 4253.35
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 380289312 56635704 40295016 121030728 25876732 1273938816 15756543 168101536 67563448 347383680 41330460 1396431744 92893960 689493376 154766960 1651738496 17359 56908 24917
2R,5,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIEN-1-YL]-3,4-DIHYDRO-2H-CHROMEN-6-OL 2714891 2807915 4260585 9983352 6376663 4735799 8793407 19997860 4774876 6480119 24860004 13960646 7119792 4827517 22052422 25410692 6062 2982 32429
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 246678 13035713 8703 328887 167662 8703 8703 8703 1209886 542552 1439524 100202 73389 470850240 8703 1140749 8703 13976 4253.35
1-METHYLHISTAMINE 253536 116502 14084440 71247 13782338 599962 3777551 9704277 12646494 25290200 273667 3816763 65490424 1451493 59481744 3080680 88068 90273 15480
4-PHENYLMORPHOLINE 229752 120862 5357496 586460 864503 277117 10781208 14582119 49855380 26849798 813027 120862 1324262 1108274 570384 160565 199110 215113 149087
3-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL HEXADECANOATE 10945194 20106046 168823 103541 2348510 388228 12198 12198 1306766 325783 5542418 12198 1560454 5909157 12198 248740 12198 15353 13399
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE 356501 30883 2909796 6825 547837 14982 892824 6825 5570403 12482 1496424 6825 1203462 120149 545930 6825 6062 7729.4 4253.35
TRIPHENYLPHOSPHANE OXIDE 3256170 3155640 103389128 12616331 1045768 837155 1370536 2370787 620939 3491824 718333 1031373 3655953 4279661 983977 2744654 241997 58054 285512
(Z)-5,8,11-TRIHYDROXYOCTADEC-9-ENOIC ACID 12610838 12376825 13370853 6435341 1485398 8475179 3227212 33834108 1203252 3293902 2820525 20843990 278196 2317650 3176903 4513680 150222 48341 43344
1,2-DI-(9Z,12Z-HEPTADECADIENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 10499 10499 124019 1372569 10499 189633 10499 146235 637148 287612 15982314 54238 10499 4279772 45549 65555 6062 12341 10499
SM 36:1;2O(FA 26:1) 296009376 357685952 4689665 2420475 258368000 230479 313545024 2651137 1182709 174995 86128 87618 432919 1329154 59015 69945 9721 32491 159554
N1-(4-METHYL-2-NITROPHENYL)PROPANE-1,3-DIAMINE 79229 121891 79229 3967365 79229 1285177 1175181 9720301 79229 79229 79229 79229 152512 3189320 101190 331520 111143 81702 4253.35
ETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE 6602383 4061098 127769744 3716899 30926188 21861010 3234665 6557027 1438003 1507491 5335906 21406136 92677368 334013120 3110325 4919786 6691 5328 3888
2-AMINO-5-METHYL-HEXANOIC ACID 17889664 78650648 49486420 352096416 7173267 7372163072 2031156 15760229376 3719960 243508064 26561626 2895564544 231984688 104477496 20644918 360822464 1893234 487513 3088813
ADRENOYL-EA 8730150 15874789 4394624 11660047 16231867 6620388 5191025 12520282 9115152 5466251 8407272 17258810 30759192 5391535 2947326 22647178 367737 1133723 3734567
METHYL 2,3,6,7-TETRADEHYDRO-5ALPHA,12BETA,19ALPHA-ASPIDOSPERMIDINE-3-CARBOXYLATE 85444 3399 90974888 29217256 3399 20345 622091 5979294 1334405 1215875 125283 52656 61189 3399 16169 727662 6062 9897 4253.35
7,15-BIS(3,4-DIMETHOXYPHENYL)-19-OXA-4,18-DIAZAHEXACYCLO[10.6.1.01,9.03,7.010,15.014,18]NONADEC-8-EN-12-OL 328933 996848 583459 1803911 5082710 10199701 3742117 3427187 3820846 3640808 3541126 1146665 16081 845866 2445386 65777 23083 16081 23330
N8-ACETYLSPERMIDINE 1942951424 375258112 2646961408 287502848 2142105728 156111664 784317312 137986576 1335627008 3112376832 94187048 3175756032 457192384 1956696960 1737966208 8254411776 6062 16796 4661
3,5,5-TRIMETHYL-4-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]CYCLOHEX-2-EN-1-ONE 1384072 186222 1680131 209166 2570880 63956 11105554 1383673 5188782 1778284 6544858 63956 511049 961524 4359883 349547 63956 257756 164803
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 9209334 336248128 1161027 3974529 2103293 15277084 1957290 8238893 16303402 25285856 358887040 440845 13117605 331143552 440606 9909587 104537 553188 302265
ACETIC ACID [(1R,2S,5S,6R,9S,10S,13S)-2,6-DIHYDROXY-5,9-DIMETHYL-14-METHYLENE-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANYL]METHYL ESTER 5674352 1676279 27644556 15732423 4757498 13627577 3688327 5167917 2074666 3501202 1656783 2751038 19439972 33727708 3413902 18607136 6444 8842 6113
(2S)-2-(METHYLAMMONIO)HEXANOATE 15214 15214 15214 87262 46354 24074 15214 39195 15214 152777 51908 23139 15214 15214 45969 15214 195504 115630 15214
N-(5-ACETAMIDOPENTYL)ACETAMIDE 10887681 62278832 25714350 29571848 755786176 384069056 28600298 1316595456 25210626 31174296 4551475 1049306176 150901040 3988004864 190335760 825240128 341551 294342 286518
SPIRO[INDOLINE-3,3'-PYRROLIDINE]-2-ONE 4834115 3394875 337326 1912825 1822007 7238999 1119806 11826512 1169461 13494464 2242886 15273134 560675 3077740 589159 24279466 26423 62919 4253.35
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-HYDROXY-6,7-DIKETO-10,13-DIMETHYL-2,3,4,5,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 7201506 1954809 595504 1596302 2952986 1062777 594957 1865287 4024045 2397596 12516179 28393654 9065117 6002050 5851709 3517768 71258 49476 142486
L-ALANYL-L-METHIONINE 718492 3205224 779816 561747 1030095 303453 210953 1408932 1016968 965075 168476 2238536 86737 1537580 1714021 389586 62087 99070 21032
(3S,5R)-3-OXIDANYL-5-PYRIDIN-3-YL-PYRROLIDIN-2-ONE 107700 309663 501104 1263302 107700 41426720 8128334 3667423 1703235 608200 970783 637690 107700 681457 1495267 1206333 136624 311430 4253.35
L-PHENYLALANYL-L-TYROSINE 453411 71779 11260 509831 11260 751988 1850836 1262304 739446 4507288 583519 2336411 441062 24867980 1622316 2396332 16343 11260 24106
NORBOLETHONE 248694 660133 175415552 72030768 190257 5670602 8167395 5746964 15102576 246009 1958113 2253063 170736 2945226 1695550 9258598 59912 77491 29902
4-HYDROXY-5-[2-[(E)-3-HYDROXYPROP-1-ENYL]-4-METHYL-PHENYL]-3-METHYL-HEXAN-2-ONE 6079795 4923669 1885216 2120996 15831241 1231985 4227648 2233382 11220285 8776861 15796151 1121709 21472630 15783877 14612332 1226139 38114 136533 46357
2,2,4,7-TETRAMETHYL-1H-QUINOLINE 5878271 486459 107673 3564751 186219 17074780 694307 5127708 1825513 679017 76712264 6515387 12859315 1292733 107673 12135235 6062 110230 4253.35
(2S)-2-[(3S)-3-(4-AZANYLBUTYL)-1,4-BIS(OXIDANYLIDENE)-6,7,8,8A-TETRAHYDRO-3H-PYRROLO[1,2-A]PYRAZIN-2-YL]-4-PHENYL-BUTANOIC ACID 569472 70182 234095 8718851 207330 139606 36289776 68050296 5526569 3941117 7105868 1302996 582825 4470171 2335586 381960 22666 10648 6144
VERATRIDINE 160329 296601 1418583 146048 47901 37690 4491242 80032328 18017774 54523628 109889 88736 102648 55591 46787 315508 81500 59197 37690
(4S)-4-AMINO-5-[[(1S)-1-[[(1S)-1-CARBOXY-2-PHENYL-ETHYL]CARBAMOYL]-2-METHYL-PROPYL]AMINO]-5-KETO-VALERIC ACID 1647594 21545 774390 193165 4152009 2375808 7019450 602606 2457119 138157 167595 741027 3556677 3624124 385297 2181028 6062 7729.4 4253.35
3,4,6,7,8,9-HEXAHYDRO-2H-PYRIMIDO[1,2-A]PYRIMIDINE 1155809 53007 25976018 3264699 34423736 755132 52732444 1313029 44897556 4100704 8839858 24134576 8676111 16892120 767111 25992816 90629 96506 53007
1-AMMONIOCYCLOBUTANECARBOXYLATE 1195177 11804005 11988358 1216838 2469860 81238664 1176130 3096014 4072250 33776744 17870160 31231106 7325530 111279032 4573758 21107004 1951986 492355 2414991
LUP-20(29)-ENE-3BETA,28-DIOL 889229 1684472 1072389 3159429 3565585 1758726 1639281 156594 9092150 1068527 950802 185207 875698 191276 336903 96284 459561 10230 172018
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 11865097 107038024 11852396 57834980 946006 35928388 1453463 7130411 31684204 57463332 1278217216 2691638 13634038 280003744 6748625 14149869 7517 1305230 70568
3-(2-PYRIDYL)PROPAN-1-OL 3716017 2223416 11703497 4712651 9610191 5420982 34119648 32142920 33606088 26478996 5518298 7299816 3447580 3015005 5644111 2142651 566775 271131 537551
BENZYL-DIMETHYL-STEARYL-AMMONIUM 3849944 1290272 114383104 385339488 47643152 56711860 67139072 170411712 848043456 3103126528 58772524 57496228 78761216 52599804 90195360 78724512 105327 9641826 54480
(1R,5S)-1-(1-HYDROXY-2-METHYL-PROPYL)-4-METHYL-6-OXA-2-AZABICYCLO[3.2.0]HEPTANE-3,7-QUINONE 1143479 824514 5124702 4982556 1503580 2666085 5204204 6971505 14016678 5324680 3133433 5213559 538745 3337483 1014980 2584805 2095471 471626 649044
(7R,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-7-(METHYLTHIO)SPIRO[2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-17,5'-TETRAHYDROFURAN]-2',3-QUINONE 257889 2089274 674948 4615043 1809192 2628169 325900 811576 6708029 1260900 15582644 4384599 7826401 1627517 8637998 14455393 6062 12354 32290
6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-ISOINDOLIN-1-ONE 88828 22112 166622 2362113 20097638 1932 48413776 233926 18933332 490449 103333304 55734 554052 52694 477941 589217 4707 9229 1932
2-[2-[4-(11-KETOBENZO[B][1,4]BENZOTHIAZEPIN-6-YL)PIPERAZINO]ETHOXY]ETHANOL 5153 5153 70748 1574176 121676 5163930 213799 486102 307966 753193 51903 86389 2553812 5153 4091305216 2122661504 6062 7729.4 4253.35
2-[[4-(3-METHOXYPROPOXY)-3-METHYL-1-OXIDOPYRIDIN-1-IUM-2-YL]METHYLSULFONYL]-1H-BENZIMIDAZOLE 3197717 1255972 17655334 10056564 2286932 9853998 9261366 41542096 32585080 27663066 1929336 10112972 2293047 1352895 2738709 4454645 183692 174729 100510
METHYL (8Z,11Z)-13-[(2S,3R)-3-PENTYLOXIRAN-2-YL]TRIDECA-8,11-DIENOATE 8932395 4435029 12696305 62500364 8907480 6804695 18947398 7224229 19445324 2436443 1268454 6214765 9364265 13772372 2505646 2873836 6062 145969 7521
(Z)-2-DEC-9-ENYLPENT-2-ENEDIOIC ACID 457806 907344 10114294 27404136 2011426 733464 3089526 2220694 12121351 5460761 3389554 1579214 2879726 3137446 3319186 5804046 636333 441286 118773
(1S,6S,8R)-11,11-DIMETHYL-5-OXA-3LAMBDA6-THIA-4-AZATETRACYCLO[6.2.1.01,6.04,6]UNDECANE 3,3-DIOXIDE 1372875 1263740 259980 80116 3168172 80116 1595744 14818093 2551162 2256483 3069868 350404 3496773 3230525 12768803 6334310 80116 133915 147093
MARGAROYL-EA 15394859 53220788 178766640 11943595 17299466 17324128 4280722 7187535 13623426 1734652 21451978 13065143 26878592 3421923 48563808 11362767 119241 113459 38150
2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACID 6402269 38047336 113662 544978 2711036 4924930 860023 72573248 1098177 2426912 6662987 137176656 28344158 33349534 770606 93299264 33636 44541 15876
TRIETHYL(HEXYL)AMMONIUM 14974998 7679061 4735673 6611976 4998696 1650225 2558190 2161562 6277532 10421493 886411 1750124 8600858 6027082 10559295 7178019 345535 295518 54756
(4-AZANYLPIPERIDIN-1-YL)-CYCLOPROPYL-METHANONE 62114 265687 1346967 449227 62114 62114 62114 1229342 3594025 10054712 1564109 178607 588917 698381 2604227 1277780 89120 65190 62114
PC O-36:3 8824 38409256 105666 116867 76202 21814 8824 8824 125159 1017574 6316191 124166 198498 66091964 123543 54389 8824 10944 15965
4-[(1R,2S)-2-AMINO-1-HYDROXYPROPYL]BENZENE-1,2-DIOL 91586 88735 839362 219093 410060 58447 123310 659772 762041 4069274 1794794 4567040 519219 1961098 290095 1451858 4023 1243 2535
3-KETOCHOLESTEROL 31644808 81326528 101641768 362272320 14705490 46395572 9670548 220748800 13567174 173653920 77637672 225778592 3158404 1467636 18592696 79559136 6062 125682 21642
RAC-2,3-DIHYDROXYPROPYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 8462483 1597986 251860448 189482384 16359836 96408536 8520628 24026384 33998648 13761026 20508838 21626492 54337208 125647704 23342878 74121400 6062 140827 86694
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,2,5,6-TETRAHYDROXY-1,4,5-TRIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE 301003328 226034208 60636 288026 3947372 5842893 2594 2594 2504493 398110 1422072 2218103 3035833 2594 3319441 2594 2594 5158 4253.35
GLY PRO ALA 69383 18363 435774 521460 937938 487024 291114 1144970 1501504 11736 573204 14580 542930 14005042 3295760 75548 7002 4221 4253.35
ALLYL(1-PHENYLETHYL)AMINE 177889 125428 3309005 2870385 1487019 125428 4907416 4872969 48337196 7710716 1473986 1466460 33140498 511295 864156 1015484 211316 390726 324073
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID 335794784 270386176 237185184 432950624 2078885888 583869504 1314537472 393514432 1443652352 691552000 221032768 1065521152 2631773440 1941126656 3287889920 712740160 49214 320778 668105
6-[4-(1-CYCLOHEXYLTETRAZOL-5-YL)-4-[(2-KETO-3,4-DIHYDRO-1H-QUINOLIN-6-YL)OXY]BUTOXY]-3,4-DIHYDROCARBOSTYRIL 4925329 15295540 8445226 1021116 3768698 6986757 46062296 81189376 8302296 22742896 5366783 10871387 1625331 6614203 2072806 2865168 182497 79890 4510
(2-AMINOETHOXY)[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID 9069 7999821 9069 9069 9069 896485 9069 30473 9069 83207 663340 9069 49207 1226302 72926 313487 9069 19325 11331
3-(4-AMINOPHENYL)-4-METHYL-1H-1,2,4-TRIAZOLE-5-THIONE 853989 2199929 2762583 948592 1378251 714290 2100802 1313749 2342232 1721495 1951916 134084 6963724 1101292 1854031 1041028 14946878 22896988 6024202
PHE PHE 375184 1298051 875541 249061 4875224 37581 3824183 959079 26140934 515732 345414 1112924 611336 643838 1488012 2226811 16354 11678 7146
L-PROLYL-L-ASPARTIC ACID 79293 34419 99468 235373 534566 1258928 222953 725370 49772 362174 204059 779371 20637986 4103467 176532 542090 6062 36976 79619
6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID 94694112 67398328 955119424 1137495552 552522240 2577172480 1207302528 598241920 1103546752 798279360 351241376 139276464 874010304 2124991232 522396672 746836608 29033 134687 90708
L-PHENYLALANYLGLYCINE 974777 1242574 709932 3045170 6841817 3407506 23860276 1922734 13150671 7127844 2856446 12655399 11367627 13717851 368946 3368719 153290 47250 174309
3-AMINO-4-METHYLPENTANOIC ACID 3291182 594466 38975056 1090346 26137642 1528229 5212988 2486224 40676132 75362480 1942401 4790119 48350572 2921020 8151278 707549 583743 306196 39180
N-[1-(3-PIPERIDYL)AZETIDIN-3-YL]CARBAMIC ACID TERT-BUTYL ESTER 59419948 180781696 10599211 4680092 93122240 4769794 60469764 7029940 24839010 14872237 6863066 119004944 14881112 2642387 27692230 10910709 225512 126883 125172
SARSASAPOGENIN 718341 1659030 7808496 20462606336 2797198 286182464 2654276 6144783 2849444 9096980480 13036921 11673203 1187890 4288262 3781072 386967712 201806 346234 459934
(3S,5Z)-5-[(2Z)-2-[(7AR)-7A-METHYL-1-(6-METHYL-6-OXIDANYL-HEPTAN-2-YL)-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXANE-1,3-DIOL 1664206 2623258 10140958 39935492 895873 11841164 3681603 5254566 9030580 5380905 44271744 18799874 1005731 4128747 4244578 87289768 6062 53672 77561
2,3-BIS(2-FURYL)QUINOXALINE 1156188 218870 14059394 14087559 2180757 36677984 409900 33848536 2090543 6643311 8768586 16314011 1726554 1675171 415409 226035 6062 3152 4253.35
1-ACETYL-D-PROLINE 55510128 20990210 15148147 48800248 10427207 36042984 17776216 59353708 32221316 19661830 11187989 30968988 16885960 9099365 5670423 32960036 1047685 1477275 417001
5-HYDROXY-2,3,3A,4,5,7A-HEXAHYDRO-1H-ISOINDOLE-1,3-DIONE 11394144 180707 5765770 7690466 453573 1371146 1284848 4797347 8599254 15064251 2848703 64250960 4766398 3751815 1958535 5316545 383441 111364 63362
1-(1-HYDROXY-1-METHYL-ETHYL)-3A-METHYL-6,10-DIMETHYLENE-2,3,4,5,7,8,9,11,12,12A-DECAHYDRO-1H-CYCLOPENTACYCLOUNDECENE-5,9-DIOL 569810 1682441 7874679 113787408 2621182 3643882 408408 3471951 2722853 22506382 1599079 4453196 591294 1711290 2862033 12446222 22577 123812 4253.35
3-(4-AMINO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONE 7501375 649209 21734828 83902352 9130395 14312848 11986218 72451224 7358822 19226200 31878802 88409880 4834317 11173002 4951681 5443436 6062 7729.4 4253.35
1-(4-AMINOPHENYL)ETHANONE 1153988 1263740 259980 24520 2098361 24520 1595744 14818093 2551162 2120421 3069868 350404 3496773 3230525 12768803 6334310 24520 69262 184141
1,2-DI-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 1015949 4592951 98180 66384 110199 7104459 193059 11509 878220 406136 36650732 11509 451354 11086224 71747 286168 12100 11509 13684
(2E,4E,14Z)-N-(2-METHYLPROPYL)ICOSA-2,4,14-TRIENAMIDE 73680048 40406124 29769816 6539227 30008210 11765795 44594204 1056671232 4566061 992474816 38348648 75221136 22795708 64392400 89503312 256700688 4585921 134505 5400570
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID 114442264 43180216 21462152 25888174 101682040 96354160 162458048 268168560 128070600 49702128 82248496 496416352 80098976 141877680 172639984 132513408 900543 588294 97809
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ETHYL ESTER 3945448 1984702 588017 809933 1754793 233453 666360 1007949 1165568 2003464 5683823 1531083 389740 3854002 774997 878253 233453 1062159 337796
LUPENONE 57474644 39109392 778584 7906041 24140798 28952204 13464531 335946272 9297684 57053356 72750464 207708832 2798803 34540760 42258036 56077120 55423 213782 55541
2-AMINO-3,1-BENZOTHIAZIN-4-ONE 98198 39032 39032 39032 5941754 111296104 39032 39032 39032 217779 39032 39032 39032 39032 39032 39032 6062 7729.4 4253.35
3-HYDROXYPYRIDINE 334809 334809 1203197 1016605 492501 2767818 6609670 30250444 5608580 687642 912753 1780323 1010107 5597074 735630 10272608 847093 334809 433578
L-TRYPTOPHYL-L-ASPARAGINE 109944 65826 188969 191710 284476 280426 203513 21387 139645 385675 82387 212237 359638 5132863 9231 229600 17998 9231 4253.35
1-(9Z,12Z,15Z-OCTADECATRIENOYL)-2-HEXADECANOYL-3-O-ALPHA-D-GLUCURONOSYL-SN-GLYCEROL 127845 3113546 1108015 241012 3205027 66124168 470116 2559786 497928 2441564 16798356 529275 197988 11840205 65659 406368 4109 3343 4253.35
SL 26:3;O/24:3 1184591 1540776 1333356 578139 3078392 188603 258730 593385 5277144 118088 58908060 1872241 28039188 25809268 10937318 205678 12968 10922 4518
N-[2-(2-CARBAMOYLPYRROLIDINO)-2-KETO-1-[(3-METHYLIMIDAZOL-4-YL)METHYL]ETHYL]-5-KETO-PYRROLIDINE-2-CARBOXAMIDE 2543501 2143806 983092 222009 1049372 1512818 4362504 856471 611185 2729631 2450156 21203428 805384 500810 440898 3574491 188263 167583 78111
3-ADENIN-9-YLPROPANE-1,2-DIOL 183867 10127 598744 987760 133352 10127 189545 2686954 468073 57219 1970952 370481 10127 451908 571965 1080880 14770 10127 4253.35
1-(DIMETHYLPHOSPHORYL)DECANE 1136340 5067739 3632984 1416357 2473291 3131597 11696980 1974265 2115664 8836699 7983474 1809673 5164964 4332267 1055714 2447864 7889291 5528622 8513061
(8S)-8-AMINO-7-OXONONANOIC ACID 823573 22292 2122918 658450 15216015 3682065 1189781 6179038 4972681 16193091 1587289 4190862 93050800 5001572 1908110 2649349 264113 84815 22292
(2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-{[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL 1033852 7975458 1115692 591247 1576317 1681352 14677427 947644 19459898 2355996 17771342 3142410 15208378 6400050 21838522 2447291 46666 90395 499794
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 671202 12522 1873806 412704 251847 11641 99278 358116 160077 92587 68574 11641 11641 11641 11641 11641 20776 11641 4253.35
[2-(2H-TETRAZOL-5-YL)PHENYL]AMINE 467453 337974 3234462 9341326 2860959 1475331 4374716 30885094 5744996 3991139 4262124 12464987 3480346 389276 1170407 603090 62439 303957 10821
TERFENADINE 11357408 11233202 607520 2234904 2415767 2443649 399755 4511238 77134 2109665 1182836 689598 2185 2185 52011 186054 2185 7729.4 4253.35
5-ANDROSTENETRIOL 4138468 5540691 8172200 62043908 3249741 16686302 1052857 19393370 5633920 30348500 11435831 45831052 3560540 23011834 8135105 88847928 359455 141856 92535
1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOL 759840 152987 1838823 423183 2300970 7728377 1182822 6970889 1017412 14989228 216799 7223066 3007658 106964 573584 2464252 6062 37011 95802
N-(2-KETO-1-METHYL-3,4-DIHYDROQUINOLIN-6-YL)-2,4-DIMETHOXY-BENZENESULFONAMIDE 373088 93599 3039449 1504317 517850 301969 29823778 22860642 10549447 6523047 2558480 2270457 51312 5543 814888 1293991 10227 9775 5543
ALPHA-TOCOPHEROL 30791712 28019628 308922720 382325472 189475888 842567296 423576416 183538480 398712096 242887696 89511776 56859584 385693184 714443328 167100464 228728576 26725 57799 13554
3-PHENETHYL-1-(2-PYRIDYL)ISOTHIOUREA 1387032 372470 2755809 1043717 7318551 860064 1914704 802326 769491 865226 1869360 646273 1501981 1345511 3134876 3781773 595901 344819 178044
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE 22558576 14028061 30204928 18252192 16536959 25391100 17953368 6789778 7253605 7272653 6708452 6468511 12927568 21382722 20945002 17879150 123959 75315 21298
L-PROLYL-L-THREONINE 2681681 4235918 231866 92907 236015 302937 414034 181183 1352313 92148 83072 3323712 9383829 18609576 320351 318699 6062 7729.4 4253.35
2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILE 5928569 4750004 1227589 1541933 711227 2867068 1109142 2412905 1351559 1733193 1779532 1321726 38243536 171620 6008138 1612444 227289 190773 137311
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID 2996811 2003238 29295580 216152864 10019093 43142864 2628990 26495342 4902209 17516254 4703067 23467058 2412005 8581143 4547668 9215917 6062 189252 8022
2-{[(2E)-2-(CYANOMETHYLIDENE)-3-HYDROXY-4,5-DIMETHOXYCYCLOHEXYL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE 1537581 487534 1955812 11873948 1136194 9100614 144317 2795669 2539369 8309001 11628505 7166628 357117 10968841 8107573 10519991 960 908 597
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID 5090 5090 640317 5090 155331 110572 5090 5090 465976 102226 5090 180260 94760 5090 595648576 5090 6971 7729.4 4253.35
SM 24:0;2O/8:0 1352757 297229 81302 13573 309210 76892 636219 12057 204232 102257 12057 12057 377185 98314 85384 12057 6062 7729.4 12057
N-(4-METHOXYPHENYL)UNDEC-10-ENAMIDE 847939 3543110 723731 8521941 463681 15437512 3386497 7941440 4171879 28048800 14026608 8149629 3937255 36160968 4398862 23065456 8368 45033 5629
PC 19:1_16:3 6899 3455378 42178 74991 91478 27500 6899 6899 134668 58247 7609809 6899 6899 3718611 6899 184898 6899 7729.4 4253.35
ALPHA-LINOLENOYL-EA 67513904 19764658 139378880 47006188 86589968 20306854 49099968 17402716 178557552 17310326 243861600 54038048 103988640 94955896 351365024 110994832 24165 125028 4253.35
7-METHYL-7H-PURIN-6-AMINE 66899 66899 18199050 275878 1021050 1936840 120913768 177260960 64518224 23535544 1274995 2342376 346001 66899 66899 5355749 186728 66899 4253.35
2,3,7,8,12,13,17,18-OCTAETHYLPORPHYRIN 483204 1103224 1260962 3221540 547487 37981852 546666 1682197 309125 2300611 134649 172981 126856 1428913 10396 2496424 6062 10396 4253.35
1-METHYLISONIPECOTIC ACID 29229034 358241 4647981 1533001216 163942688 16730995 91868552 704231296 28328622 128857600 3132641 5096463360 530480 391534464 5431625 2095337 311914 217002 1677474
KYNURENIC ACID 154454 4346450 66217 1108840 25885120 2867062 9327180 51337112 3717850 533615 1256775 6181363 1322316 8779943 8923519 1017486 11200 8752 4253.35
1-METHOXY-3-METHYL-9H-CARBAZOLE 778241 632022 560029 1061494 541510 353975 709200 281305 431447 946310 383947 563034 1753943 1517120 6332 6332 6332 7729.4 4253.35
LUPININE 222487 64440 103477 793968 973916 428500 568845 3317081 28448866 13090999 341829 224554 1169715 216086 2062593 389981 76421 64440 445084
(4S)-4-AMINO-2,2-DIMETHYL-GLUTARIC ACID 105912200 17363884 158249152 7060299 46148316 5451095 29670918 4851259 72841832 32438678 6346138 10122822 432740640 43613784 209427008 42416288 81279 10698 570819
6-[2-(3-HYDROXY-2,2,5A-TRIMETHYL-7-METHYLENE-4,5,6,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-6-YL)ETHYL]-2,2,5A,7-TETRAMETHYL-4,5,7,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-3,4,6-TRIOL 1308987 877715 2860105 4289870 1953281 9298175 609237 2721819 4359106 2660573 10285341 7503473 338208 12043893 6590282 4753332 18711 105530 10847
7-AMINOCLONAZEPAM 23161 6111 496176 18948 532266 71005 59499 345621 1318832 2190252 8700680 1670210 6205 474653 84766936 19288598 6062 7729.4 6111
3-AMINO-3-(4-PYRIDYL)PROPIONIC ACID 693180 502068 1264965 4283299 300488 891870 3140490 11720628 122688656 5030592 1497299 2613865 2391604 2417010 570952 1160788 6062 1089425 145725
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPOXY]PHOSPHINIC ACID 33155558 157388352 18640088 986115 71988120 5180510 611335 4403411 83322512 1012239 565009 70108872 65983832 8772897 440149 491597 12780 8834 17192
4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER 743178 1832831 1100013 788087 1952174 13283905 1556858 7356576 1876560 3635974 491231 1020475 880611 697466 272845 1361111 152609 282029 411282
PE O-16:2_16:1 4113478 18937062 142110 49916 49916 926996 49916 123493 247089 49916 303269 552588 549203 884109 49916 1104663 6062 7729.4 49916
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL 4310502 29194498 4413744 2059089 3159405 24124 70833336 418056736 5286189 5062826 1473317 343514 3372504 24124 9983816 29282124 101634 223337 24124
3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOL-5-OL 5751969 6565624 5910619 2716977 6261177 4851 22987490 4411020 6615587 442030 47837436 4851 4851 4851 75742880 42357532 4851 13233 4253.35
(3R,4S,5R,6R)-2-[(E,2S,3R)-2-AMINO-3-HYDROXY-OCTADEC-4-ENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 45532 162402 112596 839064 708784 151853 45532 2501623 3651264 5359283 564139 670637 2399721 110044 1070844 888567 45532 53792 210641
(1-PHENYLETHYL)HYDRAZINE 8407482 115654 8382350 1092813 11624094 13074377 18122504 30626968 3649461 1812922 11878233 12521140 773992 782347 2226180 1992868 15715 37585 29492
7ALPHA,12ALPHA-DIHYDROXY-5BETA-CHOLESTAN-3-ONE 6308672 10662927 1377894 62043908 48484160 16686302 4869665 1288114 48056508 2879494 677926 45831052 71972152 59255724 2460413 1038586 235935 181323 142403
3B-HYDROXY-5-CHOLENOIC ACID 3700602 317161792 14844100 166672304 6482620 123199728 8319203 310010272 35278680 89412432 2759236 622341120 11405360 326909056 942237 106990808 360662 188140 4253.35
METHYL 9H-PURINE-6-CARBOXYLATE 12266633 21806856 1755461 972941 1799933 8031254 679811 1216348 1366377 1907752 683820 74521640 957730 717500 902345 461516 979356 135885 121491
1-METHYL-3-[(2R)-1-METHYL-2-PYRROLIDINYL]PYRIDIN-1-IUM 1703149 1703149 69763224 1703149 30457632 1703149 127867472 234317504 1008686400 584594368 1703149 1703149 1703149 19892534 1703149 59641968 6062 7729.4 13120237
2,6-DIMETHYLPYRAZINE 15613851 5254281 23047354 38622760 23692738 38680020 63655632 102883704 88962744 29328004 13153685 30737646 11118691 1936602 14468607 31611318 80765 49261 45785
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE 1087996 1999606 469457952 479029408 1734092160 150483088 339176 1195091 318422 87302 354606 87302 771335 375489 45898680 213548 96349 7729.4 89255
PC 18:1_16:2 1255982 20923076 199977 7600460 211954 5888132 4439 426056 896218 2573280 203918080 105944 111875 146265056 483839 4568006 10482 45839 4439
(3AS,8AR)-1,3A,8-TRIMETHYL-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-OL 106917 106917 7765798 106917 1928014 354341 17377324 158732656 6811891 3395047 482490 106917 106917 1731888 106917 106917 1933823 332434 4253.35
(E)-3-[5-(2,3-DIHYDROXY-3-METHYL-BUTYL)-1-METHYL-IMIDAZOL-4-YL]ACRYLIC ACID METHYL ESTER 291956 350670 16952258 11162994 13829189 45755556 7118828 36311732 15492652 21784462 3484758 55092684 9100636 8839992 4741485 24163174 105493 541461 184210
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL 12781237 4062074 6519319 2016189 13871536 3276886 6568048 9830189 10876634 3851362 60472276 15790130 3982487 4293687 12224535 8795383 7798 90344 146930
1-BENZHYDRYL-3,3-DIFLUORO-AZETIDINE 10269442 14749838 4255896 2801437 3915335 553094 17820820 9532382 1180501 9426616 3442514 4479843 79346 89222 318180 1742663 21483 21604 11795
METHYL N-(3,3-DIMETHYLBUTYL)-L-ALPHA-ASPARTYL-L-PHENYLALANINATE 389767424 323273568 34280716 18889612 8923530 973113 5068527 10024629 24466022 8555527 8222882 1479921 32935014 3295810 17293602 23445520 57784 42461 57245
PC 12:0_24:3 9957252 157738624 2458958 47857012 4165361 17564386 3846570 7215296 11732920 54098392 755021952 786858 12444969 307341920 1735882 11789318 97401 226360 5967
NOROXYMORPHONE 911759 536042 24759912 218135 12371 40640 35890060 312783 102242264 189871152 274964 607350 435544 12371 34576524 419135104 12371 13171 4253.35
PGE1-EA 2089649 258061 876642 1563078 5142907 2736973 930369 12090449 528096 1471187 3628798 5611958 3014738 1024051 4897313 1858814 5829 5730 4297
VERBENALIN 82236 133524216 5506159 164299 5791499264 40072080 6795328 23447964 5649130 127301368 65130 510043264 737813 110588672 13206715 145721 147806 529859 206166
(4-FLUORO-4-PIPERIDYL)METHANOL 15077481 1274084 2950452 483719 2084833 1225538 5654056 14196401 7540045 6765127 11451865 12869818 14603115 11174822 21707272 12642038 274634 626234 122416
N-(2-FLURO-ETHYL)-2-METHYL-5Z,8Z,11Z,14Z-EICOSATETRAENOYL AMINE 937803 1704323 39778012 324610272 2754645 45526184 83986344 1430617 122829736 2540002 2358341 7563517 236096 2487875 1572450 2512455 12039 43034 8997
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE 2480791 410885 40889 6166566 800197 9819486 3563787 1275129 213854 1098416 17282468 1332130 9659476 243327 1102444 13985015 6062 5668 4253.35
(2S)-2-ACETAMIDO-3-(1H-INDOL-3-YL)PROPANAMIDE 800734400 850695680 953103232 527761696 1158640000 821834816 1006579456 553092992 905141184 887231552 1052449664 574657664 1574915968 1415247616 1065312576 698365824 66099 120287 25467
3-(5,6-DIHYDROXYHEPTYL)-4-METHYL-2H-FURAN-5-ONE 518640 43981976 7816524 66711704 635684 12393672 49657456 3958616 31800968 10103230 618786 11053203 6489138 38244864 174083 5728799 1853424 5642224 262691
2-METHYLNICOTINIC ACID 255869 255869 19314068 4022982 4712222 1342876 1911074 6153879 9899980 5831927 1365788 1034832 2061247 4057156 2404290 2926256 255869 797323 667411
2-BROMOETHYL(TRIPHENYL)PHOSPHONIUM 4980153 680757 2487467 480379 69621 592807 43518536 203350816 1139233 248082 1208611 330307 6905040 350617 408622 729959 40187 16921 4253.35
2-BENZOYLOXYETHYL(TRIMETHYL)AMMONIUM 145953 120761 6660445 3893325 599924 669081 146813824 50162348 1345623 19148238 137196944 70559904 860213 133981 866624 1109191 33378 48789 92305
(6AS)-2,10-DIMETHOXY-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLINE-1,9-DIOL 34565708 1853424 3526138 8092946 5825316 14766927 28610450 27500042 43487336 151085376 7514299 22085004 4731659 5398645 11547114 329866496 12518 19467 17555
SENKIRKINE 4058100 579141 47574864 4389270 13274934 2014409 116120896 680863296 93116112 6104608 4895385 4840550 1094370 449815 2330189 1876994 62425 72991 10127
N-OLEOYL GLYCINE 18335494 4004273 6640031 5208002 53364704 6034410 1499272 1214263 26641418 983764 3078336 5073153 30227676 25000314 11752149 4593608 33548 87213 29716
[1-(7H-PURIN-6-YL)-4-PIPERIDYL]AMINE 715357 2550770 3204345 1196551 2102888 7605958 33907384 31006702 10833989 7675625 10573781 5713271 7059242 878056 292194 370563 1843762 462415 4253.35
(1R,15R,17S,18S)-17-ETHYL-7-METHOXY-3,13-DIAZAPENTACYCLO[13.3.1.02,10.04,9.013,18]NONADECA-2(10),4(9),5,7-TETRAENE 4053822 92903 28647120 9771944 1750544 4075823 116430704 177189760 89457952 71602896 3346623 5759773 1185595 245054 839643 1606166 63452 269146 339792
[6-(DIFLUOROMETHOXY)-3-PYRIDYL]METHYLAMINE 1356975 16140359 9480988 6365963 5909077 2554324 14069364 3505531 21198756 979676 13287632 2145385 17211542 6317372 19505470 4132435 1266715 260501 2862516
N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]CYCLOPROPANECARBOXAMIDE 151153 6120 4342862 77950 6120 113265 12684413 21233532 16071146 13293751 357199 290986 6120 6120 285879 52733 6062 26503 27188
L-LEUCYL-L-ALANINE 5150549 18341594 70636248 8181572 69837728 4184196 78570176 9831882 34932296 59979420 92383656 89364696 186325616 107670504 99248432 106377280 355712 174219 125664
L-HISTIDYL-L-TYROSINE 816552 6750 13230559 6750 7344570 352222 494470 6750 2711006 6464234 2541249 18101 237110 41251 379062 6750 6062 7729.4 10584
[(1S,5R)-9-METHYL-9-AZABICYCLO[3.3.1]NONAN-3-YL]AMINE 1372875 1263740 259980 80116 3168172 80116 1595744 14818093 2551162 2256483 3069868 350404 3496773 3230525 12768803 6334310 80116 133915 147093
SINAPINE 38437828 8396570 37637792 296563520 2301618944 16605766 5187662848 8899847 2092290688 18632134 9968436224 4713222 27130364 4012707 136702416 4926462 6062 7729.4 4253.35
2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL-(1->3)-[ALPHA-L-FUCOPYRANOSYL-(1->2)]-D-GALACTOPYRANOSE 581787 10130031 81074 7047 1318224 320233 165336 7047 290202 11767 1098427 7047 606485 48457 1772005 56773 7047 7729.4 4253.35
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [2-HYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-PROPYL] ESTER 18733080 10614053 1153761 8762743 5511557 33462616 17085730 95691512 5236159 1514037 7021361 2997346 2653096 26955882 791432 3993266 7235 9404 5079
N-[6,6-DIMETHYL-5-(1-METHYLPIPERIDINE-4-CARBONYL)-1H,4H,5H,6H-PYRROLO[3,4-C]PYRAZOL-3-YL]-3-METHYLBUTANIMIDIC ACID 1391648 265244 1408158 3176078 3942432 3408711 5348130 11258407 2844506 6438485 2888558 8134822 4233534 10576994 26600592 30204902 10319 32764 20465
2-[(2E,5E)-3,7-DIMETHYLOCTA-2,5-DIENYL]-6-HYDROXY-5-METHYL-3-PROPYL-1H-PYRIDIN-4-ONE 7641286 3602446 1847782 43797804 11073637 97699392 2929356 44727132 8796821 31321038 1083508 99661536 2063591 52547668 4461633 80123128 336569 299930 4253.35
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID 1152983 2137101 16559554 96819360 3692665 4657061 19225432 15322450 24860486 6665599 4125601 2881744 1603347 3633372 1561420 13462172 6062 115056 42823
(2S,3S,4S,5R,6S)-6-[2-ETHOXY-4-[2-KETO-2-[[(1S)-3-METHYL-1-(2-PIPERIDINOPHENYL)BUTYL]AMINO]ETHYL]BENZOYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 478266 238651 1722683 289272 2713822 1636663 2702001 7372674 947948 1088245 2608277 1363033 3581615 885408 1216532 2436376 9786078 5240582 123436856
PE O-15:1_15:0 5655037 3520 3520 3520 3520 66611 3520 3520 642139 3520 144407 31168 3520 3520 3520 333773 6062 3520 4253.35
5-METHYLPICOLINIC ACID 690016 2900651 2289428 820346 10554751 4813332 1538473 5925375 2509581 775262 704358 3534871 746397 500942 1298440 1132445 520361 111283 4253.35
4-AMINO-1-METHYL-1,2-DIHYDROPYRIMIDIN-2-ONE 11816984 2378099 13558413 33443810 83769656 8502117 9739145 1845679 71810 6812113 4880333 683690 48644 188996 48644 10061995 200215 93262 83786
(3-METHYL-4-PYRROLIDINO-PHENYL)AMINE 4647324 14418 40172256 5928461 10082903 3462513 120449544 163361984 57260088 35742980 60783608 75257888 1119407 4399541 23831158 22740850 14418 34164 4253.35
(2R)-3-MERCAPTO-2-[[(2S)-PROLYL]AMINO]PROPIONIC ACID 295837472 3631339520 3405351680 315922400 287282976 383201920 5172890 156242960 105042960 269885344 68270840 618296768 123837152 96110752 4176071936 261854144 2740369 1382577 926193
1-METHYLBENZOTRIAZOLE 11988176 5776472 8165212 5897136 17584574 3169197 18670346 12295627 10329273 12906343 13161337 6929363 7312957 2880342 8831668 5145964 58744 1732946 262529
PALMITOYL-EA 272860832 689309440 741982080 105184800 488168352 485589760 130053096 11830467 533777600 18777848 806196288 481851072 344176416 206920048 960966720 346002976 545044 301242 367919
5-(2-CARBAMOYLPYRROLIDINO)-5-KETO-4-(PYROGLUTAMOYLAMINO)VALERIC ACID 1473344 1823191 34848012 2996125 26919702 2594835 134912240 35646828 75710848 5724767 110369432 4177955 15130857 5860557 8664246 120280 161796 61206 369925
2-ACETAMIDO-3-METHYL-BUTYRIC ACID (3-KETO-6,6,9A-TRIMETHYL-5,5A,7,8,9,9B-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL) ESTER 30657886 27283980 31851642 87392144 20227750 41711332 847307 5411094 300986464 256070 44405628 20263246 5360452 2917065 48712108 13867542 6062 32963 4525
L-VALYL-L-ARGININE 1293132 73500 225398 231610 2245979 14085146 1344475 2547429 106983 2768518 2959936 3509495 1830557 13164761 216046 17980368 18820 16385 6578
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID 3058013 247205 4767131 9935795 4378497 2825237 4509594 4107025 15930426 1719994 24706232 19685408 3623461 3691277 11130366 6517812 259493 71129 81391
SALSOLINOL 84524 21261 4792599 21261 351628416 430206 36023796 79735 25213124 1388851 21261 21261 1851157 21261 21261 21261 6062 7729.4 4253.35
SOYASAPONIN II 2768553 4385803 54639976 36875172 4037601 5353 4324177 74985 2171104 469208 316054688 72080 22959976 81190 168768992 163079 5800 7729.4 5353
OXYMETHOLONE 380893 411173 5623976 5349441 4251394 4282861 5774160 4506089 2974275 5777782 4327762 4428389 2330342 7263335 8123824 8387436 6062 7729.4 4253.35
2-BENZYLMALONIC ACID DIETHYL ESTER 2614289 1364341 1357027 7287387 2207175 1592049 1923620 3615803 2676638 1986689 4696806 1260469 7557029 6510938 4236028 3294748 1721276 1727003 1214176
L-HISTIDYL-L-ISOLEUCINE 184035 47638 73239 2080586 231928 27624074 227172 10102579 975575 8587120 877323 61520784 81147120 4466351 311404 15222108 26979 6243 10873
1-AMINO-3-(P-TOLYL)THIOUREA 2696117 602433 24404048 2205307 49672604 7740553 3800351 5718476 6315662 850778 6182091 23319570 4855349 2277543 9800910 5575619 91620 424339 34088
TRIMETHOPRIM 129503 41668184 5669833 497909 1283922 39505 219318 872118 1277693 2617444 39505 536643 521592 699447 3163301120 3010306 6062 7729.4 4253.35
L-PHENYLALANYL-L-VALINE 120108 1245781 181743 1413211 3339729 4609651 997093 2279451 1060777 511200 189248 776063 4863435 90578240 3554652 828327 318370 217872 60340
1,3-DIHYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 14928954 5614274 54557192 135702240 3471406 91366720 23913524 9606602 12784578 9424585 19507018 35055284 342809024 321891136 29535886 28198818 196069 188869 244251
PE 10:0_19:0 15354512 131873 75652 551344 40285 274468 5465 2020643 41617 3498057 74780 1053935 101549 12620086 5465 5685515 7567 11298 5465
N-[3-(DIMETHYLAMINO)PROPYL]MYRISTAMIDE 969488 136493 3705565 2758266 2450128 267415 1404349 805377 5212458 1300204 4269460 7561917 335511 8349966 2073551 5726823 24722 57051 4253.35
CAR(4:0(3ME)) 155236432 236392336 44372864 2956835 679714880 261429 107407232 8421124 236659136 8007031 385704032 6642255 207393408 109852 125526912 407115 62122 88090 49467
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 155151168 236187552 44372864 2956835 679204160 261429 107251712 8421124 236595824 8007031 385655712 6642255 207422608 1472286 125451968 1957117 118572 88090 49467
1H-INDOL-2-AMINE 234030 184987 431370 13129975 37782684 1739856 136352 503912 9267723 81493728 2773790 314221 136352 1341237 37756548 27121988 142328 229935 4253.35
HEXAETHYLENE GLYCOL 10290122 24521562 471512832 1050715392 124613056 727109952 321379616 35048804 134645552 41763488 1399542528 2218625536 388349344 81508288 216498528 113695680 9622 17416 249664
(5Z,8Z,11Z,14Z)-N-(4-HYDROXYPHENYL)EICOSA-5,8,11,14-TETRAENAMIDE 434763648 54539216 1197128 7467 169313 122719 111547736 108551024 99775 67951 3733 3733 3733 3733 2825637 1466351 4698 7729.4 3733
1-TRIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 1773613 1263864 742870 826160 2754 5555439 2754 575861 255204 2539263 4059321 8907231 154095 11830198 334902 10876786 5659 10679 2754
GLYCYL-L-LYSINE 6874 6874 6874 6874 182572 1780266 6874 6874 234676 1616679 6874 234309 76643944 64474816 74185 1708117 6062 6874 594740
[1,1'-BIPHENYL]-2,2'-DIOL 34559804 21636184 126920384 2536637 40043316 390616 70992664 3312867 229414336 541448512 580271104 94025320 29379880 251376672 840139840 12770969 419661 105514 95106
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE 671202 12522 1873806 412704 251847 12011 99278 358116 127199 78679 68427 12011 12011 12011 12011 12011 20776 12011 4253.35
L-TRYPTOPHYL-L-PHENYLALANINE 806 806 150813 1784151 110300 806 420316 1710522 440650 2913662 1221003 319037 937382 20527188 470775 1198254 6015 6731 806
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID 3623199 11614475 42678208 34693480 5314824 22147312 4833885 8786153 3287666 22817000 3877022 3925276 6529511 124247976 5387965 6556046 50140 156749 4253.35
1-[(7-ISOAMYL-2,6-DIKETO-1,3-DIMETHYL-PURIN-8-YL)METHYL]ISONIPECOTAMIDE 136539 37034 37034 1128306 37034 37034 37034 101041 37034 2780161 37034 1447555 37034 37034 828476 3279714 6062 7729.4 4253.35
7A-HYDROXY-CHOLESTENE-3-ONE 6160161 8073010 8009676 4698531 16437702 4546791 4861808 12856189 5295911 3844207 41350112 18551234 8870079 3347856 17244320 10965576 232107 130923 4253.35
N-(3,4-DIHYDROXYPHENYL)ACETAMIDE 3458532 595763 12705038 2217235 20791674 595763 15360964 6096146 1624014 1669581 4260912 6924549 9790739 595763 1157158 1788415 16748365 5417042 729265
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 5934597 1372020 2772361 1464485 2538430 3942865 9295602 12282032 6995167 3092849 1007258 1475350 10461005 6496063 616112 3542086 67365 147298 50209
1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACID 11044297 463512 4871620 2359744 3682420 1143025 6549683 2381620 5070953 1499942 6129319 920764 502834 985454 5419658 4174309 247595 318167 25132
(5Z,8Z,11Z,14Z)-N-(2-KETO-4-METHYL-CHROMEN-7-YL)EICOSA-5,8,11,14-TETRAENAMIDE 17116602 36644028 1585040 254197856 3145458 83630224 2268183 1772677 1956202 91249304 1924007 86932520 36924568 621426 2093070 104206072 124802 152226 4253.35
7-CHLORO-5-(CYCLOHEX-1-EN-1-YL)-1-METHYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-2-ONE 5671636 2113210 5812439 682486 7292317 991319 4118531 2346367 2134396 202553 2128539 3264767 67043 796089 4012979 440665 11967 7729.4 13013
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOYL AMINE 124056160 16757285 147242240 14163218 164297536 596943 135067824 138583 83652544 3010443 146950480 918350 9499874 5644399 191653152 695956 6062 7729.4 4253.35
4-METHOXYISOCARBOSTYRIL 1656917 640282 2543944 5017939 243456 2353737 4989086 16293314 2587393 2566682 2763198 1379584 15227 1000360 15227 1472604 86390 56309 15227
(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDE 7631959 499808 236771 5904781 1894818 6863257 16650105 449196672 2801145 412255008 10148090 22833458 1810374 25292410 22065402 62345788 6062 46778 72141
(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOL 4042978 84897 531164 75359072 98526 1773785 466344 46212920 1467527 77146792 2580508 4041429 64916 25211 3294930 330798 6062 20409 4253.35
8-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-1-METHYL-2-QUINOLINONE 113485 8208 372829 85088 4911955 5428 259458 1285464 474087 73160 30970 5428 244019 67837 79588 5428 6062 5428 5940
PE O-18:1_22:6 12452 14903570 68557 219319 12452 12452 102511 12452 12452 17685 123883 12452 50337 328714 12452 65723 24798 25412 12452
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID 30351520 16860084 24867588 50374284 14255196 35021020 11314578 43119700 3978347 17668206 55150448 65697456 902769 21034448 16871828 10821540 6062 26514 5531
CALUSTERONE 99753728 323250 158063 1004572 8943219 139842 3557680 637083 18421024 2469619 7970325 6973872 14654739 20256524 2616869 5970201 146017 7727 201140
(Z)-4-ACETOXY-2-METHYLOL-BUT-2-ENOIC ACID [2-(1-CARBOMETHOXYVINYL)-3-HYDROXY-5-METHYL-4-(1-METHYLOLVINYL)-5-VINYL-CYCLOHEXYL] ESTER 14697155 11984750 1970667 14640293 330929 1569639 797238 891757 626268 1411033 241357 212033 6796981 1505441 7945352 5353456 508753 21786 669962
(E)-1-(3,4-DIHYDROXYPHENYL)-7-(4-HYDROXYPHENYL)HEPT-4-EN-3-ONE 3004585 1095232 289963 124170312 88641 8882735 69565 6159846 48627 1345374592 7420684 198508096 3150940 1341876224 123330 1814167296 6062 160318 48627
5-(1-ADAMANTYLMETHYLAMINO)PENTYL-TRIMETHYL-AMMONIUM 116102440 71274480 6380500 899267 82304504 19944258 51081280 26721070 8427563 212118 24790516 163020352 79899584 345807616 543151680 50894836 15954 7729.4 634
(2R,7R,8R,9R,10S,20S)-7,8,9,19-TETRAHYDROXY-2,6,10,17-TETRAMETHYL-6,17-DIMETHYLOL-HEXACYCLO[12.8.1.01,14.02,11.05,10.015,20]TRICOS-12-ENE-20-CARBOXYLIC ACID 2489580 4077038 73554 1142797 37102572 4216 591687 188108 4955877 2059352 10692437 1958341 13202770 23718094 22329776 3311748 6062 8896 4216
PC 9:0_26:1 15158 42418268 15158 82377 186013 15158 15158 112697 284928 913802 11784911 15158 1036024 7533225 15158 277695 15158 25416 16951
[5-(M-TOLYL)-1,3,4-OXADIAZOL-2-YL]AMINE 2915690 18000022 25053690 995612 54799208 8030823 10046165 5917034 8446643 1126684 6536815 24318950 6773634 3036452 12650775 7130470 34856 129032 90741
17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 4151120 7346211 4650952192 49178416 9367154 26052208 681926 8744908800 5505607 655358336 8511690 12957637632 2370924 44319220 1391394 545894 216431 2593243 20052
4-AMINO-2-METHYL-BENZAMIDE 8651608 48325 2962047 319188 450777 423393 254770 48325 604069 182514 103663 48325 8227827 628909 50054 5200104 158357 101357 48325
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE 1869017 1890814 5214704128 4964232704 8628713472 829070464 167522 1810408 882380 1706369 4266930 4027 8141770 196879 260863152 414469 81622 194871 4027
LATHOSTEROL 114366448 285151456 54660920 8208108 85662992 38458340 40712768 32561120 74775808 85401272 450334016 96394368 76687632 15433927 70045792 91503120 66591 708237 88735
[2-(M-TOLYL)-1,3-BENZOXAZOL-5-YL]AMINE 380393024 2126626 35967684 1781576576 33596700 66157140 81656096 72113840 4957927424 967611648 151352960 64928192 128307464 40551900 60860920 50959200 188403 10447810 31811
DEMISSIDINE 61480 105342 243498896 7311271 570459 3472505 55917 4563654144 308070 12067275 4247933 9569082368 1020151 12276273 133060 90538 1895 684952 2671
2-AZASPIRO[4.5]DECAN-3-ONE 141012672 145575 5932493 5152873 306592 1071997 959993 760856 1485491 1296484 5876853 3971865 39613 14167982 5026533 4230203 6062 21707 10195
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE 376401 119301 239676 211309 656957 15750871 357378 1858024 2603173 8653995 3998584 7624123 29738510 30680102 1388164 7101283 129167 24555 126935
2-(2-CHLOROPHENYL)-2-(2-KETO-4,6,7,7A-TETRAHYDROTHIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 643460 6062 7729.4 4253.35
4-(2-KETOOXAZOLIDIN-3-YL)BENZAMIDE 3429652 19248620 2402622 50293052 4906483 108435096 4027529 73182920 15446258 39392264 8945412 97261424 4615461 45924324 1072622 80365128 93315 64097 44557
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL 5206478 9655997 3531117 1794589 1309026 750989 335718 1631693 1388589 986265 7018653 5849147 1456320 254699 3882186 1036475 316476 277126 746616
N-CYCLOHEXYLPYRROLIDINE-1-CARBOXAMIDE 247826336 2282766 146301 1425109 6540241 1146921 10142482 14446012 1998698 1736777 1810063 77505744 5141578 423314 745174 28869636 209040 229099 138855
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(11Z)-ICOS-11-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 3964 2207709 719407 184899 3862261 1599083 3964 3964 5736830 1208973 674354 1546322 6193006 18651954 604795 1312335 4858 3964 7615
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 2537934 2895050 6817472 10865846 2269591 7702721 6585814 4553028 4529024 4780079 2274654 7879726 2997798 3671841 3871649 11093319 35290 7729.4 51903
(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE 319301 633997 40802920 20951400 2214145 6146892 7345160 2489553 2188547 1565696 8559648 981037 4367423 5170672 1162085 1356881 14416 17865 17549
[(1S,2S,4R,5R)-9-METHYL-3-OXA-9-AZATRICYCLO[3.3.1.02,4]NONAN-7-YL] (2S)-2,3-BIS(OXIDANYL)-2-PHENYL-PROPANOATE 1116864 2541250 14746401 27888090 2223823 4642956 32736102 7861715 50735908 40709288 595426 3867530 2627708 3291301 6889817 7775063 91503 151462 129544
(5Z,8Z,11Z,14Z,16S)-16-HYDROXYICOSA-5,8,11,14-TETRAENOIC ACID 3056033 1266795 152368944 227546624 1733749 27507906 1262893 33025984 7657087 99072704 5494276 8531490 2089189 16730265 10662550 25194448 727181 470957 464076
17ALPHA-HYDROXYPREGNENOLONE 1646370 660003 5741914 9179247 22159924 57979708 1804684 683401 17435296 1567724 14392644 1416233 3168426 3683863 3577097 3897268 21765 69482 29998
TUBERONIC ACID GLUCOSIDE 36380 88699 36380 36380 5559256 435922 23357538 265536 36380 104654 2235602 1315385 36380 516405 105457 210065 144302 297003 54791
2-(PYRROLIDINOMETHYL)-1H-BENZIMIDAZOLE 1458675 1775551 243435 1941786 1370890 934063 815612 2689204 586295 1632544 2808657 2784030 3288233 1171726 1722407 4189000 1150132 763480 448431
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3R,5R,8R,9R,10S,13S,14S)-17-KETO-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 98758432 26590268 42536 6065 21219324 1946247 10641890 14731207 2255956 10916734 22230742 8679943 67071 68279032 168698016 1476895 6062 13789 6065
2-[2-HYDROXYETHYL-(1-METHYLPYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO]ETHANOL 97248 385537 1432591 97248 97248 97248 16700025 22230432 3759895 1624829 692876 97248 844879 305467 1428098 855101 97248 320907 461768
(1,5-DIMETHYLPYRAZOL-3-YL)METHYLAMINE 83305984 9020246 4899471 514701 383485 106039776 101679 12747085 3733231 31324248 3573059 13357257 4926141 6096763 1702365 2301956 241434 48495 39489
N-[2-(1H-INDOL-3-YL)ETHYL]PROPIONAMIDE 134736 1914690 1487993 378962 1354811 5704940 18399 15275738 6160 6160 4088461 3756763 17641404 5806620 129273 6160 6160 7729.4 6235
(3S)-5-[(1S,8AR)-4-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID 5010284 3830122 86775976 449286848 8740529 27507906 2011867 32974092 3341744 65061640 7418148 15067155 6442402 11531685 6416415 19973000 535226 476561 232062
4-(3-BROMO-4-HYDROXY-5-METHOXY-PHENYL)-5-KETO-2-METHYL-4,6,7,8-TETRAHYDRO-1H-QUINOLINE-3-CARBOXYLIC ACID 2-METHOXYETHYL ESTER 13468 79765 1714747 723614 204525 2858933 3850730 2658585 308423 3154422 361752 120146 13468 423832 9131824 344016 6062 13468 4253.35
2,3-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)BUTANE-1,4-DIOL 4125846 896804 2291867 14136992 745048 4365543 9531769 52142720 8196772 240241072 9486608 33504552 1845223 29086290 9397701 95712080 15278 29480 40239
SM 29:1;2O/3:0 639381248 751623744 1061532 71658 4080427 457752 599884160 138853 34281 54806 1287539 47317 10157856 2046854 922245 49180 6062 34281 320840
1-HEXADECANOYL-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE 4261746 30539516 7247553 22664704 3941385 9011630 8596788 464444 1274257 3245359 251746336 1138297 534863 50529264 962026 5090923 130126 26640 83418
PANCRACINE 625430 157609 934214 727356 76218 493 751601 685118 72056 63587 493 493 493 240746 89430 35553 6062 7729.4 493
1-HENEICOSANOYL-2-(9Z-TETRADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE 15158 42418268 15158 82377 186013 15158 15158 112697 284928 913802 11784911 15158 1036024 7533225 15158 277695 15158 25416 16951
6-PIPERAZINOBENZO[B][1,4]BENZOTHIAZEPINE 46992 46992 46992 46992 46992 46992 72299 46992 57326 59962 46992 46992 46992 46992 1663108 15328415 6062 7729.4 4253.35
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 28850132 428730624 18180370 35911436 23502718 33301088 3520394 12740186 36687816 52877276 4259608320 9197436 25844492 693004672 11201199 19731546 3218491 5503477 112606
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE 397260 5246401 10161312 155503536 5504403 18790920 35770780 61662936 64934788 60184116 4932283 10551377 11973351 149353456 5085866 3745830 120220 241859 96837
SPHINGOSINE-1-PHOSPHOCHOLINE 17149870 157738624 7335914 47857012 7473655 17564386 3846570 7154739 11100285 40655532 479600064 1660200 8557334 272018304 3601271 4088435 37126 136308 44914
(6S)-2'-KETO-1-METHYL-SPIRO[1,4A,5,5A,7,8,10,10A-OCTAHYDROPYRAN[3,4-F]INDOLIZINE-6,3'-INDOLINE]-4-CARBOXYLIC ACID METHYL ESTER 50807548 104257 743076 160185 156240 25923758 45164384 694235 2498468 659742 107338 2787126 278957 137335088 127762536 1316512 6062 16385 4253.35
N-(4-PIPERIDYL)BENZAMIDE 639332 12426939 609318 387042 297025 2014776 1872965 2749087 2123347 963898 755171 2266817 5887874 1697010 3269804 2624893 406211 549669 1002603
(5~{S})-6-[6-[(1~{E},3~{R},5~{Z})-3-HYDROXYUNDECA-1,5-DIENYL]-2-PYRIDYL]HEXANE-1,5-DIOL 172760832 169100976 62648 19110274 896416 55898732 65660628 16748321 10180962 2858525 116035320 83934992 38215824 8105357 20395516 3066158 75872 159398 7725
N-[4-[2-[2-(4-ACETAMIDOPHENOXY)ETHOXY]ETHOXY]PHENYL]ACETAMIDE 786527 823296 990175 2846462 1214336 1827763 1329638 3387633 3902312 4488025 1004368 4833638 785034 73029 563320 2035928 160830 68670 45651
NAGLY 14:1/24:4 748151 4449841 11420306 11363790 67464 79334032 4717529 118303928 993821 2413306 38365976 9846530 3005447 12988887 350963 1319648 7000 13371 4253.35
N-(2,4-DIMETHYLPHENYL)FORMAMIDE 3551159 1018440 1064682 414505 769921 708899 2578667 4329931 1495174 4325831 6580767 3742407 1573327 2455528 1304835 3239557 34548 164907 128747
[1-(5-METHYLHEXYL)INDOL-3-YL]-(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE 1077288 232132 2453706 5619425 956898 1172047 7098941 29955542 2436356 2749041 2143192 1532232 149499 595777 498420 2441245 1240128 1814267 2388056
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID 8795379 3221003 6665961 617039 2872454 1418248 19908018 4037429 144405264 19980568 3502194 11614565 119798648 20162298 2517335 14281261 189585 73783 189072
5,8,14-TRIAZATETRACYCLO[10.3.1.02,11.04,9]HEXADECA-2,4,6,8,10-PENTAENE 395939 197379 75234 3978 3978 28165 327310 6206856 53795 59450 3978 3978 50207 3978 43963420 12494359 16773 7966 6449
2,6-DIMETHYLISONICOTINIC ACID 679720 1644432 351232512 20870466 2253613 931909 864772096 1332987136 2678741760 1965613184 4293947 2543190 12132321 3486865 2462555 1621328 329238 2767450 172166
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-METHOXYPHENYL)ETHYL]PROP-2-ENAMIDE 141844 123438 91443872 1134586 25288902 94327 37202928 1364972 100234680 19921730 62657732 609533 13907266 11726062 49713180 29002758 6062 13965 13777
N-ACETYLORNITHINE 106178736 17259622 158783888 7069135 7313099 5456313 28964282 4854969 72947560 32481350 69045728 4764217 433915712 43780008 209939248 42492768 64932 99678 571029
PE O-16:1_15:0 8394373 263172 133660 6824 6824 6824 6824 6824 152962 6824 6824 29291 6824 45238 6824 6824 6062 8377 6824
(9Z,12Z)-N-[2-(4-HYDROXYPHENYL)ETHYL]OCTADECA-9,12-DIENAMIDE 4192426 1473068 612353 4847328 52922408 1786422 3822340 2312876 23542446 1041052 5155032 18289348 103457328 1120500 2409198 3046050 6062 7729.4 10866
4-(PHENYLAMINO)PHENOL 1312669 1771201 4305783 2988616 1852907 4988741 7067432 12008136 5170383 4595801 1179808 7849080 151816 7971217 24523300 7823151 140400 126795 512725
6-METHYL-1H-QUINAZOLIN-4-ONE 8651608 16271 2962047 177426 95180 423393 16271 16271 604069 990365 82028 16271 8227827 628909 16271 5193382 182106 305432 16271
2-AMINOHEPTANEDIOIC ACID 405187072 35717260 9392560 5156712 160620960 126555904 87229560 24375928 186727280 5396912 499867808 95572160 54097104 21941402 74090776 3247624 108775 51809 123336
SOLANIDINE 161734 12636017 13472109 630518 684355 601337 2015376 171828016 76941136 376480864 78260 482274208 1374365 3656966 36143 63402 16860 14013 4253.35
[3-HYDROXY-2-[(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOYL]OXYPROPYL] (6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOATE 6151760 584372 1120012 1564649 9170995 754272 5729224 4283745 3655121 16721411 28549 9904823 699304 76803000 22523268 5605395 7314 10191 6545
L-PHENYLALANYL-L-ISOLEUCINE 79114 1717542 14271350 2068057 17232 2907178 38048860 84202680 89673616 95788024 435369 4339965 52474 105581 235191 3081080 31644 53731 17232
COPROPORPHYRIN III 109543 3361691 37540 69275 101169 5892243 284004 124454 96707 69580 6146 94244 68141192 18823526 6132 48942 6062 7729.4 6132
4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-2-METHOXYPHENOL 3063043 2404072 19340232 138261440 983325 257771920 17932406 7489511 2535353 4338060 237697 4968762 1221801 2415830 1976892 1646581 127512 2204867 1869845
2-METHYL-2-[[1-[3-[4-(4-PHENYLBENZOYL)-2-PROPYLPHENOXY]PROPYL]-3,4-DIHYDRO-2H-QUINOLIN-5-YL]OXY]PROPANOIC ACID 9713092 392853248 19725784 1915051264 8368223 93845416 1140153 101402272 18692510 222607712 2167586 691969088 68644536 14476485 587785 67218016 77428 347348 17281
2-(4-AMINOPIPERIDINO)ACETAMIDE 13579571 87863 794598 2565348 623067 7449094 1176336 28594784 694671 23171544 10125231 34088584 6972 4176773 6851220 10585111 110497 88797 6972
25-HYDROXYVITAMIN D3 3495729 2081261 19081878 21925216 16553433 14922039 815419 4647868 11541231 8167803 189231008 14302313 6238664 33281924 45416788 48934344 121147 55109 7913
2,5-DIMETHYL-3-PYRAZOLIN-3-ONE 448655 129054 23083508 34832352 129054 154813008 597493 24671184 781383 711626 129054 23486494 2353389 197023088 505544 65494932 129054 254561 211830
(1S,2S,4R,8S,9S,12S,13R)-8-ACETYL-6,9,13-TRIMETHYL-5-OXA-7-AZAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-6,14,17-TRIENE-11,16-QUINONE 9713092 392873824 14652495 476220128 2452391 167806224 2354236 80060784 8136926 167749536 23390780 447056864 31952618 22177832 170420 85777000 392153 224848 26567
ACETYL-N-FORMYL-5-METHOXYKYNURENAMINE 14392843 4651775 954785536 1062012 1158875264 821967680 2249014 243234 1162946 1714528 1052601472 574926976 10529143 1412509568 1061778752 2784216 61898 181483 10465
2-[5-[2-[2-[5-(2-HYDROXYBUTYL)TETRAHYDROFURAN-2-YL]PROPANOYLOXY]PROPYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID 645105 1210716 3761993 27177850 36957944 64464324 2638280 3401467 7355410 27677660 497801 3918141 2640999 7821744 3768558 37357832 54149 278825 201241
1-(1,3,11-TRIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)ETHANONE 2017930368 1901058048 2055646 21175800 1045989952 6793259 10031129 5546644 16416885 487485 3384284 983676 1837490 600351 1978589 5707696 72112 1025180 23013
PC O-38:4 9860 18315084 9860 9860 9860 9860 9860 87764 843099 119408 5954200 9860 674107 184735968 9860 129735 9860 20375 4253.35
THIAMINE 543504576 101939032 9656792 15965969 52077916 21395546 3755374 55287152 20863504 29296258 5033327 70868096 15955280 9605033 29783098 13094539 140860 338531 52332
4-(ALLYLAMINO)BENZOIC ACID 1274404 759140 1514806 8891948 120776 3088741 4261386 1335343 5235490 1601095 1097816 157488 294517 1409083 304367 2129959 109100 380265 34282
GLYCYLGLYCYL-L-PHENYLALANINE 273063 124671 928585 87263 1423460 1529445 341816 178555 1194202 301914 215358 356528 581082 1844077 467161 1858217 191536 302216 1065337
ACETIC ACID [(1S,5Z,9R,10R)-7-KETO-10-METHYL-2-METHYLENE-6-METHYLOL-10-BICYCLO[7.2.0]UNDEC-5-ENYL]METHYL ESTER 1673749 1734806 24529882 17925212 1626463 3830027 3089526 7481795 3073722 6290572 4876828 4860472 1624643 3107760 2074712 4235912 425076 261657 297757
2-[4-(DIMETHYLAMINO)BENZOYL]BENZOIC ACID 1013238 417193 6796347 2093840 2142451 1057008 9476405 15860681 8241015 2239927 4722013 6699655 608039 899605 3821786 3054763 949128 417193 1284623
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE 11061471 154120 7359977 8171747 3412224 13665645 35849464 166654560 14518621 818053760 20519012 93043704 2357106 135709376 36636824 176928704 57650 43741 25225
2-(4-HYDROXYPHENYL)ETHYL (1S,4AR,7AR)-1-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-7-METHYL-4A-OXIDANYL-5-OXIDANYLIDENE-1,6,7,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLATE 5877079 89148 942444 1321042 6502 6502 6502 1252304 1700835 1024747 1261097 890566 6502 6502 158347 205855 6062 16693 6502
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 39023588 11785406 1880525 1784686 634848 27916122 257166 1796054 424761 1243107 565771 114705704 24649552 6643628 48541 1919304 6062 5982 11815
(2-{[(2R)-2-[(11Z,14Z)-ICOSA-11,14-DIENOYLOXY]-3-[(9Z)-TETRADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 1255982 20923076 199977 22140366 261251 5888132 6922 25169704 716147 2573280 292764064 99903 118627 182839248 483839 5354910 6922 48823 11813
2-(4B,8,8,10A-TETRAMETHYL-2-METHYLENE-1,3,4,4A,5,6,7,8A,9,10-DECAHYDROPHENANTHREN-1-YL)ACETIC ACID 237971 475824 56124268 534172448 1123294 107688672 142374928 4079835 253118080 3685131 3964527 4076384 304629 809701 2311783 1159289 10121 18746 6614
2-AMINO-3-(1H-INDOL-3-YL)PROPIONIC ACID METHYL ESTER 371291 430177 900315 352775 64321 882487 4122128 2390677 9580877 3281938 180371 107361 44606 19426622 135558 1942903 106316 64420 4253.35
3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACID 29030 489969 90696 53805244 295113 366661696 84279 87793144 4059328 270284320 135850 6674106 982574 16641871 94013 3762687 6062 8436 4253.35
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE 3645690880 3505364992 63809 749359 5705 95303 69996072 1578107520 5705 64427 75940 115544 4460036 5705 5705 5705 6062 7729.4 5705
(2S,4R)-N-[(1S,2S)-2-CHLORO-1-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(METHYLTHIO)TETRAHYDROPYRAN-2-YL]PROPYL]-1-METHYL-4-PROPYL-PYRROLIDINE-2-CARBOXAMIDE 5783478 144006 1885988 371003 144006 2436518 144006 8385407 1031573 3898427 3940945 19193848 144006 144006 6529028 7419949 217411 358305 144006
[5-(ETHOXYMETHYL)-2-METHYL-PYRIMIDIN-4-YL]AMINE 7789 154908 131924328 36696376 143497 761381 465188 223337 204745 2849391 53396 305915 2527306 1110517 3013312 2656419 196569 144666 22618
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE 917414 2771203 194050 4676158 2683198 344705 1370882 97598 686915 975122 4223834 531513 36948 46432 4305392 5763 10782 19764 5763
PC 8:0_28:3 17149870 157738624 7335914 47857012 7473655 17564386 3846570 7265614 11100285 40655532 479600064 93154 8557334 272018304 3601271 2333552 78873 136308 114988
LEU-PHE 365234 1717542 8039874 7241042 5446294 7255807 38050196 7298221 89558688 26580922 5562350 7451069 5258462 90769712 4442752 13860417 63816 70879 69672
C17 SPHINGANINE 37780184 29808146 2596721 79378352 3199718 78665960 1724678 195427024 2209548 69518016 6921456 297945696 6654188 143661232 1471120 342960896 247861 2715382 285036
6-[(CYCLOHEXYLCARBAMOYL)AMINO]HEXANOIC ACID 131138744 116631952 227744 2218755 343676 1007307 771268 1397355 142539 55164 518807 1291941 132221 2273083 54407 622502 6062 9079 5155
(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACID 187723 444423 550472 10498141 1817275 1406261 1761739 262142 1113041 760575 9638726 3706353 1045410 1534364 4996972 1832931 31498 306560 17944
6-[4-[1-(4-OXIDANYLCYCLOHEXYL)-1,2,3,4-TETRAZOL-5-YL]BUTOXY]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE 4592894 15295540 8873248 1141885 16169507 15644455 20797808 29473474 9730571 216388 20813402 1399608 1510766 2129396 249718 958405 60234 129651 4253.35
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE 57392 324910 737745 57392 559583616 503812896 57392 57392 57392 57392 57392 57392 167249 57392 2703800 57392 6062 7729.4 4253.35
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID 49024 309211 29233 795948 34652 3018183 779635 1002681 1978431 150318 1574407 650783 4763155 13910378 308854 582970 6062 7729.4 4253.35
3-(1-NAPHTHYL)-2-THIOXO-4-IMIDAZOLIDINONE 625108 121161 7827 708 708 6956 7713 708 43533 708 708 5278 6766 183669 23783844 60600236 6062 7729.4 4253.35
4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL ACETATE 1062794 185550 3159901 5266 458203 85317 19192032 2174 1384691 257088 110872 2174 1001964 437985 883980 494729696 2174 3526 4253.35
PC(16:0/16:0) 10834699 35575128 1532712 3095223 13357492 183011 1759929 128027 13962639 11123497 67807480 7549570 24487266 67864320 4704842 10260123 112932 192999 59336
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 1741591 37470728 7247553 22605112 3941385 9011630 8596788 605809 9401669 4308402 359178432 1274202 2202590 62280864 529401 1739206 61891 133042 31260
(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL 34565708 1853424 3526138 8092946 5223258 14766927 28610450 6223405 43450640 151041728 7514299 3875226 4731659 5398645 16069791 329622048 17679 19467 3982
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-DIMETHYLPHENOXY)ACETAMIDO]-4-HYDROXY-1,6-DIPHENYLHEXAN-2-YL]-3-METHYL-2-(2-OXO-1,3-DIAZINAN-1-YL)BUTANAMIDE 110579 100434 198751 124317 65547 128067 1409129 9661488 3054323 698020 7267990 12303728 80438 10550 1143234 5322380 6062 10550 4253.35
5-(HYDROXYMETHYL)-2,4-DIMETHYLPYRIDIN-3-OL 728198 73660056 1379036 10615817 23313740 74800456 1975478 6282385 1637919 1975868 59780688 3520705 52445376 22150348 49443696 41417568 287999 277861 196092
3',5-DIHYDROXY-4',6,7-TRIMETHOXYFLAVONE 77960 961920 15300941 7356 2038980 121252 1824683 1872231 8363691 3151782 20956590 7356 2634539 59505172 4264151 1163039 23168 12264 43712
1-(3-BROMOPROPYL)PYRROLIDINE 2221443 82972 1071391 2867881 7163162 7796495 5289584 14324760 1681691 3923014 4805682 6244750 539100 712934 1283325 5441776 1027 7729.4 4253.35
[2-[(5Z,8Z,11Z,14Z,17Z)-EICOSA-5,8,11,14,17-PENTAENOYL]OXY-3-HEXADECANOYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 196568 3850399 1614205 43286588 279919 5036577 264920 209290 710752 3452138 108451408 112903 96115 146082960 127043 1092672 6062 17824 10436
METHYL (2E)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-ENOATE 1354316 113708 675164 217034 1067149 166956 3021163 553672 1511732 274799 7928052 504175 96337 96337 295774 207867 6062 7729.4 178157
N-ACETYLPUTRESCINE 10068189 1930468 1457322 81802 8419187 569480 1355822 798747 3045981 1463296 414903 861831 3613072 7620569 5493157 15697529 899725 730784 40285
3-GUANIDINOPROPANOIC ACID 3414776064 7248888832 7075858944 9458980 7749534208 13786218 5517539328 280016320 2799710 5036106 9904662 31138544 49909916 58498444 3062986 33523174 257650 190990 416161
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE 19838376 6446408 78834 21248672 98013 469838 46215 485314 70049 130700 13054 3058328 956193 59037 71089696 2367004 67833 164432 4253.35
(2S,3R,4S,5S,6R)-2-[2-METHOXY-4-[(2S,3R,4R)-3-METHYLOL-4-VANILLYL-TETRAHYDROFURAN-2-YL]PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 10363719 1806228 112714 1017612 16549356 4738596 20617114 995188 93671 5245839 434941984 33922736 6441135 7424 58446 108957 7424 7729.4 4253.35
(E)-3-PHENYL-1-PIPERIDINO-PROP-2-EN-1-ONE 9091275 1855294 143306 5064944 226661 764024 3622886 3239707 2455339 7103662 8606026 7447841 335344 34329316 8556342 20069876 6062 147003 71439
11-HYDROXY-UNDECANOIC ACID 1831969 984613 2899676 906853 222679 308962 392712 1672860 275805 6556659 848843 2254357 18751148 21233718 410141 2513333 32986 20362 303308
2-[[4-(3-METHOXYPROPOXY)-3-METHYL-2-PYRIDYL]METHYLSULFONYL]-1H-BENZIMIDAZOLE 2807866 12982658 769008 1792018 527725 1487439 5833739 1902622 20941588 2857328 557730 4213195 1736647 2186882 4828934 171168832 1840230 802211 727495
5-METHYLNICOTINIC ACID METHYL ESTER 10982003 3907697 498378496 9499235 5348079 5245801 10546147 15353259 12617767 28389936 1257956 1633151 3386060 51974456 230083 6434311 4276681 1076171 140644
LINOLEOYL-EA 3046925312 533155264 414321824 148318304 3572945408 492577920 1043919296 8362703 4270079488 249071696 7602889728 2553750784 2303368704 3535109120 12438644736 1508380544 490099 1027332 459900
L-HISTIDYL-L-SERINE 1251 121356 1251 1251 245299 449696 1251 1251 139244 169893 85353 1251 2097001 1695125 74669 130422 10838 10450 7183
GAMMA-LINOLENOYL-EA 31904974 19764658 139204816 5353589 108006408 30560098 24493236 17402716 117886032 51094456 395230464 51365452 35368688 170687568 345739040 84897584 35066 124101 4253.35
L-VALYL-L-VALINE 138102944 3790099 80125880 115813768 17764740 140215856 27741108 56989260 35718684 329821408 99604456 96396560 31436538 230233104 26681098 142611808 70675 164943 77059
2-PIPERAZINOETHYL(2-PYRIDYLMETHYL)AMINE 36983276 21781878 62798336 22780808 3591700 5981344 54281532 164321504 49658932 48903116 32209032 88029144 4881572 1200861 10478894 1946630 498240 1993761 1292537
2-AMINO-5-OXOHEXANOIC ACID 470375 541550 181458 115584 204448 599730 839891 1997858 359745 1802707 1822394 2900935 734413 3741780 1279934 253388 6062 778017 393304
N-METHYL-L-ISOLEUCINE 4858704 78650648 3617282 11294236 2481298 26329638 17178476 124967088 6944075 611178 17191058 20546390 231984688 104477496 77812488 10231529 507796 4094159 52005
3-(2,5-DIMETHYLPYRROL-1-YL)-2-METHYL-BENZOIC ACID 1156468 3197084 6229083 3459592 4728250 535247 14584280 24000550 3836908 2585454 2737661 2657490 145330 220025 7494007 316863 4780 775 2478
(E,3S,5R)-7-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]-3,5-BIS(OXIDANYL)HEPT-6-ENOIC ACID 882796544 233766960 82969 1589046 6532 79135 576617920 992331520 21242 297416 6532 256794 41276 6532 102233 6532 6810 7729.4 6532
ISOQUINOLINE-3-CARBOXYLIC ACID 146431 41913 1503954 38925120 7861945 4929376 4166147 4023489 4051607 6628127 1050770 5356342 654649 3326547 2259545 21735664 41913 62793 4253.35
SOLASODINE 145158 8851 45213964 111710 80086 1068121 15097921 390226112 177758 7967032 912954 267396368 599517 1204533 653949 18155928 188718 163189 8851
PC 12:0_22:3 1255982 20923076 199977 22140366 261251 5888132 10393 371656 716147 2573280 292834752 99903 700557 182843584 483839 5354910 10393 48823 11813
(1S,5S)-6,8,9-TRIMETHYL-4-[(E)-PROP-1-ENYL]-3-OXABICYCLO[3.3.1]NON-6-ENE 2031629 1547164 5552766 85003056 17798830 18828768 24019160 23981898 27391050 7564467 4028499 21972184 8215671 307380 3687830 3286434 286481 727562 962350
(6-METHOXY-1,3-BENZOTHIAZOL-2-YL)AMINE 976820 186352 147166 88341 291115 483130 315514 6805 121495 202808 7283 6805 86115 462133 21219592 101878 6062 11681 4253.35
[4-(2-CYCLOHEXYLETHOXY)PHENYL]AMINE 55532380 78204664 3653554 4166421 2167051 6429744 3527644 10383171 4706529 8064087 1159884 5382736 5411872 4150026 580340288 3068368 5337993 769841 401239
GUINEENSINE 30158280 1001812 4647439 8921737 2480731 11014779 39494856 1157077376 3703515 826539904 18988498 46064248 4018901 37290596 38714940 135349632 78888 78267 6454
N-PHENETHYL-1H-INDOLE-2-CARBOXAMIDE 177889 5078 3309005 2870385 1487019 125428 2725646 15693124 48332132 12328829 1015379 361732 33162288 511295 864156 1015484 211316 392459 5078
CER 18:1;3O/16:0;(2OH) 37207 3727 833734 2102429 3302271 778413 491933 126121 459271 213664 304007 93902 3727 4429525 5569057 48690 9676 7729.4 3727
GLABRIDIN 1042215 1900267 8170496 8685139 1343583 11919325 87358 9557846 143157 13310505 15747306 20554126 580347 5971199 16951154 97713336 45784 61610 5355
VINCOSAMIDE 301317 235447 15276918 957835 3339 87380 4136288 3794907 17146040 11708773 3339 45778 3339 46223 50147 336847 22254 26312 3339
L-TRYPTOPHYL-L-ARGININE 2120838 133436 6588906 260834 5675900 3978692 186341 550698 8876897 5732888 2221840 3014678 3411442 52516272 11578889 4030945 18576 29707 7677
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)CHROMONE 352238 547651 525577 83969 495017 8378 30267 8378 29535 8378 216069 8378 59579 81279 400116 8378 6062 7729.4 4253.35
1-BUTYL-N-(2,6-DIMETHYLPHENYL)PIPERIDINE-2-CARBOXAMIDE 936246 642449 296074 825251 5571132 643299 1292760 2463699 1920410 1035838 3972036 1649333 3067834 1040120 5040032 1339004 546215 7729.4 836519
3-AMINO-4-METHOXY-N,N-DIMETHYL-BENZENESULFONAMIDE 316023 2200551 9197845 5175133 9083984 3907692 3005092 15379158 5489916 3952941 4506464 5600950 3253020 3270692 4851663 1802443 1323143 50272 285457
2-AMINO-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL 2656749 6296083 21839824 629365 22790860 6718885 17193520 11066051 22714448 10170812 12999726 2550564 18193254 8386495 23015502 6868206 19372904 19490010 179546
(1S,2S,8AR)-1-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL 71933 5615 69641 1016543 9648738 216286704 13139 5615 53186 10683 135282 5615 5615 5615 5615 184201 6062 7729.4 4253.35
7ALPHA,24S-DIHYDROXY-4-CHOLESTEN-3-ONE 22414842 11400412 48281936 11331871 2960497 8537084 1630272 13924621 10058533 12411044 28036560 146940320 9270976 69981776 10866310 13473962 119438 197966 71082
1,3,7,8-TETRAMETHYLXANTHINE 90616 90616 90616 90616 90616 90616 90616 90616 90616 90616 90616 90616 90616 90616 489992 90616 98079 397100 272655
[3-(1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]AMINE 1349258 536842 2730191 4582947 2289209 1462423 2405198 1331956992 2090066 3298696 1801414 1735355 12125677 2086825 731009 5622885 952800 10264514 255080
ARACHIDONOYL-EA 11299691 22367326 21583158 22528452 25291078 17656344 10002982 13307891 22013776 3387788 26994406 22028128 23764412 8753022 14785849 52498752 6062 150656 51111
ETHYL-ISOPROPYL-PHENYL-AMINE 17130466 82910 27414556 5911293 1037678 1204198 94097256 167856656 99892672 66445316 3433180 7277913 354484 82910 8122080 3037865 270013 295158 130030
PE 10:0_22:1 4010303 7498909 87259 87259 159423 87259 420884 115014 840110 812605 3058004 91219 1817211 2941130 87259 400320 126068 119893 127420
N-ACETYL-BETA-ALANINE 2610630 79987 1806646 449824 79987 79987 3102758 593958 8047548 1065314 19540796 4934748 2610432 10863097 3797359 6060986 159078 123289 4253.35
(9Z,12E)-15,16-DIHYDROXYOCTADECA-9,12-DIENOIC ACID 759840 152987 16027521 1080181 1264316 4463193 503815 3269140 6722827 14980559 582840 3994892 3007658 3430490 10335302 3827568 6062 14979 87478
2-(3,4-DIMETHOXYPHENYL)-5,6,7-TRIMETHOXY-4H-CHROMEN-4-ONE 6988511 3329359 11397321 782775 5426212 165971 1818131 722650 26857178 475796 5665807 2090678 243858 1050748 7587688 1221587 152072 7729.4 143070
3ALPHA,17ALPHA-DIHYDROXY-5BETA-PREGNAN-20-ONE 654209 150251 32665104 345726368 1043535 45418960 110970560 3862156 90725040 3425403 752790 1540575 803025 1702860 2181069 10236966 6062 7729.4 4253.35
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}BUTANOIC ACID 20425 20425 272622 20425 251910 211088 300781 20425 843305 534925 218425 525090 2445810 3308775 132003 144181 6062 7729.4 4253.35
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID 11931404 389408896 488315 27035 105423 90056 190665 402925 44343 289683 14713 47450 11419517 14713 13813020672 2622595 6062 7729.4 4253.35
HELIOTRINE 1889111 4789115 37545476 6487869 2768713 8422755 112023736 325091296 272381376 228792592 8942540 698325 3169295 2219890 4874590 7330853 93757 3231655 189393
2-AMINO-2-(2-CHLOROPHENYL)ACETIC ACID 19083912 15190786 12326 930 788 4970 33901 32634 788 788 788 31244 788 788 13697 788 8852 7729.4 788
2-[3-(2-QUINOLINYLMETHOXY)ANILINO]BENZOIC ACID 2533145 192935 12633426 3772536 1454923 282254 17130576 61061392 54865812 9516567 4864706 2504326 254535 127217 506670 147837 25480 7729.4 13135
4-AMINOBUTYL-(2-NITROPHENYL)AMINE 4473621 1781339 3223530 2405237 4594342 1164227 10171533 20570016 8115645 6365583 8663518 9064999 1927106 1699484 4554663 3236877 71442 170256 4253.35
METHYL (Z)-OCTADEC-12-ENOATE 16245436 1978030 304199 959266 518704 115365512 583773 5787335 746768 383253 2124834 6867124 12718725 1262527360 11143711 47200888 52562 43285 4248
2-ETHYL-3-METHYLPYRAZINE 13227802 5087144 66656552 65387100 58352184 38328476 124748840 155015424 114538992 61358300 97395904 119871904 11682194 11075296 37384144 60055308 120525 194176 14771
1-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 6511174 15552252 11645768 1426192 1493058 4661633 71838328 1842565 33728848 3425000 41508056 9249038 3441433 4284438 29482626 6426101 24346 20599 6515
N,2-DIMETHYL-N-PHENYL-BUTYRAMIDE 484922 328468 896735 2144623 533552 7000353 216486 2461581 526262 993922 90148 3057139 542740 974299 1020293 822173 365213 579744 68286
GLN GLN 1072793 121830 684389 14385 213666 1415780 14385 16326 57128 203664 160929 1682548 20410326 133598096 116364 137591 14385 94196 106344
N-[3-(DIMETHYLAMINO)PROPYL]PROPIONAMIDE 21936890 32012340 5411525 342874 3118648 7867964 15613225 30887126 5069525 2270052 8114822 8911562 1057370304 35173032 1956868 12186549 265376 219211 123467
3-[18-(3-KETO-3-METHOXY-PROPYL)-3,7,12,17-TETRAMETHYL-8,13-DIVINYL-22,23-DIHYDROPORPHIN-2-YL]PROPIONIC ACID METHYL ESTER 6627797 50389624 2055063 2103476 14081967 8620101 15939322 9218217 2180273 1516850 7571090 11197954 12690156 35548220 777802 33436368 379656 7729.4 265492
5-AMINOPENTAN-1-OL 690309 619917 1755158 1072864 1101860 2160605 495728 2340804 1888152 4665594 2202471 10314593 495728 8913755 5315795 7239981 1449128 1170560 495728
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL 55788696 9734150 1794547 1483236 31066592 26952496 110591168 103273128 14683374 3111484 46610944 136274704 18707352 3047686 14208766 4659874 4260 8946 4253.35
PC O-32:1 259017 13465370 115391 130845 1435851 5112 484212 5112 530933 51509 1723741 104484 4202170 4735887 893470 435890 8002 10635 5112
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 1865610 24655542 1519326 2172455 132002736 5268662 131658 15823022 8741295 6563543 80681144 2334120 126897936 2415226 34656940 6788921 131658 145007 4253.35
XANTHINE 94930312 27926500 63007 16226336 1577314 205001072 102417 144760976 3622044 166769808 448189 473191744 17953766 9548716 2605781 261239920 5347 7729.4 4253.35
L-LEUCYL-L-THREONINE 4502280 4683473 14028522 12887959 2039321 14290367 6224276 11433654 1970422 83968528 30442964 32858350 15971407 106754416 3141955 53517796 79665 27318 21123
4-[[4-(DIETHYLAMINO)BENZYLIDENE]AMINO]BENZOIC ACID 729805 4996378 28116828 4806717 778052 287939 173678528 267442272 249883504 164872432 1561240 1055414 1011481 1895415 34323044 1740006 102560 333817 324873
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE 214711 14762 17618212 14762 610421 14762 14299286 14762 4297659 183889 1013311 14762 38906 14762 14762 14762 6062 7729.4 4253.35
2-AMINOETHYL-[2-[2-[2-(2-AMINOETHYLAMINO)ETHYLAMINO]ETHYLAMINO]ETHYL]AMINE 13335662 18774694 4072563 443459 3384678 14091787 2417114 2680613 5880642 626409 22818550 4632831 148017744 857016704 31198792 703615 132794 74697 39455
NAGLY 13:1/24:4 7229954 13216714 8905417 3106050 12555483 44321972 4717529 69081760 1977385 2433635 38916548 397946 3005447 2825529 21481746 1897834 7000 13371 4253.35
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE 23420236 346002 23989152 70923080 5506629 2739515 9751272 132041608 1135491 331500576 7339587 27543728 2033786 8927034 16869500 65418312 175164 261823 237564
(2-METHYLBENZIMIDAZOL-1-YL)AMINE 19394 113812 87888 81344 17232798 2991304 2405827 127976 47248 1827797 90032 75290 251581 193352 59911 1238994 30545 44817 19394
(10S,13S)-10-ISOPROPYL-9-METHYL-13-METHYLOL-3,9,12-TRIAZATRICYCLO[6.6.1.04,15]PENTADECA-1,4(15),5,7-TETRAEN-11-ONE 231166 212535 1569698 224115 1278407 168755 18071074 8988973 2666330 1348684 198794 508122 7930 7930 207212 531591 6062 7930 4253.35
9-OXOODE 12610838 12376825 34127680 19656810 10623809 18011502 5705285 12269543 7038003 17508010 11428745 6110410 8610519 12822453 19402410 19139958 72849 469910 163239
ETHYL (9Z)-OCTADEC-9-ENOATE 360767 1703695 508758 8177 1514560 277411 228256 161349 585340 128199 381379 688826 7326733 21032676 1822943 2016236 2367 7729.4 4253.35
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER 718341 1659030 7808496 20447969280 2797198 49686664 2654276 31816674 24603364 9096980480 13036921 1947092 1187890 4302966 4237884 386946464 9748 346234 459934
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE 362477344 65333336 130940 42475 144320 9967 62903628 2784518 167887 459580 48312 37154 660562 46114 178080 51101 9967 82375 4253.35
L-TRYPTOPHYL-L-VALINE 16751755 62132 22378050 8718851 207330 2408353 62288464 142981024 7666096 16596975 7105868 1436374 582825 21032180 2335586 3763913 11989 10840 6144
NAGLYSER 15:0/17:0 39335368 18893312 7713 316532 7713 100806328 7713 28583964 7713 9313445 7713 77356216 3462324 72186488 7713 33816752 7713 13740 14977
PYRIDOXINE 56779588 4222217 702639744 812174784 2923665 6097023 13674591 9255540 36423892 175100736 9152835 6544310 40954068 1484831 11377223 10703697 354259 241830 29188
(2R,3R,4S,5S,6R)-2-[3-(2-HYDROXYETHYL)-4-METHYLOL-HEX-5-ENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 18749188 5060922 20352344 12968699 10415068 5885 3679777 102544 5627829 3854972 34243120 3343614 4088838 2888171 8709864 4600502 7571 7729.4 5885
L-HISTIDYLGLYCINE 16576 1069680 393732 17267 3418110 4948078 718667 537063 867193 420626 1237939 1457616 51843796 9217728 1235536 950322 10722 10125 29234
(1S)-1,5-ANHYDRO-2-O-(ALPHA-L-RHAMNOPYRANOSYL)-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL]-D-GLUCITOL 29402422 5126648 4797627 4396 13161376 79224 14793133 4396 567569 37338 32332490 4396 4067598 3551929 18121 26284 6062 7729.4 6153
6-HYDROXYLUTEOLIN 5,6,7,4'-TETRAMETHYL ETHER 11011451 7408820 54218036 202175 2865988 4732172 3352902 359432 68844624 1265817 10869310 115429 292563 1624331 45390140 1708530 174386 142442 37173
L-TRYPTOPHYL-L-LEUCINE 625764 27771346 1819104 29575732 8181795 828663680 543047 136520192 6255961 9200351 12725993 82116704 3855185 66734640 2576794 4481025 9957 9561 4253.35
PC O-38:6 12336 5126057 137417 545959 335435 88882 12336 12336 193375 348205 1326623 161237 12336 6385090 12336 354228 12336 29859 18258
4-AMINO-N-(2,4-DIFLUOROPHENYL)BENZENESULFONAMIDE 41039 98080632 41039 84016 41039 41039 174748 952267 107125 41039 41039 41039 245599 41039 287207680 991584 6062 7729.4 4253.35
(2S)-2-[[(2R)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID 19999012 70182 22353162 8718851 207330 2408353 36228216 67884624 942245 2135722 247845 225155 814559 4457966 221341 381960 22666 10648 6144
4-[(1E)-3-HYDROXYPROP-1-EN-1-YL]-2,6-DIMETHOXYPHENOL 929881 131795 8194196 686327 4884516 549486 2373809 1287947 4594574 998590 1011917 248980 332004 407752 1856635 522202 36264 142952 6426
ACETIC ACID [5-(7-KETO-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTYL] ESTER 559286272 110793416 1164367104 771892032 267403296 730722560 439037984 519508032 277754240 125802544 221825536 406541408 492861952 23359618 132903472 243430336 6062 26836 4253.35
(2-{[(2R)-2,3-BIS[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 1468983 507960 1792906 243430 2851994 521286 1526696 8508 351978 51402 3199147 677258 2903263 3701124 78286 1029106 8508 9419 15057
CAR(10:0) 79501680 20579626 16282476 5802432 12809255 55497064 659970816 125600952 311367488 38336480 476368160 50170996 74371216 48856 433994784 91783 23367 20285 14307
4-AMINOBUTYRIC ACID ETHYL ESTER 307120384 291777632 4702329 7236690 7318881 6116017152 966128 18983467008 8587479 16464102400 20974672 8082770944 241838048 8513818624 11767689 501189952 2329277 582790 131180
PELLITORINE 334059 181668 221439 5576982 126544 191853 3458088 20151800 327458 2092434432 730442 15748426 132452 13175985 2519932 27991758 80961 176297 26012
L-SERYL-L-TYROSINE 504118 1692342 2795764 9695 2796886 6713927 1561273 902798 2302211 1467734 936021 2277973 1398387 9816825 1105323 817903 193092 95517 9695
1-ISOBUTYL-5-METHYL-PYRIMIDINE-2,4-QUINONE 7794730 5016407 5835336 87949 640339 26140796 752851 106854704 5044903 127532016 4626234 157668752 2692707 3811350 1875949 1361482 241848 231485 310496
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 19512410 8078116 4077449 7438586 3803858 8894778 3348968 16891020 4850821 9763569 431712 800961 8000901 5188862 3204543 9787458 62118 63039 1169908
L-LEUCYL-L-VALINE 145049024 27189886 202241776 409874432 38969340 323228704 37041600 180320176 97473360 1256130304 230912304 241723184 115113848 1007841152 62265300 483420000 95884 73087 76440
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID 1284289280 434103904 665964032 27606326 1083091968 1119551 1932149760 101139 1079849984 17638744 402551232 2781172 1147924736 2104383 140022848 1195389 16780 25320 4253.35
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE 54675034112 29314338816 7052006 5448527 1021284 612174 3240745 4933391 2599564 2330801 15760812032 39591497728 2684088576 43953360 2504068 1419879 116265 164199 1794368
2-[(1-OXO-2-PHENOXYETHYL)AMINO]-3-PHENYLPROPANOIC ACID 2174942 71885 1175651 4636629 71239 68704 456960 26016222 1027409 1605232 22481610 36962280 1010252 322494 66533 6950781 6062 7729.4 4253.35
6-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)BENZO[B][1,4]BENZOTHIAZEPINE 6190 3413698 773319 8999436 6190 68562 6190 76353 6190 6190 36725 6190 29517 6190 26160624 46360300 6062 7729.4 4253.35
PC 14:1_21:2 3999 1770523 3999 63564 3999 3999 3999 3999 73497 3999 5209044 4894 3999 1179841 3999 60883 19087 3999 7404
BENZHYDRYLAMINE 3778830336 7376857600 543046 78100 1170753 78100 204543 78100 259573 797474 1745328 78100 1512722 1339118 1252099 181835 94501 140807 78100
1-(2-HYDROXYETHYL)-3-(2-METHOXYPHENYL)UREA 245390 133503 3014167 80813 2572950 1337470 12738587 8312609 5331208 4457511 1487833 1035687 401093 2090549 573372 317246 99943 23665 4253.35
4-(4-AMINOPHENYL)MORPHOLIN-3-ONE 4367332 929846 18124586 23568000 7327330 14908048 20496924 72242880 43200720 41592736 20633786 46014768 4384803 3301748 11995475 33356366 10648 197983 16040
3-METHYL-7-PROPYL-XANTHINE 28906360 65939848 57597496 19146338 397713952 14446461 53610360 86112480 124196648 282319040 99313336 56517620 80161712 118570336 221525440 280491264 2393470 4509754 62487
[4-METHYL-5-(1-METHYLIMIDAZOL-2-YL)THIAZOL-2-YL]AMINE 111393 1029 294155 1029 1029 1029 3597313 4984141 6871051 2528648 277055 84431 1029 33402 66205 35179 1029 10498 4373
(2S)-2-{[(2S)-2-AZANIUMYL-3-PHENYLPROPANOYL]AMINO}PROPANOATE 3017600 2136122 1845216 1541771 1867806 3098799 2077589 4411901 4337287 5714670 3241605 2857803 9503904 34177148 2194821 5496268 31586 152579 216958
PC O-34:3 8852 68760536 235134 116452 8852 73153 86681 110116 700556 2183682 10127647 96176 817598 39596372 60884 2105366 8852 21194 4253.35
(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONE 1042215 1900267 8170496 15831676 1343583 16603320 6484959 104405616 24665482 790268416 20036146 153009856 580347 35001724 16951154 328883808 34937 61610 10625
BENZOIC ACID (1-LAMBDA1-OXIDANYL-2,2,6,6-TETRAMETHYL-4-PIPERIDYL) ESTER 66674 808314 655389 11408777 9976662 4368596 913401 3389275 4634800 6430485 4439683 10442146 858924 1888112 3836353 1568534 73926 66674 236125
3,6,9,12,15-PENTAOXATRICOSAN-1-OL 87726712 137478160 20069318 22061246 3860978 7322683 2122117 5306954 1135250 3837449 574834 1291365 15918256 3858351 10801868 134849856 2263776 520469 1760162
ENANTHIC ACID [(8R,9S,10R,13S,14S,17S)-3,6-DIKETO-10,13-DIMETHYL-2,7,8,9,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTER 2784092 15877290 7602992 11857002 10260236 8884749 29093184 9963994 12452621 8988480 20725116 16443570 6011694 1764936 7023778 5059984 15986 19212 4253.35
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 1111071872 473067648 405989760 66548508 97980208 183064224 86234128 192598000 472774720 106146784 15700576 286270112 25983708 92304 177849264 5811 10586 10722 14526
1,7-DIOXACYCLOHEPTADECAN-8-ONE 200464 4449641 16642844 8260447 90125776 13408825 5484766 3668389 28830820 52202764 54669616 77404584 3894054 837920 17916564 45946640 56631 283456 101145
(8S,10R,13R,17R)-17-[(E,1R)-4-ETHYL-1,5-DIMETHYL-HEX-2-ENYL]-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 45108568 24423482 25202340 38066564 36811272 15505970 36451456 95327280 19400482 29127670 145865440 64753504 6359658 12826890 75772912 37891176 74181 321434 12311
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID 1050170 1237480 636621 10398400 3921002 3570665 4509594 4107025 8661808 4131285 24706232 2627149 759747 3691277 11140459 1460566 142965 45211 188724
(7S,9R)-9-METHYL-14-METHYLENE-5,5-DIMETHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECAN-7-OL 4805067 2905652 4661163 9819712 2424527 6321887 1156682 8627391 1263876 3141131 10606947 13976559 1621092 4008415 2944910 6975646 103621 296229 218346
1-(9Z-HEPTADECENOYL)-2-(9Z-OCTADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE 1015949 4592951 98180 66384 110199 7104459 193059 11509 878220 406136 57074284 11509 429334 11086224 71747 286168 12100 11509 13684
SCHAFTOSIDE 29402422 5126648 12751283 8849 277944 42097 7553171 3955 3483720 37338 1296874 3955 4067598 3551929 1671336 3955 6062 7729.4 3955
(2S,3S,4AS)-2,3,7-TRIHYDROXY-9-METHOXY-4A-METHYL-3,4-DIHYDRO-2H-BENZO[C]CHROMEN-6-ONE 4729410 14607918 472001 2211720 13802039 15795566 264600 62871312 307266 96979 191360 195578304 11799274 88776640 286587 61729584 55956 92548 52601
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE 1026854592 947613824 4170 106595 4170 22090 130178536 792335808 40612 189228 531262 4170 61219 4170 4170 4170 6869 4170 4253.35
(2-AMINO-4-NITRO-PHENYL)-METHYL-AMINE 11394144 7932744 5765770 7690466 5062803 3599658 237074 743438 8599254 302189 2848703 64302756 4766398 2341658 1958535 1313326 183213 153240 46293
2-ACETAMIDO-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-ALPHA-D-GLUCOPYRANOSE 5729487 2288490 3812735 2919183 143030 5649081 16632 25609572 2638638 5970796 313798 9061657 807109 417988 1061663 6916183 26360 16632 4253.35
1-DIBUTYLPHOSPHORYLBUTANE 1092033 5067739 3632984 1416357 2466468 3131597 11623356 1974265 2115664 8836699 8013952 1809673 5164964 4332267 1023082 2447864 7881646 5518280 8515781
1-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE 2280303 65890 3528669 251489 272440 173223 9092328 13282050 28561262 16546168 972649 2147874 640737 889669 194631 2635469 125232 65890 4253.35
(2R,3R)-5-[(1E,3E)-HEPTA-1,3-DIENYL]-2,3-DIHYDROXY-6-METHYLOL-CYCLOHEXANONE 545458 1082457 1241349 11638059 1792452 2026575 19994862 7349645 1273197 13031396 552844 24500128 911437 492306 13166335 2889597 121366 631196 87517
2-(4-AMINOPIPERIDINO)-N-METHYL-ACETAMIDE 548608 219343 943974 1136763 1040200 893502 856455 919790 1282090 553351 898687 2384074 131587 89948 3028112 4083174 88401 16410 7500
8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLIC ACID METHYL ESTER 1491687 3613 46898596 4499562 3337680 666595 247248464 331125120 631051072 517643680 626281 1151346 4289132 151606 517362 1198105 46382 401989 3613
(8-BUTYL-12,12-DIMETHYL-11-THIA-4,5,7-TRIAZATRICYCLO[7.4.0.02,6]TRIDECA-1(9),2,5,7-TETRAEN-3-YL)AMINE 214621 123026 585269 8247 959384 132762 2404033 994998 424487 295782 1554851 75885 1008124 134137 8296655 371506 8247 12932 4253.35
(5Z,8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-5,8,11-TRIENOIC ACID METHYL ESTER 1769090 923427 15913891 66327944 295194 7280461 11711816 7028771 15475138 9211949 360793 1316284 323786 12481433 1051111 8570342 11978 29089 4514
ILE GLY ILE 2459868 164284 464572 6082412 2174563 3501429 5141250 1463773 2928503 1400501 1570101 4820777 11804115 17324262 3880277 3126533 125629 76047 74869
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] ESTER 6916814 311504 4423896 30637656 11361870 11136994 10397629 2315803 10301330 11378818 2294682 3866682 2817281 391784736 16362365 17669674 3911 10365 4253.35
AZITHROMYCIN 7455476 120889 3561891 2514497 573944 1888465 4651526 15656078 5780045 2262614 22583810 10583767 2806127 671026 1204340 3656810 214565 120889 4253.35
N-(3-ETHOXYPROPYL)-2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRAMIDE 142219856 73533936 449667296 4294976 20983734 74683912 88304912 20085614 9551974 11087186 59619996 9242169 47877108 36231964 49385224 10125588 191863 75231 60486
14-HYDROXY-5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID 115430 169881 336916 3677938 301995 1442504 6796404 7550773 4165195 3125196 284298 2700479 6879 178457 379353 3006705 6879 9897 7835
1-(4-METHOXYPHENYL)PIPERAZINE 198816 145184 904249 448046 74937 156057 6298468 10144333 1373482 2186309 384702 2938974 74937 2881906 1426828 2544739 132475 171928 74937
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE 19615152 298955424 228864496 221547648 10113854 6145838 12054334 7606758 89903136 161844064 8257603 35920248 5735815 8205577 11871099 44978900 304511 136259 54448
1-AMINO-2-PHENYL-CYCLOPROPANECARBOXYLIC ACID 20903438 7496161 6229171 676066 9450844 14017786 12208274 1147378 3107092 1464724 39052108 32290426 4490139 6655345 7161132 2888433 203508 261689 139343
(1R,3R,3AS,4S,6Z,7R,9AR,10AR)-1-(HYDROXYMETHYL)-4,9A-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,3A,4,5,7,8,9,9A,10,10A-DODECAHYDRODICYCLOPENTA[A,D]CYCLOOCTENE-3,4-DIOL 14279521 8417493 23149722 21166546 20946616 16726453 12512149 10620724 8486389 2979935 177910848 135758624 8236976 5247371 14411213 9636082 59924 136547 87975
[4-[4-(4-METHYLPIPERAZINO)PIPERIDINO]PHENYL]AMINE 420865 347219 3811290 5878059 3794324 1462144 864874 39853980 4410243 3080464 7870626 1989076 952395 220695 735632 589001 53507 40798 20693
SERINE 189390 95369 453697 189225 11488405 325408 470192 30830 593310 579875 22536 1311477 110309 2302355 1248075 16558 6062 689 710
2-AMINO-4-(3,4-DIMETHOXYPHENYL)-5-KETO-7,7-DIMETHYL-6,8-DIHYDRO-4H-CHROMENE-3-CARBONITRILE 95505 73154 1940090 63134 275790 300622 22094712 32079718 2032887 797354 198666 242026 693790 1498761 134399 412002 10804 10737 4625
L-PROLYL-L-METHIONINE 23700746 6952225 18763340 399676 10654218 17088158 3164413 2458971 39612548 15667326 19660718 17436270 22871416 25883922 7945020 37293364 73760 108972 143557
3-(PIPERIDIN-2-YL)PYRIDINE 24778570 10563344 25858572 24344626 29932612 44633208 36119024 45348880 41042372 27117412 23103416 27407378 17046352 13557490 26003896 35250052 42707 58545 60202
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID 1374531 875366 1864769 2572936 1723454 1059345 7888727 11170542 915135 7411819 834300 1606679 1591540 39358740 1616798 3626097 79496 86847 75491
BETONICINE 11069610 509670 51907268 1172897 15281386 197444416 6757434 227602 258784160 138520384 3691472 13209213 13734221 5349675 95811864 563758 45340 53105 113913
2-(2-ISOPROPYL-5-METHYL-PHENOXY)ACETIC ACID 5182539 3044544 7065339 1744848 2868746 2924084 8267866 10239875 17348266 15073845 13546879 24276920 2007937 1860700 269203 672563 97195 319018 106150
PYRIDINE-2,4-DICARBOXYLIC ACID DIETHYL ESTER 40902316 1296014 479070 265876 1577176 14164 4017821 5121436 1083284 905247 3121680 5084821 14164 14164 183764 858440 14164 34961 4253.35
PYRIDINE-3,4-DICARBOXYLIC ACID 2148557 197918 175574720 109202680 197918 95124920 34063800 1496559360 322239104 560638784 130049328 220414640 14585386 126654936 113895128 235967376 511948 197918 1595219
PC 15:0_20:3 4894 1770523 56121 63564 4894 4894 4894 124825 73497 4894 9910921 4894 4894 1797631 4894 18925 6371 7061 7404
N-ACETYLSEROTONIN 5077428 113962 2812330 28796 59734 28796 1657432 98095 1728037 354031 93864 28796 62836 28796 28796 100958 6062 7729.4 4253.35
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID 133657 26963 262752 1052 989000 196448 399512 1052 227194 555890 143406 205286 832042 679025 13749 23416 8463 7729.4 4253.35
1-METHYLXANTHINE 301899488 330124096 6555595 10670483 22638888 54644788 239696784 441654560 296496448 361700224 2152805 125019880 6325373 31621732 1071241600 104023288 91431 119844 4253.35
FAPY-ADENINE 1982476 21914 1985467 72656 1401060 21914 3039473 108424 5858465 24603 9016267 236571 2338497 72129 4136644 126024 65117 69256 26329
1-ACETYL-10A,12A-DIMETHYL-4,4A,4B,5,6,10B,11,12-OCTAHYDRO-1H-NAPHTH[2,1-F]ISOCHROMENE-3,8-QUINONE 9243 9243 9243 9243 1283121 666972 9243 121074 9243 96021 9243 9243 9243 9243 9243 37986 6062 7729.4 4253.35
PRAZEPAM 2398065 35151996 67449960 58108536 27258714 3023074 1027376 8344739 14195871 11850463 33227616 8383068 2676755 5994983 306944736 12259050 6062 6036 4253.35
1-(2,3-DIMETHYLPHENYL)-2-(ETHYLAMINO)PROPAN-1-ONE 7886069 130939 82629 763327 7255746 6862826 490779 2784755 711533 1414658 74899 4111059 1957258 1626507 1742643 1422611 96794 42642 17291
PIPERINE 47608180 5402340 988173632 1147381888 66705404 175877776 487471168 1378975488 788755776 38646972416 758037824 2074464384 50564468 2138535040 464214624 9621413888 493215 227552 273596
(1R,4AR,7S)-1,4A,7-TRIMETHYL-7-VINYL-3,4,4B,5,6,8,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 5010284 3830122 86794128 449397920 8740529 27507906 2011867 32974092 3341744 65061640 7418148 15067155 6442402 11531685 6416415 19973000 535226 476561 232062
3-(PYRROLIDIN-2-YL)PYRIDINE 1491687 93069 23762192 7595825 2044121 2101537 42293448 97529896 631839232 17684436 2275061 9926275 2326966 1511892 303851 5383603 108741 329892 81520
VANCOMYCIN 884789 71786 1611337 137207 1613800 1077639 505548 531222 200630 173384 74860 1407442 392268 1108310 1578950 1622433 15666 14107 4326
2-(1,3-BENZOXAZOL-2-YLTHIO)ACETIC ACID 4893 176697 4893 4893 16765875 26402818 62733 112514 4893 4893 4893 4893 4893 4893 372625 87485 6518 7729.4 4893
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 10834699 35575128 1532712 3095223 13357492 183011 621591 112782 4380495 11123497 67807920 7549570 24478774 67825336 4704842 10260123 56000 200869 59336
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE 3849944 1290272 114383104 385339488 47643152 56701864 67130968 170368816 847642880 3102627072 58772524 57496228 78761216 52613804 90191032 78699192 105327 9641826 54480
N-(4-PIPERIDYL)METHANESULFONAMIDE 107410 288405 78887 725006 165619 4085484 13974 4963894 13974 8799467 34783 13974 13974 13974 13974 2960511 6062 13974 4253.35
PHE GLY GLY 127662 229345 479357 595045 549149 3413366 353911 4828005 1114943 895165 646949 1090565 2210182 1405631 338677 3942944 18059 15372 10847
N-BENZHYDRYLMETHANESULFONAMIDE 106249120 11206235 2144168 3086184 1615757 3476759 2694559 5166827 267015 977620 2980030 12355125 19830 119425 828259 3587708 26272 21198 19830
DIHYDROTHYMINE 39752584 58051020 105968576 4458730 14947286 4619729 6718731 5336014 25128626 6814040 63398732 3563324 17824754 4973993 10131413 15890456 57976 268559 114787
SM(D18:1/18:1) 10240150 846138 8144 8144 2468984 131041 10475896 97672 8144 141541 211347 8144 14362113 2336374 70183 58127 8144 8855 30649
(1S,8S,13R)-2-OXA-9-AZATETRACYCLO[6.5.1.01,5.09,13]TETRADECA-4,6-DIEN-3-ONE 1751308 188712 1692819 3002560 1917045 1564141 8821121 20152652 3250352 753367 870098 162601 312653 69811 697297 3240594 9872 25487 25276
2-SULFANYLBENZOIC ACID 91175 255927 3578415 2714 10137006 56502740 11272123 10671012 11991797 12956467 2714 2714 2714 39032 2714 2714 6062 7729.4 2714
1-(3-CHLOROPHENYL)-3-PHENETHYL-UREA 45849 45849 2405364 6672533 875386 508469 7096292 19145180 6339371 3826534 2149484 2204049 646916 45849 581286 1772446 67015 107123 104601
PSYCHOTRINE 3361234 95981 3743302 135298 128975 1064071 17281072 17052006 2771285 3365625 6255054 1845930 37252 881515 7233833 1640534 37252 7729.4 4253.35
N-METHYLTRYPTAMINE 105470 159325 4205224 708536 6127567 453000 723552 358858 2824064 3226599 332979 6441198 105470 105470 541123 3033724 114806 105470 4253.35
1-(4-PIPERIDYL)ETHANOL 1256547 3815911 30559224 4969482 5738912 2923275 303320 11687945 8572481 8146145 51799720 6052029 3841961 2035881 52853184 11923772 272631 85980 558411
(5-METHYL-2-PYRROL-1-YL-PHENYL)AMINE 246203 58641 2085760 1216129 512497 196721 51537228 3802830 25994146 5538771 1395171 603231 41068 53731 983924 983698 52789 7729.4 4253.35
ISOPROPALIN 683371 242567 2463515 1446601 560475 582749 3880767 6721277 3745364 1416346 1348533 757520 115457 141511 556611 1211022 15515 7729.4 15326
(2-AMINOETHOXY)[(2R)-2,3-BIS(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 1466292 7368 26393 86391 1111835 81565 114838 93903 149069 843081 2922777 66997 60776 2865599 51482 2171685 7368 9372 12055
1-(2-ETHYL-2-METHYL-TETRAHYDROPYRAN-4-YL)HEXAN-1-ONE 35399896 881942 1648668 817417 485994 1119995 717267 1104202 852232 2471598 275393 109278 2488592 606420 134597 741626 32739 688763 1345176
(2E,4E,6E,8E)-10-{[(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-YL]OXY}-10-OXODECA-2,4,6,8-TETRAENOIC ACID 52448380 15705997 82806792 48986236 91115296 54553444 202051168 266501648 62835076 83270184 73029760 41254840 338690624 113803648 100782736 151938960 13159 95183 9877
N-(2,6-DIMETHYLPHENYL)-2-(2-OXOPYRROLIDIN-1-YL)ETHANIMIDIC ACID 1494158 665150 124676720 9560576 65146460 24418634 38588364 6118145 42941900 4992210 18180528 9382652 16444563 597332 58723680 63500468 199073 121818 166154
2-PYRROLIDINO-1-(2-THIENYL)BUTAN-1-ONE 611885 85544 7331 54773 606055 369952 1910218 6944005 67098 713410 7331 462904 81334 7331 324591 328625 55825 197005 7331
3-(5-{[(3Z)-2-HYDROXY-3H-INDOL-3-YLIDENE]METHYL}-2,4-DIMETHYL-1H-PYRROL-3-YL)PROPANOIC ACID 10353 85615 10353 9861818 10353 9649215 10353 6262586 10353 222449 77675 10353 182537 141869 96636 1709824 44145 10353 13901
VAL PRO LEU 118403 6988 126658 7365 57087 36385 6988 25776 209605 1652947 2214091 61036 1564526 17539284 60819 287460 6988 7729.4 4253.35
[2-(3-PYRIDYLMETHOXY)PHENYL]AMINE 99954 187057 30057906 189832 2980026 268234 323999 14384 184729 49788 14384 14384 380502 14384 2483621 14384 6062 7729.4 4253.35
2-[4-(METHYLAMINO)PHENYL]ACETIC ACID 2180151 2142360 872685 43797804 1183120 495591 1589730 44727132 22465936 968160 2541445 2894199 2072867 52547668 1846551 474120 28919 299930 434849
1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUM 171622 6076 721061 8325066 154581 5494924 6076 26740700 130063 1916124 278805 392548 174485 3093032 112416 866081 6076 7865 4253.35
N-[(E)-[(2E,4E,7E)-UNDECA-2,4,7-TRIENYLIDENE]AMINO]NITROUS AMIDE 9713092 392981120 1255264 2414949 48341732 101992040 2217450 7798675 4486389 11410551 23390780 2792333312 42547 1007680320 587785 21868968 396304 106987 75696
1-BENZYL-4-(3-ETHOXY-4-METHOXY-BENZYL)PIPERAZINE 7922 109342 7922 7922 7922 7922 7922 7922 7922 74835 7922 7922 7922 7922 7922 7922 6062 7729.4 4253.35
1,1-DIMETHYLPIPERIDINIUM 34867 34867 2647976 34867 34867 60429 4348412 8462596 48914324 42902376 705600 34867 143465 34867 34867 620656 71556 183452 34867
1-PIPERIDIN-4-YLPIPERIDIN-3-OL 2801451 12426939 721415 428963 3067811 1586234 1605087 529668 525647 2932553 1068196 1488858 5887874 10963891 6957077 2697896 339263 450729 367197
DAIMURON 7367 165502 1443407 22284 128162 2292759 143558 1721591 153169 2230079 108560 119384 7367 3319064 1070885 121642 10941 10543 19679
1,7-DIMETHYLURIC ACID 18431988 52695816 9761381 9274596 534047 534047 14006896 21404558 14637767 5039313 534047 2228529 534047 534047 22184934 534047 6062 7729.4 4253.35
APHIDICOLIN 3088616 55432216 6335327 13721669 3896165 20058466 2093354 14929566 4658548 144730 2202469 5999815 28256716 2388481 10811746 7805396 6062 7729.4 624886
PROPAN-2-YL (Z)-7-[(1R,2R,3R)-3-OXIDANYL-5-OXIDANYLIDENE-2-[(E,3S)-3-OXIDANYLOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOATE 629689 1459988 33386734 360894944 2600612 54230436 136930416 9026971 98602808 4947853 23337008 4708954 524409 805342 930502 5226137 9445 7729.4 4253.35
8-ACETYL-6,7-DIMETHOXY-COUMARIN 28871916 13481005 2040657 4857821 14742022 601543 6367371 238613 1219749 203183 122152 135954 1143028 2307128 3220895 10215567 61633 10697 27203
L-LYSYL-L-ARGININE 188553472 12211727 752578 61618 262851024 141061 198501184 135954 460955584 1022318 524627776 1269742 631350208 144745568 395601440 2487352 34707 92773 151107
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE 141844 123438 91510848 1134586 25286804 94327 37194852 4447716 100264176 19921730 62708548 609533 13906160 11726062 49690972 29002758 6062 13965 14386
(1R)-1-[(2S,4AR,4BS,6S,8R,8AS)-6-HYDROXY-2,4B,8-TRIMETHYL-8-METHYLOL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-2-YL]ETHANE-1,2-DIOL 6909242 13824369 4896315 137895 33215130 32973472 124065 28060500 64489416 5591872 487565 4593780 30730604 41668624 86229184 685996 57112 304372 31313
PI-CER 34:0;3O 4382885 1675082 276966 21633 1626695 71777 2525363 113229 335055 616798 5543 193910 712142 5543 49489 631052 6062 5543 10819
(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID 16683 12284 18406820 265055232 312390 53883968 49775908 821916 118214040 1142780 359642 431530 14496 58185 197216 611085 12692 9989 4253.35
L-LEUCYL-L-METHIONINE 154056928 128716856 145275584 249209 204691040 363782 898982 398865 928684 778711 643292 734483 132743912 4055400 446386 537308 124401 244100 25261
(2S)-5-GUANIDINO-2-(METHYLAMINO)VALERIC ACID 51753956 679007 1542131 905931 2719595 13099295 66082136 6979385 37075488 133326520 75443464 3590204 94050880 317096320 142662672 10517860 3871059 283527 704107
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID 71924152 25464172 13383893 103536080 94860680 136131984 40845788 74247368 128070600 19795530 81426712 101954120 122010464 296378624 108090152 65781424 900543 1118742 148646
1-(2-HYDROXYETHYL)-3-METHYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE 10600484 199054 17046786 18244546 8607781 15313247 79960712 105284904 13414832 7686470 22644014 84347016 4233534 10576994 2622038 110572680 26924 32764 20465
2-HYDROXY-3-(1H-INDOL-3-YL)BUTYRIC ACID 3077619 646347 3505473 6842902 6317225 18084592 19391342 10835939 11291372 1126289 7370414 6418395 862017 648698 2124433 2601016 10008 34153 10883
5BETA-DIHYDROTESTOSTERONE 800980 926497 1754447 4324868 682254 8701887 1315268 179068720 411135 3320965 6426005 2339575 501190 9529354 1457090 1857538 7462 6573 4253.35
(Z)-7-[(1R,3R,5S)-3,5-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOIC ACID GLYCERYL ESTER 3409933 26083914 2778950 4195581 12977519 12220856 37819408 7109608 9877324 9368085 9412464 10938897 7292947 702857 5454830 3351659 7587 53157 7565
ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTER 2626061 560240 57162044 2439019 174064 3210207 2971560 645045 55606904 1277575 1686107 150441 185315600 71252 204676 768116 56730 101840 71864
4-AMINO-1-[(2R,3R,4R,5R)-3-FLUORO-4-HYDROXY-3-METHYL-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE 3824172 2138632 3695865 3646138 2505367 32228544 6108759 5697773 544178 3862411 12940828 192133 1066045 3283928 791651 5444503 25157 182116 5172
L-PHENYLALANYL-L-THREONINE 3161385 1127436 5736870 1464485 2538430 3942865 18780796 29668570 6995167 3942535 1007258 1475350 10461005 4039869 616112 3542086 267153 159982 50209
3,3-DIETHYL-1H-PYRIDINE-2,4-DIONE 1143479 824514 2050269 1462992 2874978 2658340 3532146 1550356 14012546 14597881 1411463 2762152 3253020 1195374 1447988 2500596 2094766 235309 4253.35
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-4-ONE 7670897 90738 3999831 10830435 1718106752 11681270784 162877168 700125 48773 48773 48773 4220075 41747324 48773 48773 48773 229339 197533 48773
(E)-5-(2,3-DIMETHYL-3-TRICYCLO[2.2.1.02,6]HEPTANYL)-2-METHYL-PENT-2-ENOIC ACID 143923 1198418 5422090 38780752 2870206 5553738 6004644 5674246 6202627 2871047 1181617 3206076 4117225 3559484 5397722 1904901 671731 1717715 808997
(2S)-2-AMINO-2-(1-NAPHTHYL)PROPIONIC ACID 10034764 7207826 94795 173816 30604 30604 583520 1380931 1422034 1570081 68905 86259 66903 30604 229932 455928 30604 7729.4 4253.35
3-[(1E,3E)-3,5-DIMETHYLHEPTA-1,3-DIENYL]-5,6-DIHYDROXY-7-KETO-6-METHYL-2-PYRINDAN-5-CARBOXYLIC ACID METHYL ESTER 70491 89051 4969471 2231225 331260 1133827 22609748 5292065 26505188 275033600 1047986 70491 70491 11862272 129523 381029 70491 119701 4253.35
(1S,2R,9S,10R,13R,14S,17S,18S)-2,17,18-TRIMETHYL-6,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4(8),5-DIENE-9,17-DIOL 70476784 136640992 467251 55984 1439141 731110 5437081 4517366 889161 382501 881726 2081315 127850 9055026 43022 145257 60611 7729.4 4253.35
L-PROLYL-L-ISOLEUCINE 6750478 79114 993906 518597 13726360 58060284 30504996 17950968 40214556 2520225 17486324 46537680 959709 75549168 25113346 30111934 7643 7873 6695
2-AMINO-N-ETHYL-4-METHYL-VALERAMIDE 2055073920 1365548160 320782080 346448224 916165696 5988567552 15613225 5549303808 250942960 1000889728 760308416 14445850624 1057652160 15664521216 4537834496 12833343488 580398 986924 77581
(4-FLUOROTETRAHYDROPYRAN-4-YL)METHYLAMINE 2944143 504145 24230496 15870967 9656533 8097308 8133442 8043247 2235493 4520800 80702952 77005960 1369487 1921936 3246606 1902624 79676 150979 163157
(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOIC ACID METHYL ESTER 237971 475824 56124268 534165984 1123294 107688672 142350288 4079835 253141824 3685131 5236473 4076384 304629 809701 2311783 1159289 10121 18746 6614
2-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)ETHANOL 9363044 2811973 37656 67711 48076 5247 1329293 591583 389218 311031 736565 5247 5247 45901 2288611072 2361391104 6020 9847 5247
2-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ACETALDEHYDE 6276219 570767 191889 86054 3983186 126700 3068474 109997 157023 86054 823561 112168 509563 86054 210663 86054 93321 297651 93251
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE 11512584 176872 157627872 241191 20522616 1814738 4572175 189338 1583524 13513029 1436622 178115 8374549 494028 233257 297684 7819 7729.4 5735
N-(2-PYRIDYL)-2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ACETAMIDE 1298031 5087144 18936922 22247838 8522978 38328476 32857606 52746148 114538992 16016534 16773552 33057948 11682194 11075296 9292373 11622505 99324 81012 30667
L-TRYPTOPHYL-L-ALANINE 266700 218712 478683 462080 5062068 664371 3635804 1237822 1696300 1468297 294710 1760325 372861 10993900 339365 2483 41999 42878 2483
[2-(2-AMINOBENZYL)PHENYL]AMINE 47284 47284 692227 457569 2700900 790629 421492 5175174 1452873 2370989 2579128 1240845 47284 209036 933811 1373547 93555 154791 916127
L-PROLYL-L-TYROSINE 4391275 594184 2333320 1651812 372184 1550292 4725998 3296725 7368221 7185696 792677 3740695 28934092 101502680 6455318 6943318 120829 84008 32549
(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-CYANO-8,16-DIHYDROXY-18-KETO-9,11,13,15-TETRAMETHYL-1-OXACYCLOOCTADECA-4,6-DIEN-2-YL]CYCLOPENTANECARBOXYLIC ACID 160056 87817 6774429 3195600 3747000 1133598 6955370 22971108 2465354 2521054 2490113 2120325 7655 25361 123655 2057110 7655 18768 4253.35
2-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]ACETIC ACID 1954084 2851998 29641082 6457883 7001737 1612931 81283784 119226560 100272680 68991376 8057595 4811594 5623405 6876807 10093515 10135558 122697 99151 265146
METHYL 7-[(1R,2R,3R)-3-HYDROXY-2-[(1E)-4-HYDROXY-4-METHYLOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPTANOATE 169044 946482 19514878 159022288 137212 28592480 204888176 2476106 62686328 2097000 7383727 779145 279029 857156 2658524 1242504 29015 51827 4253.35
DIMETHYL-[2-[METHYL(4-PIPERIDYL)AMINO]ETHYL]AMINE 1179656 3245447 1478755 1260809 1463230 899231 1116676 1610415 262385 873228 464516 1135439 745516 1320264 3058012 1804248 268238 741102 1087388
2-(5-KETO-1-PROPYL-PYRROLIDIN-2-YL)ACETIC ACID 46359132 467090 1924189 10200444 2125258 40658940 9375377 8574581 15726106 1278943 4594757 9951203 2241891 3573129 6751163 4750134 522019 313484 384445
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL 44635076 47954236 21949168 16479510 21796098 122212896 13180838 10430909 31090622 52962024 17470438 152658592 55055836 51273124 65415536 10114050 5888421 19919622 4416275
N(2)-METHYL-L-LYSINE 925865 244089 4547291 1791996 753453 915092 22722262 4554759 29971414 1710952 1193164 859096 4512512 2785880 122302 539926 20850 10227 7360
6-HYDROXYMELATONIN 577784 196982 2003827 792190 4462778 1120103 70867552 42233080 4411454 2918487 2614593 1415658 1262086 361245 665644 1309203 25216 101923 9657
4-[(4-BUTYL-3,5-DIOXO-1,2-DIPHENYLPYRAZOLIDIN-4-YL)METHOXY]-4-OXOBUTANOIC ACID 74306 76801 135531 1050181 316255 1507440 150496 606724 372355 606626 304348 2856977 50410 486029 117909 2222944 112567 7729.4 4253.35
1,2-DI-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 9676735 10310874 142247 122531 16572 116928 16572 37580 120639 956455 1620979 341366 1523672 6004504 92853 798700 17339 16572 60893
2-PYRROLIDINO-1-(2-THIENYL)PENTAN-1-ONE 74063 74063 985817 1788025 6684581 40685996 2869674 5979755 19090606 15904451 980519 4098622 5029758 3057979 33772256 2306572 171463 144989 74063
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-5-CARBAMIMIDAMIDOPENTANOIC ACID 1177 9898 341628 1177 1680065 356543 670250 8768 1177 81861 1177 11376 15818130 239330 1177 1177 1177 2369 15422
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID 281907 281907 785228 695364 502543 1740393 281907 281907 281907 1623467 3861142 281907 6471719 1220458 1659056 7209747 416762 281907 4253.35
METHYL-[(7R,8S)-2-OXA-6-AZATRICYCLO[4.2.1.03,7]NONAN-8-YL]AMINE 26581708 17310054 280921248 36870272 2237253 220124 502296768 1197405696 1743222912 953075648 1473889 17571942 9670068 5604241 3033196 3808536 829695 234028 179507
6Z,9Z,12Z,15Z,18Z-HENEICOSAPENTAENOIC ACID 243535 660133 175394512 1596276864 4387252 199127808 654303808 9036177 501368416 7704460 7399487 6064825 695454 2945226 12102136 9258598 64032 33389 83036
1-(4-PYRIDYL)PIPERAZINE 6919858 1304095 10079453 9244643 6736410 11329379 9889393 19128672 6270149 13091654 4739794 10991199 618212 714309 16868666 23343566 49398 56754 65240
(5E)-3-ALLYL-5-(1-METHYL-2-PYRIDYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE 20886 199107 1272481 9208288 1510495 2083347 336964 6396553 1054573 456202 20886 2268814 532855 1629511 107708 602257 90959 121487 20886
(24E)-STIGMASTA-5,24(28)-DIEN-3BETA-OL 11001219 13369259 12938128 3021338 6822365 8546742 11931600 14186064 7082500 12415344 65335152 16434538 3142470 10937210 19326304 15253252 100433 586148 258248
(8BETA,9BETA)-6,8-DIMETHYL-2-(2-METHYLBUT-3-EN-2-YL)ERGOLIN-9-YL ACETATE 25984982 45839760 995010 517900 1137858 6172626 2314873 4162038 6236716 6698248 4258343 1573671 3524585 256525 1763924 501492 35930 90888 20226
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE 16752129 23083586 224620816 167730800 90037320 1133088 48302844 3776853 53910104 43514844 12272864 14267092 10750081 1770695 73234992 9804895 6062 9872 4681
STEAROYL-EA 200975376 683267392 275078144 180644752 175576032 281573024 53907244 24225888 167047376 16009991 364059360 189987344 142864432 51050380 296873568 170110736 125175 733398 128589
SPHINGANINE 95006408 99073008 285780064 93262304 49379096 136872000 19497490 266242528 46706388 128757408 116900160 201417488 188718544 73409600 85791304 594451456 193537 202002 119844
L-LEUCYL-L-LYSINE 785172 3165660 16430903 4085216 20627 1701311 44640 2652846 4813716 2792525 297551 734574 8189334 1258658 62181 11788290 129390 126755 66327
(Z)-16-(ETHYLCARBAMOYLAMINO)HEXADEC-11-ENOIC ACID 5294508 21284266 1021591 11739808 6210264 18997276 4974515 13894628 6048111 21275070 12314675 13218425 65294 9464776 6600134 7917095 69125 22059 31234
N-(5-CHLORO-2H-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(OXAN-4-YLOXY)QUINAZOLIN-4-AMINE 129801 539917 1696978 436578 89200 6599310 91573 9133560 882943 31452752 1559250 6866451 161237520 873801 31502 3200353 388900 244105 31502
4-[3-HEXYL-2,5-DIKETO-4-(2-KETO-2-METHOXY-ETHYL)-3-PYRROLIN-1-YL]BUTYRIC ACID 1223561 557945 7494023 454577 323500 1593972 15657695 34806320 11781601 26169668 930174 3014243 1783257 3644044 5287993 2396600 219882 215712 65730
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 356862 5848844 1226255 208365 7754703 8575 121180 73037 7551508 206408 30702482 3722788 6235244 34426176 3370428 787190 8575 11815 18482
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-6-(3,4,5-TRIHYDROXYOXAN-2-YL)-4H-CHROMEN-4-ONE 29402964 5126648 252181 8849 13161376 42097 7553171 3955 3483720 37338 32324218 3955 4067598 3551929 15307367 3955 6062 7729.4 3955
N-[(2S,3R,4R,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ETHANIMIDIC ACID 5637207 7597089 1038765 166939 6054897 689782 1666624 378139 1530403 814253 1143002 9190514 1188115 13184273 862083 3004722 495234 77625 286461
PC O-34:1 291236 90583880 184949 7371 525291 91856 157686 86957 1968873 7693051 13768418 98058 35352384 125179576 63605 4849438 7371 9638 4253.35
(2S)-2,6-DIAMINO-5-[(3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANOIC ACID 844867 844867 844867 844867 844867 844867 844867 844867 844867 844867 844867 844867 844867 3802734 844867 844867 6062 7729.4 4253.35
2-(2-AMINO-4-NITRO-ANILINO)ETHANOL 1755094 33509282 3723573 534756096 7759056 587918528 13867436 1207824768 5009504 273506688 4566059 198333408 23382686 2795821 1947174 146199088 159089 143524 4253.35
2-[2-[2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 10274774 9213626 13020031 5238564 7513142 2106065 3453005 3535976 4242565 16172148 6535573 2590606 49303000 11229941 9978273 3468604 1680737 3063904 4647000
[2-(5-KETOPHENOTHIAZIN-10-YL)-1-METHYL-ETHYL]-DIMETHYL-AMINE 9075 193164 1023043 9075 420865 73915 1726074 3328843 2172579 1345695 9075 1622405 9075 9075 187789856 157085712 64816 11877 9075
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE 542398 542398 542398 542398 24777868 542398 10640975 15173441 48829184 38318284 542398 542398 1274130 542398 542398 59641968 6062 7729.4 6818075
2-(2-METHOXYPHENYL)-2-(METHYLAMINO)CYCLOHEXANONE 69144 110798 10544054 92002 53873 76002 19088268 33400772 89120344 60115076 127900 79446 51045 49715 47419 59331 16477 93171 4253.35
1-(1-ADAMANTYL)-3-(1-PROPYL-4-PIPERIDYL)UREA 1669277 3330616 1074848 2975329 1708349 5253060 75965120 570976 855220 1326616 2378358 113125 413494 1272216 2881628 544211 395354 6540959 194349
LINOLEIC ACID 36462676 9717404 3648748 30447724 40280740 48021704 8412721 51369916 5180946 5249693 18390722 33673380 371517408 175053344 12374965 51692412 392904 609947 284202
4-(4-METHYLPIPERAZINO)BUTYRIC ACID ETHYL ESTER 489782 71972 4184508 4952890 1961049 2077204 9220697 16458798 12936311 9124720 141920 2080025 5015547 3289460 4190738 13938755 172835 1065257 71972
L-TYROSYL-L-VALINE 12344147 4597905 18077052 5529893 5430948 5127971 183861968 87614728 39306232 19462570 8233582 5831199 9242922 53750528 4441482 6691545 149134 89195 24326
4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLIC ACID ETHYL ESTER 805296 1083158 2093369 840585 2721987 578543 3561560 2881985 2389220 3612708 706820 1181338 665300 3413553 4993675 1578182 38385 58929 828226
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,4S)-4-HYDROXY-4-(1-PROPYLCYCLOBUTYL)BUT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID 606772 817728 4825599 6823808 2519993 12252628 14850224 3745297 3953198 3951158 4663527 12120940 12384695 8368580 4052116 2649815 6085 33696 22188
BUCHARAINE 3593986 26688 934375 13129975 1776204 1950488 1490578 6698454 10942811 21461276 2773790 6817878 26688 560814 5374970 11056098 192522 211971 26688
3-IODO-4-PROPARGYLOXY-BENZALDEHYDE 2410267 2203812 2333408 2006588 6272708 3213532 3286154 2012188 2458031 1671155 2335766 2792153 7557029 6510938 6716525 17345996 942972 1570032 2512543
1-METHYL-3-NICOTINOYL-2-PIPERIDONE 16856 143114 2424638 323185 2538851 127314 4952932 44839408 1253374 2148312 3862310 11600240 15792933 116196 485185 5810084 16856 17524 4253.35
L-TYROSYL-L-GLUTAMIC ACID 185829 317794 951522 72663 4374325 1431773 72663 522869 1214785 247179 214481 2069072 9146928 23209810 674445 136919 6062 7729.4 6593260
L-TRYPTOPHYL-L-ASPARTIC ACID 563525 22781 1219442 430012 267474 882827 160585 1762254 100010 890153 358387 327748 15987 1075873 123309 635449 12430 5376 4253.35
5ALPHA-PREGN-2-EN-20-ONE 315322 172491 284075264 3058238976 4507355 386294592 561250688 3398899 977847744 14229249 5681790 6475621 69975 298480 978021 2325498 6062 16193 10254
EPICATECHIN 521710 198346 1933066 56333 3337644 61841 877782 2637 12240742 103583 51621 484970 2637 44957 289053 155554 6062 7729.4 4253.35
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-DIAMINO-2-{[(2R,3R,4R,5S,6R)-3-AMINO-6-(AMINOMETHYL)-4,5-DIHYDROXYOXAN-2-YL]OXY}-6-HYDROXYCYCLOHEXYL]OXY}-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]OXY}OXANE-3,4-DIOL 544909 571529 250072 90114 536211 609306 576007 392240 550868 504754 756650 930360 2888383 453119 90114 90114 230787 215948 240417
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 178441 561165 124734 144836 124734 154991 124734 426340 124734 124734 180392 124734 124734 641852 124734 233159 6062 7729.4 4253.35
(2S)-1-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 4100539 270847 3486402 8387805 4293099 2559112 13497375 304605 1301845 32874652 892469 1615043 419790 201462624 5339305 16132936 7937 11923 7801
TRAZODONE 290604 5390 54408 60442 100487 565610 567739392 1329414528 198447 160276 5390 5390 2028825 42136 85926 42815 6062 7729.4 5390
2-(2-THIENYL)-1H-PHENANTHR[9,10-D]IMIDAZOLE 52057196 103415800 70752 271262 818361 39284 124098 97856 1518341 457058 2528490 97025 821790 2080015 2121654 24365 7515 7729.4 4253.35
2-AMINO-2-METHYL-4-PHENYL-BUTYRIC ACID 12175800 2897377 4665555 30844654 10632091 838666 39398544 1026908 17285828 9670952 13069902 17457962 3391562 7232043 860213 3190522 1190048 309674 81196
(2S)-2-HYDROXY-3-METHYL-N-[(1S)-1-{[(1S)-3-METHYL-2-OXO-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPIN-1-YL]CARBAMOYL}ETHYL]BUTANAMIDE 177889 20705 9932729 2043540 1487019 125428 21824248 36852776 13563263 8173584 1473986 1549719 33162288 511295 36397 39777 20705 392459 324073
1-(3,7-DIHYDROXYPHENOXAZIN-10-YL)ETHANONE 7074 7074 32867 58443 17482 23689 299593 918279 156276 1004232 7074 28657 174225 35494 394116 21810 10594 9027 7074
12-HYDROXYSENECIONAN-11,16-DIONE 4-OXIDE 5132519 1288425 2136664 5278981 3538569 14976406 11219944 70473416 7551467 6538829 2607720 57857612 9114945 4458694 4377479 1932110 174238 419873 136076
4,5,6-TRIMETHYL-2-SULFANYL-PYRIDINE-3-CARBONITRILE 17116602 36644028 3262111 358817536 94808 149902144 681431 3927576 3496318 956250 25820536 131180624 36877660 827611 480856 155063488 63252 221009 4253.35
6-(5-HYDROXY-4-METHYLENE-CYCLOHEX-2-EN-1-YL)-2-METHYL-HEPT-2-EN-4-ONE 175460544 154428304 174503648 252856752 205513392 113595336 197259920 168246496 164948816 100193800 178623872 89491296 319773952 320047808 203405904 191749552 2133847 7306936 3083540
(E)-4-KETO-4-(N'-NICOTINOYLHYDRAZINO)BUT-2-ENOIC ACID 2473292 2810425 3400910 423139 2277647 689261 2849683 4703391 2067175 972946 967561 8382972 346215 4828286 346215 2940847 904275 6262149 4253.35
DG 18:1_24:6 2202083 15307 28963788 844103 6016803 4735103 807674 2120849 3350303 10232871 1565705 3137211 2195844 110763544 3160136 2614786 15307 17865 51989
L-VALYL-L-ISOLEUCINE 145408672 27189886 202761152 410563072 39035956 324248576 37026976 180627808 97662992 1256429696 231200208 241929744 115268656 1008013120 62278452 488298304 46348 36475 74016
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL 65600324 64756088 11563508 10574264 400176 15515 53962788 159533664 37255388 31493304 457760 257347 2075466 20966 84474200 15515 6062 24028 4253.35
1-(3-ETHYLPYRAZIN-2-YL)ETHAN-1-ONE 6490080 233057 2921677 5157115 807771 1321689 13148606 51370556 1666132 780322 866921 1158184 305006 1022890 12770740 4716716 311478 174700 64307
LURASIDONE 229867 29508 58995 355 64833 355 80733 184032 57895 153688 36168 355 34642 355 89257368 99192368 6062 8533 355
(1S,8R,10R,15S,22S,29R)-9,30-DIOXA-11,25-DIAZAPENTACYCLO[20.6.2.28,11.010,15.025,29]DOTRIACONTANE 78655216 16869288 3403673 9292326 5535475 393633 1674507 389425472 3645246 16408521 1016229 2698768 18437666 5429047 43394736 175290736 70844 63975 96391
CAR(14:0) 29096986 17107028 33995936 306582 106071616 2104947 111451256 6286601 506275 5327553 149853664 4502150 18096246 127726 501728000 1411369 663426 435470 651640
LOSARTAN 463977 2663 44389016 17414972 14867590 11386281 8449695 76161232 32533498 207273360 55115984 31629820 12706358 2615044 12863537 10163412 2663 7729.4 4253.35
1-(4-FLUOROPHENYL)-1-[3-(METHYLAMINO)PROPYL]-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE 120013 3695760 109980728 67101952 1452483 247416880 1391726464 4507399168 3407626 734576 851043 588874 3589630 37811 87184 227457 263352 219897 28008
3-(4-PHENYL-1-PIPERAZINYL)PROPANE-1,2-DIOL 1117523 350192 31929734 1034750 404541 156057 24530580 20264032 3662577 6680210 912286 2938974 492346 2881906 236782 1598879 107110 154033 107011
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID 17502652 129339112 955119 1036901 46907 347462 46907 1304979 1065856 1413265 1130800 3826883584 91036344 111283 479084 340274 57931 63378 46907
1-(2-CHLOROBENZYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 20187088 2594934 48674 48674 48674 48674 48674 48674 58673 48674 87917 48674 48674 48674 48674 48674 6062 7729.4 4253.35
HEXADEC-15-YNOIC ACID 6851842 1363002 22371592 158977344 6411980 22167526 40155744 5369479 46103192 3824415 14369824 18011408 720518 7496736 6475850 9034284 6062 17692 9147
2-[5-[(3Z,6Z)-2,12-DIHYDROXYDODECA-3,6-DIENYL]TETRAHYDROFURAN-2-YL]ACETIC ACID 5382939 5518572 27878444 57001188 30090750 23892568 19079136 30858956 33313152 16481298 33831328 38343972 9300397 9802709 26067014 15305151 46012 268553 225055
(E)-OCTADEC-11-ENOIC ACID METHYL ESTER 13304110 2720212 650490 813169 913525 218816144 355002 14568692 879141 1039967 1628376 8698543 12245228 1987796608 3954411 33290166 3148 37796 5723
L-TRYPTOPHYL-L-GLUTAMIC ACID 318785 151349 12291 87247 1004430 1792448 271192 12291 371779 603897 317313 653244 11678575 30899576 50640 787523 6062 7729.4 4253.35
4-METHYL-5,6,7,8-TETRAHYDROQUINOLINE-8-CARBOXIMIDOTHIOIC ACID 145722 65612 2307200 414588 282199 670938 3408822 5818723 133743536 36596948 2971519 65612 245691 732255 361308 93490 97132 193194 4253.35
(Z)-OCTADEC-9-ENOIC ACID [(2S)-2-ACETOXY-3-HYDROXY-PROPYL] ESTER 27693518 80492616 13972773 80665776 5369931 72331112 7665944 143606992 4706812 49934580 18548066 325956224 8280910 157906816 8287950 283843904 230778 504231 214011
PC 20:1_16:2 17149870 157738624 7335914 47857012 7473655 17564386 3846570 7154739 11100285 40655532 479600064 1660200 8557334 272018304 3601271 2333552 78873 136308 9597
(5S,8AR)-5,8A-DIMETHYL-3-METHYLENE-5,6,7,8,9,9A-HEXAHYDRO-3AH-BENZO[F]BENZOFURAN-2-ONE 1152983 2137101 16559554 96819360 3692665 4657061 19225432 1748394 24860486 6665599 4125601 2881744 1603347 3633372 1561420 13462172 6062 115056 42823
ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER 7850 7850 2166428 2031048 1790935 2633972 2092358 1530354 1087849 1069064 1781468 7850 3325624 3768790 2948589 2749341 6062 7729.4 4253.35
(1S,2R,10R,13R,14S,18S)-9-HYDROXY-2,18-DIMETHYL-6,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4(8),5-DIEN-17-ONE 10370409 273215 1245854 15727698 445715 4663330 840535 6997643 29990008 2107518 1093452 1653781 1022283 1118194 1157432 1507623 7051 8048 4244
SM 13:0;2O/20:1 18334152 37786864 6446 6446 17901778 334730 8649671 6446 421386 79765 67134 6446 3243824 158751 40662 6446 7305 6446 54452
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 66622208 256740144 116396256 52879548 164509648 169867056 13525944 23275396 164485088 44893400 90826592 88493736 43523384 383753152 137873024 106429608 5346 8792 8222
4-ISOPROPYL-N-(4-MORPHOLINOPHENYL)BENZAMIDE 16927036 19908350 14508418 132467976 18472592 11662015 20722092 17885766 16537812 17779622 21080254 9059381 35342968 36958464 27997364 23776220 951915 2024955 649146
4-AMINO-1-METHYL-3-N-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE 60052 66378 525370 382979 13153 13153 4748173 5899923 2849070 1990141 48191 27806 474745 301672 49435 1265344 13153 7729.4 4253.35
4-METHYL-6,7,8,9-TETRAHYDROPYRANO[3,2-G]QUINOLIN-2-ONE 97529 128822 140552 117483 43387 101427 4242 388166 4242 1092243 1127368 284685 4242 59737 4242 4242 15673 7729.4 4242
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE 113219 70225 109879 8641 137336 1587690 155960 2672588 8641 8641 335052 1363336 8641 8641 98405 1760737 16884 7729.4 4253.35
1,9S,11R,15S-TETRAHYDROXY-13E-PROSTAENE 23468814 3403415 4770720 6904494 9298603 24345086 20032724 30621772 7529700 282936 12645585 45974340 11235409 253350 1160501 1471890 2378 16091 11380
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL 51117048 65333336 31002 90231 144320 87700 39228856 126565 162183 125208 56350 35407 528737 46114 178080 53113 7229 23257 4253.35
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 5314698 1582089 83179 61525 74476 9674 149734 88194 9674 33250 113698 26595 63360 1835881 358804 2254514 9674 11954 19084
6-ISOPROPYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTER 559286272 110787232 1164305024 772100032 267393568 730826560 439008576 519508032 277819616 125804976 221825536 406562880 492942368 23359618 132903472 243564368 6062 26836 4253.35
(E)-5-PHENYLPENT-4-EN-1-OL 5197566 7008463 2169365 1856839 18560492 15166672 4859081 1722926 11914122 6857827 19334608 124271 33435934 17376242 19579522 2225139 150247 168924 13785
BILIVERDIN 405794880 30439314 113242784 20592750 164715168 33481188 86973072 56071460 137200224 39035060 257004192 142148960 217007504 69841504 87224064 176631504 6062 7729.4 230
4-METHYL-1H-BENZIMIDAZOLE 23165552 110374416 9797848 18100300 22389266 17702350 9830187 1021239 3194032 10938352 21958872 8790976 2822868 9241659 12062729 44423756 4453442 1555354 6431456
2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL ESTER 3262637 11559432 4070192 13843850 4653806 27100438 2089025 8650087 4237996 25533370 14309873 5471402 6621596 10270370 4202934 9447828 107892 238916 454468
2-AMINO-9-[(1S,3R,4S)-4-HYDROXY-3-(HYDROXYMETHYL)-2-METHYLIDENECYCLOPENTYL]-6,9-DIHYDRO-3H-PURIN-6-ONE 1086655 2421946 23911522 41709136 70175808 7414479 1834087 4539303 3794269 65189176 14961065 6988684 3108858 11782821 6762508 604018 200101 81534 4253.35
5-[(3S,5R,10S,13R,14S,17R)-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]PYRAN-2-ONE 931592 630505 1582618 2139345 541150 3726994 2075861 1584749 642659 27261934 4673844 3467997 4946643 2574291 1038752 5596303 6062 7729.4 4253.35
L-METHIONINE S-OXIDE 45612228 39237068 35758800 80146664 66250860 416762208 22500980 131019240 53299296 95236056 23690480 106463264 102793824 504283680 210519072 113739720 5528 8228 165970
N'-(3,3-DIMETHYL-4H-ISOQUINOLIN-1-YL)-4-METHOXY-BENZOHYDRAZIDE 456612 113450 1601959 2135361 1912686 11421591 39415348 14914975 3554163 931604 37169504 17850844 218996 2126155 811889 86967 22684 121950 5516
(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL DIACETATE 6053678 5807106 116017832 42687612 31519600 11116973 70612136 155782208 144236656 35313480 742420032 116571416 18008516 574570176 337377248 196180784 64599 35122 75651
(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID 3575764 3009667 61779096 445179648 20030428 25050544 2426693 45084876 11941319 25916226 8145187 41596468 3912861 16054246 9371593 8513266 98000 361388 45410
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER 398605 705889 3642679 2117695 2121926 8141479 1025893 1342064 1399247 1140113 3135685 2489578 2256066 1374141 1404795 1454503 135383 334857 530893
DIBENZO[B,D]IODOLIUM 33872040 64181496 170368 67367 1205443 5144 60693 5144 731863 571499 268721 202376 1912324 1652764 335212 342354 6062 5144 4253.35
(2S)-2-AMINO-2-ETHYL-GLUTARIC ACID 404527648 40282852 9389156 5162873 160420112 126399864 87160608 24339868 186416368 5437899 498864640 95459832 53918220 2167737 74016952 3261930 108775 89822 147304
ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER 2097156 4811176 7346571 873133 48484160 240874 4869665 4525847 48056508 31238488 65093676 8288005 71972152 59254976 87936704 3949920 138558 104764 50969
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 3700602 317294944 14844100 166672304 44576616 123199728 8319203 310015072 35245320 89374232 4105472 622452800 4211139 245588768 6064728 106982944 360662 188140 4253.35
3-METHYLOXOLAN-2-ONE 1410067 1908689 2196260 1870372 1847631 2296356 3948367 2779220 4095267 3860886 2681718 1856324 5549521 4336919 2889738 2300455 7629746 11909873 10812387
2-AMINO-N-CYCLOHEXYL-ETHANESULFONAMIDE 740645 9395591 7998134 8657190 11569891 98238808 2194614 4391073 8540443 35494100 3306693 2138752 8059963 9399731 4682788 11085485 531867 278304 2150670
ANDROSTERONE 163845152 198194960 100594256 48367408 503917024 238155952 435776960 27504824 39717392 16547053 175540400 252667776 237340112 87718464 48548956 9673844 43779 1213224 8635
METHYL (8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOATE 670881 77849 53183024 440772000 3414301 109309248 104588272 5177205 250160576 5646280 2330639 6056483 230920 2627170 4012525 3995557 6062 11696 7139
4-(2-AMINO-1-HYDROXYETHYL)PHENOL 685629 478297 14111065 1695074 1394878 112473 89141120 129355192 12617554 3284694 10674209 2675122 1016816 41537256 3935186 4218205 134915 84613 101107
1-OCTADECANOYL-2-(9Z,12Z-HEPTADECADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE 9987 19349352 57574 120011 9987 64874 9987 9987 263920 345086 41844352 9987 63522 6574856 9987 146222 11513 9987 11879
1-HEXADECANOYL-RAC-GLYCEROL 4231968 3462221 14734417 14842871 630396 5278729 310733 12173543 181745 4715236 8570998 8439877 518754 16593052 3465693 3709451 12622 92967 8658
DIPHENYLMETHANOL 3774862336 7370291712 1293482 56702 570679 56702 56702 56702 56702 797474 1745328 56702 3269329 1339118 1835061 181835 92932 750130 106331
2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL 1532021 12842612 66766208 1436570 136061808 2553276 3455872 752367 32256346 17941748 31303716 2433081 5380068 6051000 53980216 3717175 9068 7729.4 4441
(2E,4E,10Z)-N-ISOBUTYLHEXADECA-2,4,10-TRIENAMIDE 131082784 3209126 1385448 10581739 10395153 29875666 107771088 2600477184 10221448 2824705280 45591620 131511112 27621648 133738744 130489776 386227328 308074 528933 161098
L-TYROSYL-L-ISOLEUCINE 4304330 3011477 2350104 4188455 2332418 2240061 88997080 129323104 6165521 17725398 10674209 6084078 2179616 41534364 3938521 4218205 131285 86331 123336
1-(2-ISOPROPOXYPHENYL)PIPERAZINE 3503126 4779686 3691531 40573848 1532244 53657720 34320416 35557896 4776714 30260208 4048734 123955192 2444436 133852792 1440099 151519360 1385410 1297191 1017188
THIOPERAMIDE 19251 96014 14451002 12158530 614551 854601 217926 10488734 272426 1297705 73642 19251 132118 452634 721780 2243452 6062 7729.4 19251
N-METHYL-N-(O-TOLYL)ACETAMIDE 1349258 536842 2730191 4582947 1156791 1462423 2405198 2010987 2090066 3309855 1801414 1735355 1874749 2086825 343687 5622885 952800 10257727 697726
6-C-GLUCOSYLNARINGENIN 1065 1065 1065 1065 1065 85032 1065 1740446 1684802 15064078 324826 459325 353281 73007 161194 400943 7164 8741 5701
7-[2,6-DIMETHYL-8-(2-METHYL-1-OXOBUTOXY)-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID 50614748 38238572 43427736 9249943 123131112 121414 28436320 116536 77506520 79529184 158348944 53605508 226621904 169199168 157014768 13404249 112047 321113 4153
3-(3-CARBOXYPROPANOYLAMINO)-4-METHYL-BENZOIC ACID 16748373 9936633 1229678 3523256 2419373 89021 10648556 13439296 1390916 13766059 68965 2928039 114668 151731 302257 4549178 6744 9074 4253.35
L-ISOLEUCYL-L-HISTIDINE 164681 84234 84234 154190 101512 2205812 84234 855505 168464 1601117 84234 1381160 345858 21417288 158794 2762345 6062 7729.4 4253.35
(2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-7,9,13-TRIMETHYL-5'-METHYLENE-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 88130688 239292336 61628308 68718304 120666368 290569728 133969784 16419311 91790040 102255808 2431502 243359520 312915744 288206656 140534144 68114880 10586 16106 2157
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACID 116946616 47245760 26884808 35368340 49943012 26936728 60011692 229961696 59799528 68298152 178142512 154532128 20237614 28700684 141473600 103820224 6062 23268 6845
HECOGENIN 507568480 597141440 296214720 149648816 1186423296 692069056 949096768 42108480 123144352 50206948 693071616 831775424 480824128 173789536 181726320 45803576 129502 2577689 24551
BIOTIN SULFONE 11567771 1114489 2264171 149286 209636 10651 8383975 18277666 848127 2283904 513459 4060370 104317 42636 64776 145154 6062 10651 4253.35
16A-HYDROXYDEHYDROISOANDROSTERONE 701474 306093 2599235 6188850 266300 657536 680788 41210 315142 318787 41210 41210 132206 1061316 41210 222325 271473 7729.4 241282
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID 349841 27805 27805 27805 27805 27805 64132 27805 188465 27805 6024086 27805 27805 27805 45146 27805 6062 7729.4 4253.35
TERT-BUTYL(3-PYRIDYLMETHYL)AMINE 692547 310561 94610632 7939559 387894 445563 50420896 70116192 94272232 90481184 482203 353249 1267645 228279 268985 207616 826875 50634 66026
2-HYDROXY-2-ISOPROPYL-3-METHOXY-BUTYRIC ACID (7-HYDROXY-4-OXIDO-5,6,7,8-TETRAHYDRO-3H-PYRROLIZIN-4-IUM-1-YL)METHYL ESTER 12175800 2897377 18047106 20698488 10632091 995495 7304907 81472136 26709848 57029400 13069902 10071459 6099784 7232043 34630644 3354921 90598 882199 149069
4-ACETAMIDOPHENYL 2-(DIETHYLAMINO)ACETATE 13116638 11764650 25531420 21265620 1353547 280093344 137808 19204554 17607560 189781312 777552 2683904 39380292 10515242 10850862 21984712 745248 238927 2674092
2-(3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE)MALONONITRILE 412547 121732 5244755 1365213 2529147 999530 52250268 81411592 47423164 24338712 1840693 4530659 40355 1542156 4387278 1836705 23160 21796 4253.35
GAMMA-TOCOPHEROL 2804496 2807915 4260585 10036253 6983560 4735799 8793407 19997860 4646770 6897017 24860004 13960646 10786724 3642991 22052422 25645876 6062 7729.4 32429
1-(3-METHYLPYRAZIN-2-YL)ETHAN-1-ONE 11962 11962 1699787 11962 11962 11962 8291317 9150729 10578355 6563340 11962 38164 11962 59592 49763 43344 14514 30713 11962
MONOCROTALINE 1551760 39052 69392880 86481576 4725496 7899817 14514534 2765218 2204384 428210 1199272 1952627 589322 190122 2026277 198687 39052 124328 100535
METHYL L-LEUCINATE 4858704 78673856 3617282 11266512 2481298 26302322 17178476 124350496 6944075 26349326 17171204 343343776 6074806 20005128 77601288 10214368 521122 760159 206658
(1R,3S,5S,7R)-5-ISOPROPENYL-2,8-DIMETHYLENE-CYCLODECANE-1,3,7-TRIOL 199728 1537559 50910172 377632128 8241410 65527432 124979824 8944843 147370192 4847160 3051106 5535892 5284141 8173936 2376675 1977319 572522 783901 875154
N-(2-HYDROXYETHYL)ISONICOTINAMIDE 405163 228390 4643098 3951125 1519734 1138355 5052579 20196022 4357590 1681946 1675427 3120633 1092383 4921956 634473 427697 55522 114111 70632
4-ACETOXY-8-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTEN-1-YL]CAPRYLIC ACID 1670237 945296 14203419 28586468 8222395 13608180 7176219 11830740 17922352 15416145 8710558 22607742 4885343 3356809 11699796 10840849 82388 338105 326703
MELEZITOSE 1725885 348617 1853932 266478 3539349 418058 30742010 712978 39866264 831433 33078438 103128 20277914 564029 38057772 1720001 6062 7729.4 603323
5-(6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL)-2-METHYL-VALERIC ACID 94694112 67398328 955114176 1137373440 552374656 2575246848 1206835584 598213440 1103266944 797877952 351237440 139257536 873894720 2124668288 523381664 746728448 6062 134687 91466
2,8-DIISOBUTYL-5-METHYL-1-OXA-4,7,10-TRIAZACYCLOTETRADECANE-3,6,9,14-DIQUINONE 2464678 538134 1053511 2201460 4587272 1471615 3067667 169928 4200283 7564690 13361582 218747 9046003 3831447 4486859 10707479 110552 301822 98705
PC O-30:0 8801 170110 155503 1754634 71131 8801 8801 80737 8801 651771 8801 8801 409938 294428 71914 32132 8801 13126 12623
1-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE 7673781 32972572 20621252 53357156 53537132 4779318 6287305 1592498 41940284 593325 26457590 1248676 13373428 7636823 43750404 2811707 8926 10529 8977
L-ALANYL-L-LYSINE 238990 7255 37893 6501 27696 1219159 214160 1300209 81931 1126594 91754 418663 11545746 15804877 112101 659257 6062 5865 6152
METHYL OLEATE 18290928 2742405 2294740 14003237 770258 245849632 2070226 23221862 6315337 1031307 3490166 10872501 10406560 2658767104 8777287 59518792 134392 262763 42570
6-OXO-OCTADECANOIC ACID 2173059 9025356 5579522 8800609 24938780 194426688 8537848 113293480 1705960 1684996 492130 9820731 8320075 385714432 101848 4012723 11837 22551 4955
1-(1,3-BENZODIOXOL-4-YL)-2-(METHYLAMINO)PROPAN-1-ONE 4129978 3782119 32792050 82564184 7024902 14471733 6792887 4233459 3519952 8048902 3514351 38555348 1782676 1960869 9752752 5246553 362755 308895 4253.35
(1-METHYL-3-PIPERIDYL)AMINE 7688 7688 31847950 1685316 685503 200915 26018968 10305674 104289904 41925560 2341487 3530799 1099666 7688 695018 638267 105410 103849 7688
(2R)-3-HYDROXYPROPANE-1,2-DIYL (9Z,12Z,15Z,9'Z,12'Z,15'Z)BIS-OCTADECA-9,12,15-TRIENOATE 5121252 782830 21282092 25177284 5755307 12658316 82393792 3122947 3144277 225057664 1533167 590557 1454656 873318272 5561702 75142752 118167 188225 183144
NICOFIBRATE 1383740 1590853 2180963 1131325 2441783 2813053 999868 1638602 1084340 1026616 3273672 1010572 1617204 1796777 1578981 1420056 478753 222774 512063
2-(3-FURYL)-7,8-DIHYDROXY-6A,7,10B-TRIMETHYL-2,4A,5,6,8,9,10,10A-OCTAHYDRO-1H-BENZ[F]ISOCHROMEN-4-ONE 577291 2205645 2189823 7470919 5706804 1933875 5204354 7375408 6151860 3465425 8352588 9541511 851927 2593183 5848805 3318448 28500 129083 110145
(E,2S)-2-AMINOHEPTADEC-4-ENE-1,3-DIOL 29570996 6064074 4864416 15090365 6166292 2572548 1135113 8550142 5039466 4357501 6370204 907947 19694170 3858915 8090907 143871456 25290 334031 75181
(3R)-3-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE 85819752 52216960 60598472 413685 62400312 20334960 66621208 5018343 83261984 5780650 48388228 82667632 41332824 138488 152724416 498443 54447 26007 4389
4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL 727084 407478 1477307 156084 1490979 3654968 1848679 156084 5796013 9284163 1832386 855524 1888209 11094986 1015054 2009247 431697 320665 4253.35
(3AS,4R,6AR)-2,3,3A,4,5,6A-HEXAHYDROFURO[2,3-B]FURAN-4-OL 8679876 5231291 8912322 18662034 1979725 9009638 9119339 34943720 14579955 5951673 12844661 243888 1225424 4534122 7811365 14042393 280460 73409 73532
MG(20:4) 669203 135408 200701168 1562477952 2666873 225483616 448027104 5462228 517387520 8712187 616924 3520360 645589 4143709 3218625 2767676 6062 116102 4253.35
L-ALANYL-L-LEUCINE 5150549 18341594 70636248 7287520 69837728 29660354 78570176 33892868 34932296 59979420 92383656 89364696 186325616 107670504 99248432 106377280 245494 76233 17896
PC O-36:5 378517 45633472 66874 3004053 266268 1655408 5016 222023 1487612 3782434 8841996 479719 166880 209025952 592695 3243516 5016 13998 4253.35
LOPERAMIDE 612770240 529781408 1424442 18202676 90628680 207872272 1918041 121280432 893734 7961453 4068514 1227248 2578189 382869120 438534720 874320 35319 14232 39127
[4-(AZEPAN-1-YL)PHENYL]AMINE 37476 632714 48716 867531 37476 194422 3737195 1603539 236979 147953 440800 917378 8007196 83021 2764861 799359 104255 215699 144264
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL 20707276 1844867 27688634 155948 11678041 9328 26732334 1522580 600381 287491 9328 42432 637790 7399216 3084285 4449537 6062 9328 4253.35
(2R,3R,4S,5S,6R)-2-[3-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 596097 14971 857427 14971 1097242 14971 1227828 14971 2451713 266907 384649 15942 14971 14971 51688 346508 90422 292344 14971
(22S,25S)-5ALPHA-SPIROSOLAN-3BETA-YL BETA-D-GLUCOPYRANOSYL-(1-2)-[BETA-D-XYLOPYRANOSYL-(1-3)]-BETA-D-GLUCOPYRANOSYL-(1-4)-BETA-D-GALACTOPYRANOSIDE 2302022 3119154 2823104 296839 2816894 254372 2093868 182829 1393904 606092 563710 90731 11492013 8455525 90731 533805 170364 93195 90731
3-[(Z)-2-(1-METHYLPYRIDIN-1-IUM-4-YL)VINYL]-1H-INDOLE 102059 84269 41936 54838 91898 408225 88359 304495 35062 20461 71595 8000608 422955 5839932 25465 2468298 50377 43111 4253.35
L-PHENYLALANYL-L-LEUCINE 255997 66276 1501424 528822 2263004 3510528 2311625 1517948 2722302 329670 2680650 4344144 7077316 2179002 1498314 2389540 9007 9338 970
SM 9:0;2O/25:0 888432 5963667 1503121 8687 2711611 215659 531402 8687 173834 287465 288048 70898 2609413 1489065 154779 46395 8687 13110 14690
PE O-16:1_18:1 43958 41238488 129907 43958 43958 43958 43958 43958 43958 43958 880314 43958 43958 3305269 43958 62007 51382 84082 43958
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 635341 1724794 97284 51469 2650962 550713 1365 78622 7028608 6244177 48844188 528926 6209938 12023774 1169002 3227268 6062 1365 2485
6-AMINO-7H-PURIN-8-OL 7527058 2421946 23887524 41650208 69159512 33041138 2230609 17284884 7646754 65275068 3406597 34788868 2514392 11782821 9361523 88339264 36778 123258 4253.35
4-AMINO-2-ISOPROPYL-5-METHYL-PHENOL 2581950 141809 2073829 22930444 8898597 35028552 1784998 58942980 12385151 18485078 1620744 9174802 4081044 45266808 1470566 46491688 545739 71032 16399
(2S,4S,5R,6R)-5-ACETAMIDO-2-[(2S,3R,4S,5S,6R)-2-[(1S,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTOXY]-3,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 8728 206347 9219 8728 198042 8728 8728 8728 136910 8728 481965 8728 1376338 8728 117541 8728 10105 7729.4 12711
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 107857 1848790 845648 107857 26060412 107857 130233 494939 10488811 2044353 113767744 2090356 301308576 66126420 13414731 632237 125488 147906 4253.35
N-(2-HYDROXYHEXADECANOYL)-4R-HYDROXYSPHINGANINE 6892841 8348972 10969828 12629912 16750545 33483958 5311800 7489038 11023391 5536729 49895248 11991123 5449644 80312568 16969746 3952383 14386 11845 13899
5ALPHA-TETRAHYDROCORTICOSTERONE 6909242 13824369 6719954 2030390 45129060 32959930 1203917 28060500 132631560 66393952 204876400 4062188 50196228 35692776 166093888 5011655 100262 213365 31313
N-AMIDINO-L-GLUTAMATE 33897936 68998704 6248663 5075369 324650432 501585888 3449445 20220168 5811158 10641537 4972054 188346256 345124704 910727808 3275518 16752097 16927 6081 2091144
1H-BENZIMIDAZOL-2-YLMETHYL(PHENYL)AMINE 8403910 4259989 6482759 3674928 5796779 5880498 12838347 8570401 14495413 11064177 13445929 5036805 21135262 16209078 8585348 8227380 6062 7729.4 4253.35
2-(3,4-DIMETHOXYPHENYL)-5-HYDROXY-3,6,7-TRIMETHOXY-4H-CHROMEN-4-ONE 32075032 17865068 173772976 5916 266949 30700282 6747613 369614 115015704 1187048 13036637 160461 917051 6152138 73607320 379729 6062 7729.4 5916
PC 8:0_25:0 40992 2180520 383030 1699463 4828 2286360 4828 4828 615743 897548 1720458 91970 521120 1313366 3881819 79127 12417 10768 4828
NOROXYCODONE 11126 11126 844908 1685185 11126 11126 335378 4776297 5432917 6187461 11126 11126 1136250 11126 15998705 1246072576 27842 44307 11126
PE O-16:1_18:2 8441 22383038 8441 8441 8441 8441 8441 8441 8441 8441 1081742 8441 8441 771249 8441 282695 8441 7729.4 18120
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE 4492568 52694 52694 52694 438367 1484664 28287054 367266 101566208 364318 46082328 108417 2968594 3708100 70253848 195428 208020 156884 4253.35
(1-CYCLOHEPTYL-4-PIPERIDYL)AMINE 15880489 9563715 16640047 123393 2146803968 286206 484336288 5027728 15836533 1485030 1138795 2261980 3782877 9120916 38084532 4092415 61094 89600 10199
1-HEXADECANOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 447127712 550497408 23196242 2981398 353745728 1498006912 775896576 3737668 18051134 195624848 313972 6532410 181412624 91093552 61057592 128377280 113144 51006 31874
1-(3-AMINOPROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE 456966 103876 14056983 128938 76447 1365718 851263872 1389721856 387615 263819 22474438 248048 1935474 190138 109705 64304860 5731 364234 5811
2,5,7-TRIMETHYL-4-QUINOLONE 58549 58549 44834928 1937542 103366 342778 82060528 393038272 520255456 187446016 1060845 397853 280594 58549 85656 192685 58549 69418 62240
5-HYDROXY-5,9-DIMETHYL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-14-CARBOXYLIC ACID 1825206 1740792 12860328 47684156 6583377 16317202 5697149 18793338 7802130 4605837 1363027 8043774 803073 7625658 6020967 2804731 181865 200603 50050
(E,6S)-7-HYDROXY-6-[(10S,13S,14S,17S)-3-KETO-4,4,10,13,14-PENTAMETHYL-1,2,5,6,7,11,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-HEPT-2-ENOIC ACID 48230892 5216716 246513312 294061696 81902136 99108112 56506844 81926264 167459424 136842096 80546032 142291488 7577481 33394458 22875738 159934512 6833 28633 6803
1-PIPERIDINO-3-(1,2,3,4-TETRAHYDROCARBAZOL-9-YL)PROPAN-2-OL 37596964 41925124 14537345 2596549 33955760 10386156 51960352 10574018 21638826 12629426 24819650 1356163 31971732 65250580 45501784 8592590 6062 7729.4 414868
6-O-FERULOYLCATALPOL 121148 78946 20484266 134447 1391359 78946 78946 927131 37593716 1551603 3381410 78946 144321 118442 20538978 78946 105489 205641 4253.35
2-FORMAMIDO-3-(1H-INDOL-3-YL)PROPIONIC ACID 1841355 3388682 1273890 5126489 4936915 8267296 5257103 26915754 4301025 3827761 7530113 5414508 1487362 1545549 1567001 1346888 125797 135933 43457
PE 8:0_22:0 68852928 2299888 182597 8098 3339 2194014 408497 211447 530376 14521193 368836 3358357 2416515 39123552 111651 39426316 7290 3339 7865
1-(2,6-DICHLORO-4-PYRIDINYL)-3-[(1,3-DIMETHYL-4-PROPAN-2-YL-6-PYRAZOLO[3,4-B]PYRIDINYL)AMINO]UREA 59694 59694 141894448 178402576 4819356 1468542 1700660 533626 556789 1432831 512049 1029112 464556 59694 424310 197811 505166 506709 59694
5-(7-KETO-1,2,4A,5-TETRAMETHYL-3,4,8,8A-TETRAHYDRO-2H-NAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID 15222746 8198712 92762456 112925072 31865898 86016104 11872100 42239968 10774961 13867512 7825398 30182586 222225664 15667854 41787032 33483006 117216 117062 168350
3-HYDROXY-1-METHYL-2,3,5,6-TETRAHYDRO-1H-INDOLE-5,6-DIONE 4715527 4481061 433306144 6808370 12700656 5865108 167507600 18656762 139180384 50768444 81246496 7682469 53468736 22250904 19973200 5053453 5346674 1695511 522802
2-AMINO-4-TERT-BUTYL-PHENOL 342427 174011 68957592 2193788 12466064 933196 46811928 91199248 98110784 98667880 591491 2262134 62530928 1875904 3730180 1371705 16834 267308 20730
2,3,4,5-TETRAHYDRO-1H-PYRID[4,3-B]INDOLE 9146 89051 3617907 2231225 331260 1133827 22630588 5292065 26507680 275229760 1047986 9146 60696 899099 1349453 381029 9146 17799 23250
(2S,4S,5R,6R)-5-ACETAMIDO-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-ACETAMIDO-4,6-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY}-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID 8728 471505 8728 8728 198042 8728 8728 8728 136910 8728 481965 8728 2394292 8728 117541 8728 13137 7729.4 12711
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 25330124 22006750 15716686 6475641 5671126 195244336 12973451 6565141 25659306 59822348 45130028 196153936 22225928 176038144 48021408 101444480 4651 9692 6261
(2S)-2-AMINO-4-{[(1S)-1-CARBOXY-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}BUTANOIC ACID 19379 50647 5237 43952 1951241 291893 95087 1207675 183255 337821 149913 2057748 244821 14997383 152990 44752 12327 12842 5237
9-OXO-11R,15S-DIHYDROXY-16,16-DIMETHYL-13E-PROSTAENOIC ACID 786241 1827547 5655856 5171476 384667 1836636 1146956 1914279 6174092 7275852 9638335 8792723 2337809 546914 5955469 1468744 6062 13070 45129
(2S,3S,4S,5R,6S)-6-[(2-CYCLOHEXYL-6-KETO-4-METHYL-1-PYRIDYL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 33495416 561433 48182180 138261440 25630820 3466621 62083492 253822624 72055120 11370839 69453792 136872032 7494436 22929320 14718847 342456 94108 2192975 3753440
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 45994592 773476928 3055221 8861209 63618528 17532174 1387717 11621251 80387320 54618316 1539972224 13758891 49371480 923382528 11913841 43286760 1000028 842339 310576
(6S)-2-METHYL-6-PYRIDIN-3-YLOXAZINANE 2160830 312375 7567274 153913 300553 287526 13894275 28591440 60841524 81843856 115301 347253 3154622 115301 115301 190054 298361 304056 209121
(3Z)-3-[[5-(1,1-DIMETHYLALLYL)-1H-IMIDAZOL-4-YL]METHYLENE]-6-ISOPROPYL-PIPERAZINE-2,5-QUINONE 4424 75366 21033682 22698296 45025932 2745534 850225 4424 351920 292400 4424 99546 4424 263941 818818 4424 9435 9877 4424
(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONE 10284928 3568837 69799296 72242568 34362684 76284008 14630150 96503448 29461334 29936822 25535030 39131096 9708224 68494648 50067764 9160639 291305 384782 103271
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE 42529 126167 20571 192131 21552 119421 44534 816847 46964 20388 134667 24679 14004 55882 18783 23709 14004 109082 63363
BENZENESULFONIC ACID [(E)-(5-CYCLOHEXYL-4-KETO-2-METHYL-CYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO] ESTER 77279 1892586 1391468 77279 2584401 3820929 6331807 642166 1636939 1278247 127444 2414039 77279 77279 12919459 729998 6062 7729.4 320715
N-(4-CHLOROPHENYL)PYRROLIDINE-1-CARBOXAMIDE 247826336 2282766 700099 10159943 6540241 4333841 4369721 14446012 4899891 2095955 2198622 77505744 5141578 20919174 1320303 28869636 209040 126673 53946
(2~{E},4~{E},6~{R})-7-[4-(DIMETHYLAMINO)PHENYL]-7-KETO-4,6-DIMETHYL-HEPTA-2,4-DIENEHYDROXAMIC ACID 146808 60155 286079 83435 20938 36858 22074 20938 65993 19108022 81040 139018 910167 177469 622297 20938 1271623 20938 542477
1,2-DIHEPTADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 3970243 86579040 1004473 297256 6076518 949537 34195 144093 11202791 6392996 178699840 300288 5318901 101605712 519593 4113237 34195 93082 38055
(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-1-ACETYL-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID 1892261 8807734 176942528 221306544 35543940 156247200 10858400 188192864 68093096 129374440 26000790 63551156 1714128 57330120 45445116 99855520 6062 75008 31965
(2-AMINOETHOXY)[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID 34466668 11212866 12013165 8045791 26124114 107345344 3275844 22243112 24039242 15770162 10294566 52530120 30151328 56131304 57499084 99749600 6755 9969 4253.35
(20S)-20-HYDROXYPREGN-4-EN-3-ONE 9350725 6342062 8009796 39166064 13846939 4483425 12487529 18652538 5685574 12658879 75530616 28643498 774537 1847054 32205496 18806402 11788 17432 28711
SULFAMIC ACID [(1R,2S,6S,9R,11S)-4,4,11-TRIMETHYL-11-METHYLOL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER 8690605 17438768 3822850 475311 61509 900298 2214497 320417 3090681 625517 2614318 492811 37491636 9501081 3028029 1971103 59940 122681 4253.35
FEXOFENADINE 5046570 7251520 514360 128697 44187054080 1.23E+11 444586 500502 197279 128697 590404 184600 251387600 128697 194969 128697 228426 579088 1510148
N-(2-HYDROXYEICOSANOYL)-4R-HYDROXYSPHINGANINE 1642533 70998592 4155 68598 4409553 4155 2680474 4155 574636 1597053 7392087 2416755 1167712 19451126 4457730 215696 6062 29243 4155
(E)-2-[(2S,3S,7AS,12BS)-3-ETHYL-7A-HYDROXY-8-METHOXY-2,3,4,6,7,12B-HEXAHYDRO-1H-PYRIDO[2,1-A]BETA-CARBOLIN-2-YL]-3-METHOXY-ACRYLIC ACID METHYL ESTER 1712750 1102717 380144 329610 583017 2823105 2725537 2187984 179624 95829 1571131 4165353 1358711 11478 142085 57865 11478 17206 4253.35
2-PIPERAZINONICOTINAMIDE 38571 38571 1485865 1150508 38571 6100278 1791809 6241135 2707986 2363438 5507222 11041256 556995 539538 1619823 2797342 45808 71369 38571
(2-AMINO-3,6-DIMETHYL-PHENYL)AMINE 1828467 334294 1046255 3988525 163332448 4848072 17410674 5144652 20822180 1974037 3003168 4146370 28452490 480777 1813589 3469835 88186 199160 56643
2,5,7,8-TETRAMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL 20830718 19114790 407852928 433293856 135205280 619694272 39301848 338607328 119563952 114346576 47874260 101627672 6968583 174799216 146895856 330272160 67677 255302 48836
12-HYDROXYJASMONIC ACID 1426600 592536 8429708 13680586 4491777 4415214 1632415 57655100 3152145 6835305 16819074 1014427 838499 121612 9132265 199843 86803 274197 21216
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE 128030 1199582 147988 31257734 635246 2058279 1793019 744931 432050 2648188 1024150 150163 69788 7527472 211672 484531 13675 26863 38247
PC 13:0_22:4 6046 3455378 42178 74991 91478 6046 6046 6046 134668 58247 7609809 6046 6046 3718611 6046 184898 6046 7729.4 4253.35
(6R,8S,9R,10S,11S,13S,14S,17S)-9-FLUORO-6,11,17-TRIHYDROXY-10,13,17-TRIMETHYL-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 154314928 72874848 298950464 390935296 265450416 67931920 499062624 164125216 145524160 71307368 1001158272 1292234112 216126064 124800104 279562176 23136918 6914 14131 74501
1-(5-METHYLPYRIDIN-2-YL)ETHAN-1-ONE 3356459 975676 4471620 7464141 2571694 912825 15349903 4622557 20887984 5330553 1689654 622291 1354578 14286494 10268239 16655397 58630 173243 128057
N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-(2-PYRIDINYL)CYCLOHEXANECARBOXAMIDE 67768 67768 67768 242885 717956 67768 67768 3418481 67768 113326 478811 403887 91790 67768 237711 67768 81109 222520 4253.35
(2R,3R,4S,5S,6R)-2-[(2R,3R)-4-(4-HYDROXY-3-METHOXY-PHENYL)-3-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-2-VANILLYL-BUTOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 89646 163774 282369 3335434 261523 150516 2945106 728105 2464648 185656 127964 1775616 345802 34163 181784 37759 5320 12026 11904
ACETIC ACID [4-(7-HYDROXY-4-KETO-6-METHOXY-CHROMEN-3-YL)PHENYL] ESTER 3701966 2905 34240468 776750 26670514 330703 1215970 209594 49326804 1495592 69264448 453908 456207 421540 86749192 4073833 6062 7729.4 4140
CICLOPIROX 139225 1892586 2782079 139225 2584401 492482 4238644 6897044 11061747 5627445 160267 2407200 3006760 6303730 139225 285611 6062 7729.4 1492306
(3S,8S,9S,10R,13S,14S,17S)-10,13-DIMETHYL-17-[(2S)-2-OXIDANYLHEX-5-YN-2-YL]-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 1339371 1253757 36837836 34708796 47635432 27522476 2401970 9213494 13536752 23154250 214511824 26872686 21747080 312804320 153926608 126371864 6062 7729.4 48763
1-EICOSANOYL-2-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE 15158 42418268 15158 82377 15158 15158 15158 112697 284928 913802 11784911 15158 252423 7533225 15158 277695 15158 26367 23382
(E)-6-HYDROXYOCTADEC-4-ENOIC ACID 26235448 9293363 54557192 135702240 31637848 91366720 40234556 47815120 23903736 2419155 16238178 20095582 342610016 321876064 7867149 50277060 196069 193741 244251
2-PHENYLACETIC ACID [(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-DIACETOXY-2'-KETO-3',6',6',14'-TETRAMETHYL-SPIRO[OXIRANE-2,10'-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13'-YL] ESTER 2057012 1866840 4596969 10746029 559209 2692866 1191013 5458616 504124 4306692 4896259 3311857 1135088 3844770 6009193 9027760 174279 180433 487710
PALMITELAIDIC ACID 2206992 4853177 424020 593392 2136068 24661282 262938 7366025 1526299 1798429 2505739 6302712 4783833 95484808 475892 6978085 51596 234380 49181
(3-{8,8-DIPROPYL-2-AZASPIRO[4.5]DECAN-2-YL}PROPYL)DIETHYLAMINE 1121103872 19709494 26628 26628 26628 49671 26628 87721 2587915 3084097 188974 26628 534664 26628 32223202 26628 72402 215349 26628
N-[2-(1,3-BENZODIOXOL-5-YL)-2-KETO-1-METHYL-ETHYL]-N-METHYL-ACETAMIDE 2291509 694181 2594084 1408892 4016940 2391451 2410698 11743046 2887613 5278813 6189751 1879170 1881119 3078073 2818612 864978 32919 29785 4253.35
VITEXIN 17488916 35570 641386368 82140 33360330 35570 8113658 35570 3899997 278704 14347111 35570 3859008 2439200 4075807 35570 6062 7729.4 4253.35
(5E)-4,7,8-TRIHYDROXY-2-(2-HYDROXYPENTYL)-9,9-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-OXECIN-10-ONE 31676692 16280483 566656 22793902 25507190 5244048 167809 5602013 221668592 18609546 95067360 6944785 19733934 6381056 28000796 4730828 6062 7729.4 4253.35
PE O-16:1_20:3 10947 20283662 10947 10947 10947 10947 10947 10947 10947 10947 75623 10947 10947 582920 10947 39304748 10947 13361 14251
2,3,4,6,7,8-HEXAHYDROPYRROLO[1,2-A]PYRIMIDINE 4944653 815821 7046531 13262797 15144316 18907748 12224968 21707128 11152026 12450309 4837860 8170052 2752373 5553003 19016252 7780118 1327571 171310 36625
N-(2,4,6-TRIMETHYLPHENYL)-3-BICYCLO[2.2.1]HEPTANECARBOXAMIDE 55203 55203 61760300 24778384 256185 687132 148844512 762693 435017120 282992832 1606340 318015 4971748 316239 296997 1533537 138312 225113 55203
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}BUTANOIC ACID 3369104 1268448 2559459 619606 2694657 32557338 1447153 4453261 1650689 3353443 2140845 8315877 128051616 29208610 443154 1691690 17927 7729.4 105797
[2,3-DIHYDROXY-3-(4H-IMIDAZOL-4-YL)PROPYL] DIHYDROGEN PHOSPHATE 267302 5949951 172651 108282 202003328 5758921 33189522 225714 3826302 2840825 510553 255713 23830470 2848471 68297968 149614 604762 407703 1728037
5-[({[5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYLPYRIDIN-3-YL]METHYL}DISULFANYL)METHYL]-4-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL 8995393 4481061 432366848 6808370 12700656 2492024 167399456 6435048 139304464 50739872 81161216 5787800 1014488 14310660 580725184 829873 5335337 1686426 522802
(2-PYRAZOL-1-YLBENZYL)AMINE 647010 5711 54534 27838190 5711 106519 2791895 1375567 2760429 2655852 72438 5711 5711 5711 493110 5711 48084 53514 5711
3-HYDROXY-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTAN-1-YL}-3,7,12,16-TETRAMETHYL-17-OXOOCTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YLIDENE]-3,5,5-TRIMETHYLCYCLOHEXYL ACETATE 48230892 5216716 246467664 293898912 81902136 99108112 56506844 81926264 167353696 136832720 80538840 142291488 7577481 33394458 22875738 159934512 6833 28633 6803
~{N}-(2-HYDROXYETHYL)NICOTINAMIDE 9996074 6991647 3856727 3288099 1363546 705717 13909606 2557716 7344080 9733922 47320640 169199 792208 10662465 5810240 2757644 95493 215650 4253.35
8S-HETRE 16932084 11534050 7618298 5520944 13401927 8598512 940786 2005724 250534 496848 2484796 8224074 35503716 13591528 1582232 2842203 7288 7729.4 4253.35
(1S,2S,9R,10R)-3,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADEC-7-ENE 78744816 12901873 3403673 9292326 5535475 393633 1331973 389769728 3645246 16408521 1016229 2698768 18437666 63069 4163140 175265456 70748 85220 51277
TRIMETHYL(2-{[(2R)-2-(OCTADECANOYLOXY)-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 10768 1880815 383030 1453266 10768 2111745 10768 10768 615743 750944 1427779 91970 237842 1697521 3881819 284127 12417 10768 14882
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID 195397424 159290560 40598876 636364 91305208 11922503 164958384 26125102 34089684 7998073 59324832 21864266 220296400 237894848 272458464 87552016 10950 288919 8642
2-AMMONIOETHYL 2,3-DI(HEXADECANOYLOXY)PROPYL PHOSPHATE 2129615 8149 8149 62192 8149 276656 8149 46626 8149 164826 342774 8149 8149 702838 81110 384758 8149 26214 4253.35
3,4-DIMETHOXYPHENOL 5096457 9841737 24756142 50754476 15031861 21363060 11451238 85817208 4371337 3952351 6770393 971538 4416418 962948 2712577 4304751 246666 748601 146022
NICOTINE 1684282 81520 23762192 7595825 571293 889895 42293448 97603528 632025088 17684726 2108915 9926275 2326966 554678 1123417 445125 96673 255248 81520
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 15160396 514693920 11595731 11192683 13049268 25103726 1957290 7772106 16095134 28383834 512118656 2686344 9992518 324518176 2945434 9518861 347551 1642942 111877
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE 25379 25379 156413072 2687320 11029846 3605270 144201008 22878956 446118752 10919298 2823316 10802602 6197955 2183011 3925920 4023703 25379 77199 620648
PHENYLEPHRINE 96706 96706 1560783 210520 96706 9313806 748996 1294443 61152808 20917630 464090 1132857 215236 96706 5513844 471280 96706 297142 104330
1-METHYLINDAZOLE-4-CARBALDEHYDE 855476 2146735 29849220 13095271 15898369 17273210 39786796 70391616 55028316 41536520 25977814 12881587 125234312 47483620 12749365 15009031 34971 135224 330936
ANATABINE 3895589 2598580 5148589 2033590 3137468 1118806 7322686 5248437 4168091 260586 4954811 21801904 6036529 290794 1794434 1853236 198044 77265 66070
3-[2-(DIMETHYLAMINO)ETHYL]-1H-INDOL-4-OL 1974497 30793 3136729 633309 600594 9568682 1051354 3039824 3647913 71525312 1272356 2266006 6377090 329031 5769393 2927287 95817 30793 4253.35
4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDE 105659040 164495152 2928446 77789912 20347746 93876560 27097 441608640 4903859 38265384 653223 22859098 4096558 10810085 382276256 47264936 6062 7729.4 22902
(25S)-3-OXOCHOLEST-7-EN-26-OIC ACID 12103328 794964 1114842 4652118 991140 3039453 6264192 93189256 16114603 18988502 41785532 70552240 6896774 1581667 4870532 6845371 6062 11822 4804
1-(9Z-HEPTADECENOYL)-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHO-(1'-SN-GLYCEROL) 1025267 29107804 10787 10787 10787 58520 10787 41983 10787 556498 25684266 10787 471004 5562799 10787 32035 10787 17104 4253.35
N-ACETYLNEURAMINATE 14456037 4379791 11060 237958 148152 11191836 4697643 396949 4481761 179225 3722890 47917808 7108372 1249390 339944 478881 6722 6971 62788
ALPHA-L-FUCOPYRANOSYL-(1->3)-[ALPHA-L-FUCOPYRANOSYL-(1->2)-BETA-D-GALACTOPYRANOSYL-(1->4)]-2-ACETAMIDO-2-DEOXY-D-GLUCOPYRANOSE 2480791 410885 40889 6166566 800197 9819672 3563787 1275129 213854 1098416 17285078 1332130 9659476 243327 1102444 13985015 6062 5668 4253.35
1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OL 5970505 11457004 680544 2237581 651622 2732390 74322 3731515 1801279 8908965 3383995 12182242 3115487 3398835 2573515 11236350 109614 454124 81818
4-BUTYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER 21304 21304 61760300 24778384 2653427 687132 148844512 230703536 435017120 282992832 1606340 962795 1127086 239531 473621 215288 122526 197944 21304
2-[[4-OXIDANYL-1,1-BIS(OXIDANYLIDENE)THIOLAN-3-YL]AMINO]ETHANOIC ACID 356960896 422402176 5860331 332421 78958 305196 2361600 13884941 648145 27736 170188 349724 2834072 374650 57925192 5637827 6062 7729.4 4253.35
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL 21280674 1129684 23617988 17235286 171340 7133909 16060944 29456976 17302934 30914510 24534484 27029220 4363971 10337291 5373125 20634840 34333 193795 58661
(1R,10S,13S)-9-OXA-4,13-DIAZATETRACYCLO[11.2.1.0^{1,10}.0^{3,8}]HEXADECA-3(8),4,6-TRIENE 926442 135898 27810318 792190 4462778 1120103 160382928 90733552 3042309 2913295 2614593 720463 1262086 363014 740257 1309203 82649 24444 4253.35
3-(3-KETO-2-METHYL-2,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL)PROPIONIC ACID 3961878 6064349 29295580 216414688 10019093 41488916 2609277 9534587 11877480 5036001 5643003 5940685 3695287 5277493 3577137 2264967 6062 198756 4253.35
5-(HYDROXYMETHYL)-4-(METHOXYMETHYL)-2-METHYLPYRIDIN-3-OL 9556781 3907697 498894016 88051464 5036002 11146131 8164774 18610102 6606310 21114552 1763209 10992152 36179296 51936108 2223165 5816328 4250497 1070736 662808
(3R,5R)-3,5-DIHYDROXY-7-[2-ISOPROPYL-4,5-DIPHENYL-3-(PHENYLCARBAMOYL)PYRROL-1-YL]ENANTHIC ACID 9370289 1039334 1505955 16734984 17356100 13845809 212123024 70404232 1964764 2830509 14587406 9256746 75097 554823 954311 8830034 4995 11342 3085
2-METHYL-5-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE 1465302 97245 55117448 6591879 734323 2051205 131978664 376009632 7822218 10592430 936607 15931960 2326966 725041 1220728 404367 176257 226865 74532
N-(3-FLUOROPHENYL)-4-METHYL-PIPERAZINE-1-CARBOXAMIDE 15077481 1274084 2950452 2765322 21172880 1225538 5654056 14196401 7540045 6765127 11451865 12869818 14603115 11174822 21707272 12642038 274634 2492247 140987
CYCLOPROPYL(3-PYRIDYL)METHANOL 47224968 3968399 1341343 1278385 45713536 5386456 4865434 2779121 4517608 1617278 4075778 3845857 11871799 16434180 2101542 913007 85919 214291 18256
(3S,5R,8S,9S,10S,13S,14S,17R)-17-GLYCOLOYL-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE 187098 8790 2909563 160900 435361 7464005 280750 74485016 3117956 5022322 1997699 69455640 1996762 3504478 2608839 118355208 6062 8790 44477
2-(2-METHYLIMIDAZOL-1-YL)PROPAN-1-OL 39419500 4311870 2868145 5350972 33271510 46734336 75397248 16780628 33302778 64452268 9630846 64219168 1147833 42517476 45481324 37641856 156427 137350 58809
(6AR,11AS,11BR)-10-ACETYL-11-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-9H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-9-ONE 1156468 3163228 6229083 3459592 4728250 535247 14604610 24060388 3917622 2601348 2737661 2657490 145330 220025 7512401 316863 6174 7729.4 3268
6-{(1S,5S)-4-OXO-5-[(2Z)-PENT-2-EN-1-YL]CYCLOPENT-2-EN-1-YL}HEXANOIC ACID 12194883 14535878 6759095 29070418 5453243 7722512 8523704 9517884 7649653 28153224 3575199 3423049 5223953 4447825 5250469 4466545 164247 321077 700415
4-GUANIDINOBUTANOIC ACID 4984945 888121 1474194 1039838 961329 1480940 2225186 22125580 572271 3199496 5351450 2967696 9114280 1668092 498069 2404081 18114 13897 31664
1,4A,7-TRIMETHYL-7-VINYL-3,4,6,8,8A,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 452482 945933 274595 477390 3548341 801989 2717690 1105019 3894712 6524810 24293764 4420034 2999797 7680941 35106544 18180988 39283 58454 403976
L-ISOLEUCYL-L-SERINE 13850534 5502038 17140744 2613210 8223299 13951911 7146377 20355362 16102966 92937584 4781583 1365618 23597734 29208976 8682266 15555097 39977 18862 25188
ALPHA-CHACONINE 132561 159472 4179206 1106 1106 1106 1106 400044 1106 702762 4451302 25693084 584961 2719958 1106 19017 6062 1106 77815
2-BROMO-N-(P-TOLYL)PROPIONAMIDE 15160057 5463918 11459287 5034424 4830084 25699420 11314555 2639150 12127923 3432948 2763335 10374344 966197 1316215 4630086 1829620 92266 214586 24306
N-(4-BROMO-2,5-DIMETHYL-PHENYL)ACETAMIDE 525222 300580 2030175 4613873 139488 736889 2420674 887241 31741998 527626 890822 1645893 1851809 1373097 727322 143800 139488 148594 4253.35
[4-(4-AMINO-3,5-DIMETHYL-PHENYL)-2,6-DIMETHYL-PHENYL]AMINE 72912920 794733312 83403568 2310458 200532064 1128222 75406456 2884363 88636240 7801678 316492000 1142883 14477480 60251372 25000028 5114473 6062 12493 4253.35
8-ACETAMIDO-7-KETO-2-METHYL-PELARGONIC ACID 28432400 3065927 1585323 681780 170542 466150 441012 725417 871614 2405677 235044 153192 1049004 554940 14446759 1573884 1322251 62884 476669
CAR 13:1 225556080 101429376 593821824 2818477 296696256 77070 166941200 12179102 164344192 4805654 24949600 108254 7773880 678030 67147992 3234579 103983 145423 12171
13Z-DOCOSENAMIDE 99071192 102478888 56309908 20810924 90450888 21783606 36586568 26167358 58638544 30306094 71339424 22792770 68775408 90197200 164732064 31457076 1013750 3491112 1237532
L-TYROSYL-L-GLUTAMINE 54497 309211 236281 343159 303741 233401 451535 394680 200130 847902 1574407 109527 1764361 14724722 308854 141333 6062 7729.4 4253.35
(1-CYCLOBUTYL-4-PIPERIDYL)AMINE 31328886 3347145 592774 461415 2351659 4978913 64290108 88194680 18481058 19709192 15177979 48113808 3331390 10658173 25005726 20027266 13023 8756 11910
XANTHOSINE 5522645 25276 63007 4430110 25276 37650540 25276 63978208 57317 21429596 114297 42190408 1782310 247636 25276 15715547 6062 7729.4 4253.35
1-PIPERIDINOPROPAN-2-OL 1562520 2517277 830148 1041821 1532894 1382024 1227672 3315577 757391 612014 2983114 2561561 865207 2780809 369172 1817282 6062 876609 281496
LEU-LEU-TYR 11003649 849075 22382174 1015012 32579286 10026189 172346 2025663 87056 505022 1201559 6719543 1022425 6708185 117668 1071583 5624 8761 30052
N-(2,4-DIMETHYL-3-NITRO-PHENYL)ACETAMIDE 848263 209044176 21621884 13697875 23252476 3075883 969314 58414368 30634144 3704381 3484006 1005751808 10321651 4443628 3182256 7873111 434102 3837519 451837
4-KETOPIMELIC ACID 46329 46329 2633408 361983 1734765 1066037 46329 12256263 3575413 3205231 4795632 4763354 46329 639341 1694403 767137 46329 326327 174466
2-[2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 701088 750604 1151045 745316 491270 189367 322012 842315 441452 2856841 769183 167938 11363881 1164944 999063 610537 261785 170392 267156
4-METHYL-1H-BENZIMIDAZOLE-2-THIOL 5858166 2523916 4261702 1495015 3465788 4407018 9438919 5746765 7491562 3731291 8799847 3971707 9533096 8056377 7229682 6714816 5267 6206 29901
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 3718515 348627 693715 4277 3199625 4277 4296637 4277 10529381 377848 3085645 3307974 1581596 7230803 1219134 164469 48888 33413 4277
2-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)ACETIC ACID 717370 552510 2076981 225113 181140 85859 7241319 10909887 41272752 36883616 1003040 2262153 2180912 618567 6321463 170286 71194 137644 67358
(1S,3R,4R,5R)-3,4-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID 3941825 605155 199438 125330664 147926 47544184 60979 247610208 358066 60979 970209 15391161 60979 60979 84506 96857 6062 7729.4 4253.35
TRIPELENNAMINE 2450293 57010 57010 5201986 73018 432738 57010 20530082 396486 266201 57010 2849355 57010 57010 399614 323371 201742 214706 197525
[4-(CARBAMIMIDOYLSULFANYL)BUTYL]DIMETHYLAMINE 639332 12426939 609318 623586 297025 2014776 1678988 2749087 2123347 963898 3972036 2266817 5912758 1675425 3269804 2629549 397511 538064 1000226
JUNIPERIC ACID 758533 2467261 59315 1017572 919446 12822074 344700 3983987 534686 368357 1314144 4404646 2516404 43896920 353762 2757735 9315 11589 4253.35
SM 28:2;2O/10:0 7365201 2487539 60777 56374 2720229 120666 5326349 9146 320552 88066 9146 9146 3373813 50418 9146 9146 9146 7729.4 21396
GABAPENTIN 1.25E+11 3576729856 19847058 10001982 4997386 10087462 53106 1680664 3896414 3701189 7042589 3009357 1306413696 6982210 32246308864 6831786 2384102 1320961 53106
ERUCICOYL-EA 3259127 8302216 12026748 23014944 76844712 84044480 21907480 56331108 24894836 21517582 59831456 51709424 9138621 14070251 38137232 28007024 463932 167629 112738
PC 9:0_22:1 10945194 20106046 168823 103541 2348510 388228 9910 9910 196418 325783 5542418 9910 1923732 7616948 9910 108710 11369 15353 9910
CYTIDINE 32271576 8337690 8732109 20426450 29944912 145581424 7202017 45719280 16725180 183569936 9040196 214384048 10373746 20508442 2412098 601314688 192122 61741 4253.35
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 16604489 1398487 15115145 15889963 2640695 7816505 9990116 15597597 1551906 690146 8992665 15535472 2166186 43059124 3154744 2289910 6062 6205 4253.35
PENTADECANOYL-EA 200996720 683585280 275061408 180651200 175576032 281621504 53907244 24225888 167092752 16009991 364142528 190042112 142891952 51050380 296982112 170206352 125175 733398 128589
1-METHYLINDOLE-3-CARBOXAMIDE 319988 3641 2087545 700056 2635133 102027 3641 226789 3641 63903 952778 3641 3641 129236 3641 82157 6062 8827 3641
1,7-BIS(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE 708575 1855294 301070 5064944 141364 764024 1249589 3239707 1262978 58827052 138125440 7447841 1182744 140832096 8556342 29075276 21061 181186 71439
NALORPHINE 34565708 1525411 2843641 9842411 5349297 15167974 26877812 36423260 43471712 151048208 8321743 13945458 4731659 5398645 11547114 329797984 19622 19467 17555
7,12-BIS(1-HYDROXYETHYL)-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIPROPANOIC ACID 80347 133027 2664048 3781250 2371999 173340 2987373 4348451 2148478 2157956 1985759 7368 450875 179548 50731 1673410 6062 7368 4253.35
2-ACETAMIDO-3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID 2110877 101428 251844 373574 360582 1292981 1196543 4892825 40154632 1084180 1568906 1916049 101428 3805973 27554876 26523288 101428 137484 394004
(9Z,12Z)-8-HYDROXYOCTADECA-9,12-DIENOIC ACID 71987704 25461546 35838516 103536080 95008248 136175648 40852080 74247368 128039224 19795530 81558240 101994712 122008752 296349472 108058152 65807436 900543 1118742 148646
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE 1288135552 60223948 1203006976 36872256 262846656 2944056 5611788 472919328 6984855 5417778688 1705701 788812800 94839752 5677566464 1145004 327128640 3064669 5843624 3890066
DIHOMO-GAMMA-LINOLENOYL-EA 15958549 6709691 10369511 3806218 9847885 7396248 3511428 17646922 4564134 6005905 28592150 13645332 3188102 910753 4617035 10178850 10139 7840 4253.35
TANGERETIN 4969938 242520 88327144 110413 2045521 27766408 339194 583785 453217 1936733 171484 19113378 94012 14133112 3893098 3042564 35406 5542 7468
CHAPS 66320956 415271 473883 1625302528 106623 118513416 47980 2192026112 461440 4958507008 183535 768047616 3414046 47980 229638 513251616 180829 384990 47980
4-(CYCLOPENTOXY)-3-METHOXY-BENZALDEHYDE 9352613 4630776 44088256 10621907 24793940 16066959 28742566 36086152 17864058 7878455 12859390 14915358 115683896 69620264 19170274 13480920 6062 21393 4435
3,5-DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE 5605800 10443193 37604060 53566264 8212 2530 2530 2530 2530 2530 2530 2530 2530 2530 2530 5359 2530 11271 4253.35
3-HYDROXY-5-KETO-5-METHOXY-3-METHYL-VALERIC ACID 2847744 1764495 3430406 2150865 694342 7796925 115696 41239920 4503770 4975498 1897939 7061995 4462089 1828227 6698576 10271146 335105 167832 22287
2,2,2-TRIFLUORO-N-(2-METHYL-5-NITRO-PHENYL)ACETAMIDE 250900 199107 74384272 9208288 1510495 2083347 6974 6396553 2391399 456202 321038 2268814 395627 1629511 52588 602257 238186 70836 6974
(2R)-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]PENTANEDIOIC ACID 166331 374942 274948 381079 405478 37989752 1679278 2733025 273326 1601142 817864 3483098 76985760 108320264 143861 3908363 19074 21596 62829
OXYMORPHONE 14346 14346 1385637 1685185 14346 14346 475311 4776297 5432917 6187461 14346 14346 308494 14346 15998705 1245897472 27842 44307 14346
MUSCARINE 6278696 887390 763307 1644206 225797 340124 2005598 2323079 39230072 20222506 5317772 857238 2863018 962992 1134261 1999049 81950 206771 36369
QUETIAPINE 9363044 2811973 37656 67711 48076 6020 1329293 591583 70211 30565 6848 6020 6020 45901 2288611072 2361391104 6020 9847 6358
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID 4764270 332997 3126394112 1582985344 193309472 68073968 3331549 117507032 43995904 170956176 3014193 86645888 9946654 135981792 176091936 22228230 91868 211261 3880
(13Z)-ICOS-13-ENOIC ACID 240423 3428334 2006212 4704642 2804859 2576072 2133928 97413 491402 907032 2618392 2034340 20685354 31735538 1573223 3437723 7532 17520 4111
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE 3580212 23369 3030578 1910594 65629344 8288151 70402528 907832 115718 2298081 3732938 19264346 23369 3266288 20082900 2636101 152209 64334 23369
5A-(ACETOXYMETHYL)-9-HYDROXY-1-ISOPROPENYL-5B,8,8,11A-TETRAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID 1388924 1730812 10366444 59033336 11876066 33013158 2278220 7613098 41305568 73585136 36889648 161104176 32992214 343077344 153335520 145704064 81190 1685343 32368
1-(TERT-BUTYLAMINO)-3-[(2-METHYL-1H-INDOL-4-YL)OXY]PROPAN-2-YL BENZOATE 726626 117995 140925024 22602 13185 13185 477437984 2585421 344287968 122187984 54439 13185 1666732 13185 75126 13185 72329 68419 38031
(6-METHOXY-3-PYRIDYL)AMINE 613534 1078091 971129 391825 865940 615499 365066 463819 388496 987305 131299 700856 434872 745564 40294 250250 392440 141415 40294
L-ISOLEUCYL-L-LYSINE 7312 3507541 454574 65904 1037744 568900 7312 1713751 53509 202879 7312 1911694 383424 42232848 7312 111590 7312 7729.4 9087
(6AS,11BR)-7,11B-DIHYDROINDENO[2,1-C]CHROMENE-3,6A,9,10(6H)-TETROL 3512182 60497 12031497 55137 8677313 55137 3392110 77734744 4172723 9181918 24045068 55137 2148630 124455648 219379 55137 61300 234921 342834
CIS-VACCENIC ACID 60435332 56600124 5040802 9072203 102559808 947329024 6280121 444722592 16203069 5256957 7662683 225738512 240932800 1800200960 6039000 121298320 51024 79437 10483
2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDE 1389451 433033 294666 253785 387160 73562 284715 389407 478173 130243 692989 482749 441614 323950 297184 1026895 128731 84131 203270
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(3,4-DIHYDROXYPHENYL)ETHYL]PENTYL] ESTER 3189427 72319 647504 19765322 503490 35681888 2903010 31627634 1623077 35139072 11695027 85490416 545728 16606816 1207793 322431872 92693 112767 35132
4-HYDROXY-3-METHOXY-BENZOIC ACID [(Z)-2-CYANO-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-2-ENYL] ESTER 1114655 130090 158083 121877 167328 102661 25418786 2239191 2243705 796799 2989784 880988 134650 422025 5104594 6296 6958 15784 6296
2-AMINO-2-METHYLPROPANE-1,3-DIOL 416345 3909581 6207441 1934649 1769305 1700388 1311344 1274903 2213580 441185 1425020 1068813 1330119 3626039 6204398 2027490 393007 13495454 1907488
2,5-DIMETHYLPYRIMIDIN-4-AMINE 3683143 19001596 5429879 23889428 17274012 10596507 2509430 21217420 19406162 55049748 6372233 11810522 23114066 5995232 4810126 42088320 7677263 44639800 51755520
3-CARBETHOXY-4-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID 282617 8000 1174461 301547 864251 898218 646801 8547731 609754 1003481 5702609 17614542 650129 516022 303089 53240 6062 18595 4253.35
2-AMINO-9-[(2R,3R,4S,5R)-3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-6,9-DIHYDRO-3H-PURIN-6-ONE 5602059 6925953 6860 1017340 6860 2667992 6860 1336490 65843 230125 32162 3604545 665243 1750383 112750 1904805 6860 7155 4253.35
METHYL-[4-(3-PYRIDYL)BUTYL]AMINE 93700 2541250 25021472 27881056 6254520 20048914 50012700 292521600 397705184 298898016 3148693 6081980 5119399 3291301 6889817 1445666 115582 200842 147994
2-[4-(DIFLUOROMETHOXY)ANILINO]BENZOIC ACID 6855 6855 199693 6855 6855 6855 44220 213511 6855 6855 6855 122195 6855 6855 6855 46511500 6062 11444 4253.35
1-OCTADECANOYL-RAC-GLYCEROL 4788 652580 103659 1658832 4788 4788 259174 292452 617801 133868 101648 294604 84542 309923 180951 1050658 5208 9162 4253.35
L-SORBOSONIC ACID 43848 122161 12964 12964 281494 67336 230922 14904 81899 12964 179264 12964 48484 12964 12964 12964 6062 7729.4 4253.35
METHYL (4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOATE 7707304 2325811 7766180 2440490 19664698 7367382 2791147 18030722 1385725 49866248 5321600 3428910 35331260 956462 769541 3179536 8718 17544 4253.35
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID 6634696 6522123 7816112 27345378 2412751 8234079 38142784 6641041 9900039 1649796 2452379 604674 4578579 1646870 3317988 4410805 429218 538505 174866
CAR(7:0) 13671172 8139062 906140 421368 5180227 29488 3066393 144265 3855048 442479 1279566 771130 7151419 29488 14407391 613991 58560 53089 46362
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL 7721 53448 41667 2265616 121676 2943004 213799 1561044 71926 62667 42157 86389 1889097 12727 2947994624 3479660544 6062 7721 4253.35
2-[2-[BIS(2-HYDROXYETHYL)AMINO]-N-(2-HYDROXYETHYL)ANILINO]ETHANOL 2679716 2686291 1936910 1369790 7099878 3404491 1662306 2156052 4486602 5808423 2198738 5606941 5363408 704877 984146 1245068 152726 48536 4253.35
CURCUMIN 1597474 2120230 5212476928 4963975680 8626208768 829217600 167522 125019 2363947 1706369 4862173 4027 8141770 196879 260867056 414469 81622 194871 4027
1-(3,4-DIMETHOXYPHENYL)-2-(METHYLAMINO)PROPAN-1-ONE 1214149 5119456 26546450 4354450 3602355 401958 56935568 8931918 250143424 168930896 1125142 12868281 79923928 34090868 390738688 27440506 289583 119164 500339
PYRIDINE-4-CARBOXAMIDE 740596 51125 402207 220570 51125 367809 51125 792689 957821 2561639 2367198 1395423 51125 1578486 602170 1056653 186157 273975 51125
2-AMINO-1-(2,5-DIMETHOXYPHENYL)ETHAN-1-OL 33495416 561433 48188836 138193056 25584090 3466621 62046300 253589664 72130208 11393557 69408136 136818128 7494436 22929320 14718847 342456 95210 2198741 3762931
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 12532633 14948499 10977216 3180045 2503240 4994151 109108 2451603 4178053 2505805 5274592 27406154 593520 13560140 1150427 83827968 37152 1417911 73553
(3-METHYL-4-PYRIDYL)AMINE 1616175 295504 11779590 7685482 3059777 452692 5168644 7861092 2501036 2370016 13399847 7694929 1701152 5456758 1510566 1668129 53647 250973 396758
1-TETRADECANOYL-2-HEPTADECANOYL-GLYCERO-3-PHOSPHOETHANOLAMINE 13908936 508219 109651 4255 4255 2002273 4255 4255 4255 10822627 2162288 1810375 869167 25081344 4255 10768358 6062 8402 4255
9-[(2R,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]HYPOXANTHINE 18221462 115208 1824507 3011264 889 138902912 105942 260992288 920781 107671440 89310 73392336 406029 889 55775 212351584 889 8398 4253.35
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID 227483 187220 3977688 2513482 15880935 1664120960 754175 9740033 2958147 2088343 2268231 1385736 353802 62585 1182764 9729 6062 9729 50436
1-(3-CHLOROPHENYL)PIPERAZINE 15840 3767 36812 5474 68576 194669 13366128 22769202 183680 50156 94106 47755 17460 3767 10325 7425 6062 11828 4253.35
CER 18:2;2O/16:1 3797911 5728406 85424904 22501444 1734764 11663820 4739176 698025 3018844 20949556 28946114 20027744 130678 101515184 20258126 3521852 7037 10130 4253.35
CADAVERINE 16235889 71294 1910207 89959 580813 6236998 2061692 4185254 1758171 1125289 1124238 18434494 15958373 20556350 8585768 14328115 7691 6944 13918
METHYL(TETRAHYDROFURFURYL)AMINE 104624 5329001 8461578 1683538 2801497 104624 104818 957267 2327192 568675 2084409 297431 134550 2537026 28374820 1834679 104624 338514 358392
2-(2-KETO-4-METHYL-1-QUINOLYL)ACETIC ACID 150550 57992 2595770 408708 284832 130997 928272 1598166 1594145 1949273 118767 2608630 811706 421128 76319 483102 6062 57992 4253.35
L-HISTIDYL-L-VALINE 70914984 39148972 16602664 12864472 23067940 29816564 14950956 42432520 16043233 93091576 42356896 54400172 246327632 167283088 20006852 29988392 6062 7729.4 11464
PE O-18:1_20:4 10440 73731208 129901 10440 10440 56776 10440 10440 304403 10440 1745622 10440 10440 12204685 60679 43981 10440 14036 56483
(3S,4R)-3-(CARBOXYMETHYL)-4-(PROP-1-EN-2-YL)-L-PROLINE 14074303 161119 78537432 29673556 3360565 247419408 145749184 691384384 1684958 1843160 3188889 22507950 2674347 4117502 14868187 2444434 54402 114019 140511
TRIS[2-(DIMETHYLAMINO)ETHYL]AMINE 13074471 3719 9060486 19421970 1748574 4198075 5523648 33183220 1086326 2361405 43354412 90299320 3954408 2687296 3774515 84290008 5937 8136 3719
2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-5-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMONE 936547 871719 859811 3251 2536881 25687 3625318 3251 114126 41046 4310461 13472 3251 6444 3308327 3251 6062 7729.4 6672
4-FLUORO-N-P-PHENETYL-BENZENESULFONAMIDE 2148882 35890008 1443126 3883318 2872219 1745806 4933853 12136356 3166025 3250653 3489178 6488920 2031363 3477094 1234565 3266923 123966 571127 267761
2-METHYL-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE 84617 155585 17337522 3470116 2409312 1520542 46277528 78382960 96652848 60306800 4539534 4231392 1150697 219496 4519799 3082291 174713 193662 27245
5-(5-HYDROXY-3-METHYLOL-PENTYL)-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 1621487 2083183 7209492 2345341 9164976 528482 13785186 7756945 6458332 5225151 48267692 109328840 413279 7052766 1747539 1051569 13777 11067 14425
ACETIC ACID [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-HYDROXY-10,13-DIMETHYL-2,16-BIS(1-PIPERIDINYL)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER 28932818 55662808 16529527 4305333 29249678 54856184 12140913 345678208 49519908 13701373 112270592 1047299264 29251866 442667 44100080 11509394 809 2843 3977
2-OCT-7-ENYLGLUTARIC ACID 809874 847137 4236569 13993628 2047252 3152438 938041 3180767 2608058 2873396 1995002 1494271 469784 1615717 583599 4016621 97960 823925 422714
6-(1,2-DIHYDROXY-2-METHYL-PROPYL)-9,10-DIHYDROXY-1,2,8,14,18,18-HEXAMETHYL-5-OXAPENTACYCLO[11.8.0.02,10.04,9.014,19]HENEICOSAN-17-ONE 6271540 9766727 20196018 25786394 976642 3556468 2821791 43693372 5548472 7827686 1571615 90660704 894311 2029506 4296305 15567571 6062 9419 4926
1-(3,4-DIHYDROXY-5-METHOXY-PHENYL)-7-(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE 849872 497647 5469343 4324649 2196529 3770733 754395 5425800 3359194 7284674 1522623 1939730 801034 6073472 617626 26139872 35358 27241 13804
3-IMIDAZOL-1-YLPROPIONIC ACID 48019 1372079 28683034 21585522 48019 24975544 806857 3022192 569483 916937 738869 1278516 2692125 24521042 48019 70940760 48019 317052 88472
13,14-DIHYDRO-15-KETO-PGD2 62884808 6434096 6012958 917316 3562694 767774 3010573 3725224 1527654 14329518 4062909 2653158 10813151 2823571 6306493 12028603 156475 2767131 52339
L-LEUCYL-L-PROLINE 6750478 79114 1034220 27779940 13726360 58060400 30504996 21668814 40167220 7423011 33509190 63512708 1235760 59905096 25112064 53036668 7643 7873 6695
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID 4583 125926 155481 88453 1551765 4583 21933348 44163 407108 4583 19772888 4583 4583 4583 4583 4583 6062 7729.4 4583
O-(3-TERT-BUTYLPHENYL) (6-METHOXYPYRIDIN-2-YL)METHYLCARBAMOTHIOATE 251608 683785 4023972 655846 2015866 788775 7598598 9388474 1034149 5808305 1565695 1732537 413268 2069199 1277909 2692400 255065 97700 453319
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE 27639 12547 6837734 97977 1098706 79290 181857 45549 115802 87279 32446 12547 53990 12547 23740 42650 26391 12547 4253.35
3-(M-TOLUIDINO)PROPIONITRILE 2152655 242482 8286253 387942 1479788 997997 29382564 15619328 12133982 6936957 419503 75215 38709 1417987 278484 497982 158817 91731 38709
CAR(6:0) 20968060 3609598 7811684 3817101 5363974 7930 2845214 1625723 47909028 5023784 8778059 958461 1319708 168510 1490726 1207606 35396 25425 7930
NAGLY 14:1/18:0 6235761 1472605 3335077 4229521 5407223 1528076 5081431 811431 2833573 5431121 976978 2940041 2021455 5905412 1798725 532769 6062 7729.4 4253.35
{2-[4-(2-BUTYL-1-BENZOFURAN-3-CARBONYL)-2,6-DIIODOPHENOXY]ETHYL}(ETHYL)AMINE 385 385 385 385 787688384 575224512 385 385 385 385 385 138649 385 385 385 385 11215 11861 385
15-KETO-PGE1 20628092 9627240 40191884 49959648 52592084 8675753 62674972 30079076 21001876 6669502 120586440 85338856 29659136 14083251 46004564 2456844 6062 7729.4 4253.35
4-(9H-BETA-CARBOLIN-1-YLMETHYL)-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLIC ACID METHYL ESTER 230801 155989 392011 303291 61365 35453 439457 5371264 6338858 1064787 215583 134409 4024 4024 828091 1049836 6062 13620 4024
2-(DIFLUOROMETHOXY)-4-PYRIDONE 340595 137694 1788045 4613873 2725662 1917979 2283234 1258612 4544030 795860 1910023 1965222 137694 295225 616302 164072 158251 137694 4253.35
SM 28:2;2O/6:0 5857958 20780154 1116998 9333 4877930 490705 4648863 621085 227119 164124 3409150 1220743 43798208 2143126 2099896 9333 10786 16347 9333
3-(4-NITROPHENYL)PROPANOIC ACID 15659297 8864975 657924 1269487 2439072 3884194 2857941 2919831 1902671 1488278 1880659 2300489 435608 1104246 392309 1045885 68719 3744043 213246
N-[2-[[OXO(PYRIDIN-4-YL)METHYL]AMINO]ETHYL]-4-PYRIDINECARBOXAMIDE 7903 7903 7903 7903 7903 165454 7903 7903 7903 7903 37348 7903 7903 7903 19358 7903 6062 7903 9865
N-[[1-(2-METHOXYPHENYL)INDAZOL-5-YL]METHYL]-2-PROPYL-VALERAMIDE 1155962 974608 2754246 5239832 2625047 817193 3456351 71022936 4454408 22225138 8465713 3435494 158345 346114 2270716 1691026 2127500 7729.4 9469
PC O-34:2 752034 123969736 11172 57813 1734048 66284 11172 107029 3231478 1338140 20105720 94796 1355263 211594864 11172 550704 6062 11172 4253.35
N-[1-(6-KETO-4-METHOXY-PYRAN-2-YL)-2-METHYL-PROPYL]ACETAMIDE 2811918 495687 2784300 2070769 1253705 8054635 8065058 4448665 11686197 3033102 1127839 1792434 1971496 2617950 445576 1600169 74491 219630 73274
ACETIC ACID [(1S,4S,4AR,8AS)-4-[(3S)-3-HYDROXY-3-METHYLPENT-4-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-2,4,5,6,7,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL] ESTER 173190 920431 3920616 10839509 4004124 2766809 3528117 2714313 5003751 1349187 6808509 4136812 928465 1488327 4011643 4613170 143886 226265 26996
N-(4-PROPOXYPHENYL)ACETAMIDE 55600576 78210000 3653554 4166421 2167051 6429744 3527644 10383171 4718689 8064087 1159884 873358 5411872 4150026 579722944 3068368 5346674 772368 401239
ACEXAMIC ACID 1054271 1732124 1952487 1744324 11959318 4485675 1371758 384347 1576169 2453682 3633007 13194891 137973488 23506372 2752987 1016980 2217531 2090331 2273706
MG(18:2) 1617338 238797 3336802 2260152 889879 2489080 259911 740610 6942901 95627 36983632 1239680 3688485 66790444 8186724 7399771 120552 50143 119305
[6-(2-FURYL)-3-PYRIDYL]METHYLAMINE 1259245 288228 111277 611210 2176805 167827 4806704 33238164 1803709 1074789 108227 642834 11290035 1245246 2925212 770282 6062 59108 4253.35
(2S)-1-[(2S)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 222487 610340 1000487 13756460 157449 10624155 1171048 5202738 6425981 3880742 3041561 7512629 4907521 32462922 1474858 46588052 6832 590 4253.35
PALMITOLEOYL-EA 15771221 20754658 15033348 23258656 21195058 53764364 9466620 47391788 20395540 1546752 41718976 23341216 32677434 26442626 49900376 16626847 470138 1322602 510534
6,7-DIHYDRO-5H-ISOQUINOLIN-8-ONE 201257 233973 1628096 10042350 375568 4895900 562662 5910175 566761 2921889 10072699 1129956 52132 22832588 130373 25105708 63817 168342 52132
4-(ACETOACETYLAMINO)BENZOIC ACID ETHYL ESTER 63192960 9371465 1450864 8927969 228363 754462 437669 7867842 1890256 1367298 141902 6044354 55597 16601 559532 1045572 114838 195632 16601
(Z,2E,4E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENTA-2,4-DIENIMIDIC ACID 9370 7923 5163402 5807440 216575 172923 2726041 8685333 2865376 331226144 3813123 10740694 7923 11693446 3103458 66517840 6062 7923 4253.35
3-(1-METHYL-2-PIPERIDYL)PYRIDINE 229973 229973 299971136 634096 81063160 8143021 762913664 646629 257060256 839813 3687495 2037833 379495456 4457786 1556478 741553 229973 1471296 4253.35
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID 7222210 112042 3312860 127403256 10649187 19464194 6842695 14447600 4712013 9071517 1757864 14458679 1490339 5280309 3051061 65960368 69037 57542 26050
N-BUTYL OLEATE 6636752 2203526 6046892 1810608 3171169 379811552 212286 46855776 750878 13986941 2564619 11087700 4552610 1712672000 686202 48037188 23123 20113 4253.35
2-(3-PYRIDYL)-1-AZABICYCLO[3.2.2]NONANE 4185153 17612 6622967 24391550 7820020 4413161 5302851 7658817 2998808 29850304 10827848 9470861 6779942 8283324 2694280 3266134 35960 97172 17612
N-(2-KETOTETRAHYDROFURAN-3-YL)LAURAMIDE 55142 55142 393695 55142 389121 4594168 1514768 3180987 2057848 914892 3999709 15307279 55142 1000948 813786 10332102 111481 55142 4253.35
BISABOLOL OXIDE A 35110328 84772224 14628045 2181545 23440416 2768973 11648658 16171711 20813538 23232288 132217096 26785638 24333678 59232968 19000580 27400734 6062 7729.4 10099
PC 15:0_21:1 3388122 186052400 769143 3129938 8273031 732549 25312 508243 7305659 6191323 80151664 74168 15618038 127924760 70998 2834027 75503 96352 25312
2-[1-[(3-OXO-2-AZASPIRO[4.5]DECAN-2-YL)METHYL]CYCLOHEXYL]ACETIC ACID 437144096 157366 1230084 919104 207939 13312569 1162086 7979761 29210986 37052460 376418 15213895 3086208 13831033 5632785 134829 54926 213643 72064
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-17-[(1R)-4-HYDROXY-1-METHYL-BUTYL]-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 1415216 6775931 4086574 4261439 884035 13197282 2342760 10759503 5452498 19013490 239625 4632801 139374 8845461 247085 291155 5211 10130 4253.35
L-ISOLEUCYL-L-ASPARTIC ACID 2370149 88925344 7966563 162586 9182921 10314889 1509518 257548 2564843 2477528 7660174 2586452 16792016 29841124 1813231 2638654 32197 886 76347
[5-CHLORO-2-(4-CHLOROPHENOXY)PHENYL]AMINE 10268 10268 10268 10268 10268 10268 1688709 96595 10268 10268 10268 10268 10268 10268 10268 10268 6062 7729.4 4253.35
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACID 365234 1717542 8039874 7241042 5446294 7255807 38053760 7298221 7615306 39290320 10361692 4527562 5258462 112880568 5785809 14367147 208460 259489 69672
BENZYL-DIMETHYL-MYRISTYL-AMMONIUM 21522498 12699470 347638720 593578048 204987440 219229680 249424768 511372832 1376523648 7220132352 313607680 445829280 217782976 148213920 335837984 315056064 328581 48437612 272795
6-MALEIMIDOHEXANOIC ACID 7201626 922210 6658199 1281590 2877969 32009390 77314960 7045144 1959267 3170350 2034035 2146682 4077715 1687569 2861792 470016 70521 121365 46364
N-(4-ACETYLPHENYL)-2-CYANO-ACETAMIDE 4548612 50811 50811 50811 2602858 6531073 78883376 2456908 11989020 623770 63022252 12675794 1855879 50811 78703 109463 6062 7729.4 4253.35
2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOL 14359747 5069050 7737448 3090881 4356252 4052686 3021069 4661517 2924532 23244318 54099140 31973410 4422881 1773654 4171555 6945154 510341 505650 405587
6-AMYL-4-HYDROXY-TETRAHYDROPYRAN-2-ONE 156559872 3482581 2730963 1813725 93705264 761149 39477172 5354189 997829 32862344 71704112 27351288 1594919 1614950 26220432 1331325 913469 2124731 1939449
PIPENZOLATE 16964582 55127 126519400 7351196 10195366 1359709 56809716 2875173 79181464 68271560 28134118 3656775 47683828 10142451 33177898 13080401 79357 176812 55127
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE 69160112 14180213 28893482 52243236 153345 147990688 2116216 170351264 28869440 105999304 2949051 32672126 7353382 38897424 3399548 55756348 42954 43767 6439
6-CHLOROTETRALIN-1-ONE 48136 103162 10758863 65819 48136 48136 71198 48136 48136 48136 48136 132455 48136 55381 48136 48136 115625 79691 49231
5-GLUTAMYL-ALANINE 248434 186672 441233 14983 1017731 437431 78158 858957 21429 872861 43653 95310 34682276 4989164 23176 660887 134184 19741 228434
10-NITROOLEIC ACID 19906158 339844 1384742 511180 720103 167772 329830 1589997 1013582 948262 636797 96284 3528320 325841 451664 324491 155467 261487 96284
2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID 94116008 2187819 971685 872239 361155 489804 3248878 6324417 2359791 1471889 916976 2603410 525457 1618409 4747336 940577 780097 576992 2938544
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4AR,6AR,6BS,8R,8AS,14AR,14BS)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4,8A-DIMETHYLOL-1,2,3,4A,5,6,7,8,9,10,12,14A-DODECAHYDROPICEN-3-YL]OXY]-3,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-4-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 120080 32654 449429 890544 107344 316214 141073 280631 1317417 858360 892814 80045 121158 279110 73868 2953793 6062 1098 4507
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID 4400965 4167635 580094 16391051 5250733 1758000 9695982 12526582 6744046 1985219 6701187 1496032 77286 2329734 1594890 6773903 241503 314864 4253.35
5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACID 3575764 3650126 61779096 445301216 20030428 25050544 2426693 45084876 11941319 25916226 8145187 41596468 3912861 16054246 9371593 8513266 100502 361388 40665
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 45994592 773459264 4912326 8861209 63618528 17532174 1387717 11621251 80387320 54618316 1538306688 13758891 49365420 923157184 11913841 43286760 1000028 841461 106601
(Z)-7-[(1R,2R,3R)-2-[(E,3S,7S)-3,7-DIHYDROXYOCT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID 4518355 2044839 469941 270650 7602253 3687625 60514124 33220660 4731505 444309 35998684 71910480 12625241 83957 1750053 57596 8596 3786 10651
TRIS(2-BUTOXYETHYL) PHOSPHATE 17661636 30578994 14031652 173374048 47308888 1867024 3311196 4218342 4727247 10730650 14918085 4744736 12956243 27113124 9828162 4547916 1642348 4910525 3879393
(1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE 1405856 22613 7644488 67637 2365381 3574484 13983784 3871659 1805396 2510349 931924 224458 22613 22613 7116521 36774508 6062 22613 4253.35
METHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE 3009080 3298571 2633416 4040 3725902 25640466 895528 7379924 396420 5984535 3493134 2910454 7692459 143537360 656730 35284808 6062 7729.4 4040
L-ALANYL-L-TRYPTOPHAN 761046 218712 618950 462080 4159592 1451045 1885187 198424 2483 1484198 258691 1837974 1501968 10990683 271455 2483 41999 42878 2483
2-(METHYLAMINO)BENZOIC ACID 874147 78204664 4778583 1961643 1411714 2408455 2218567 15361107 1880707 9638981 806288 269076 2470664 5379895 580340288 2690133 5337993 769841 401239
(Z)-2-METHYLBUT-2-ENOIC ACID [(1AR,2S,2AS,5R,5AS,6S,7AS)-2-ACETOXY-5-HYDROXY-5-ISOPROPYL-2A,7A-DIMETHYL-2,3,4,5A,6,7-HEXAHYDRO-1AH-AZULENO[6,7-B]OXIREN-6-YL] ESTER 244324 596406 5867831 15062709 1261466 6884396 1060310 4950316 1329369 3268739 1738654 4368621 6939896 15037307 4698785 13757670 64432 209366 2431846
4,5,7-TRIMETHYL-1,4,6,7-TETRAHYDROPYRROLO[3,2-C]PYRIDINE 2870035 2841563 34458740 35325004 23211506 15987094 37294220 52852916 38764384 19941896 25053128 27662402 3666983 3983360 244876 19339032 76615 242880 107627
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID 29153558 5814910 96349352 24661126 9198716 5670037 49319664 1006466 59244652 20055050 6155581952 29236868 466665856 5312044 3201975552 21849968 205173 51763 15996
(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-TRIMETHYL-6-OXA-5,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4,7-DIENE-16,17-DIOL 1470351 2391178 8465918 3036879 1376924 1352316 15310304 25903560 9514084 4268015 2838047 3266965 423283 968411 1430380 1941022 3423 4595 3659
SPHINGOSINE 25061878 1074300 316930688 175434 3588312 32073104 2476255 58143524 12326288 64040972 8266455 32015694 1954164 6582643 13274504 29180556 118020 249988 43564
1-(4-NITROPHENYL)AZEPANE 7093535 3594778 8682123 5383283 199428 3312019 350122 71398720 5670198 41849152 11133 24236112 11133 11133 11133 95200832 6062 11999 11133
2-(ACETYLAMMONIO)-4-METHYL-VALERATE 1181123 142855 16346394 28293360 1424457 3390833 23482370 30705888 73190152 123874296 8749730 9596905 1293625 1568618 9056914 157141 210489 149436 86645
1-(3,4-DIMETHOXYPHENYL)-2-(ETHYLAMINO)PENTAN-1-ONE 2280303 96133 2095894 251489 272440 173223 8416333 7884433 3009730 9666458 972649 2147874 640737 889669 124070 955727 191100 96133 4253.35
(1R,6S)-4,4,7,7-TETRAMETHYL-3-OXABICYCLO[4.1.0]HEPTAN-2-ONE 73372 575288 5819607 1504737 114656 8555542 1438673 8181029 1942545 208865 793643 8077681 1052623 1046467 2101632 263680 42211 198857 113732
10-AMINO-DECANOIC ACID 66248880 5432297 756797 2348690 658058 3893788 6763272 159708704 2056796 623367 53015 812793 2368785 1019040 12295841 122729200 86247 219965 4253.35
2-METHYL-3-PROPYLPYRAZINE 7515811 1492272 64203556 153194992 21286242 15248726 23735720 158994256 21988714 27246108 35838956 63019720 1071975 4333458 9287636 31846718 15262 9604 8924
N-(4-ACETAMIDOPHENYL)-2-ETHOXY-ACETAMIDE 1022017 179393 5466166 45651260 4707286 5240707 1681301 48698052 4074505 8737079 5172796 38424688 7325736 4617049 1120112 178146 160603 141068 92720
3-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-PROPAN-1-ONE 23266248 2053591 13343387 14717273 6469839 37381676 71202528 364302912 26548052 2214668800 39756908 208451760 5744270 231085024 67409936 446580576 343174 231372 8760
(2R,3R,4S,5S,6R)-2-[(3-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 154198320 108125608 341867 1612617 118627120 3742754 5465920 1059297 10731637 4900445 3197497 287211 2200646 1134978 8758841 54559 55239 55851 10738
3-METHYLDIOXYINDOLE 7222210 5400131 3312860 127363472 2598462 3733891 6842695 14447600 999137 5880238 1848902 14458679 5761246 3247236 3051061 5446565 120643 261628 44483
[4-AMINO-6-[(3,5-DIMETHYLPIPERIDINO)METHYL]-S-TRIAZIN-2-YL]-DIMETHYL-AMINE 956332 9949996 4417603 9249430 58827 58827 479437 7184735 6000443 2396725 3677971 1614020 19873802 842352 1162950 8006337 73904 77635 58827
3-OXIDANYL-N-[(3S)-2-OXIDANYLIDENEOXOLAN-3-YL]OCTANAMIDE 17130466 72279 27414556 5911293 1037678 1204198 94131896 167996976 100095096 66577424 3433180 7277913 354484 111849 8122080 3037865 535886 119569 72279
7-AMINOENANTHIC ACID 2204312064 2001936640 267177392 281516 2921544704 784916480 12844883 6900688 3394889 725936064 2125609088 34864364 203082848 4413249536 2180077 5182985728 334049 487488 243403
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID ISOPROPYL ESTER 6897465 3846558 4375332 6214978 1327035 166290464 3171963 20866290 868511 1083462 2115317 7343006 8590274 1167063936 440430 21630872 16386 15409 13368
5-(4-ACETOXY-3-HYDROXY-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID 2019990 1335294 15750397 74166576 31876212 7144943 2249498 7841638 5543286 13824889 5558020 16643956 2463782 3337714 7510181 11431101 117216 66077 168350
6-ETHOXY-2-(ETHYLTHIO)-1H-BENZIMIDAZOLE 98467688 31424780 25954 25954 76307 25954 61062 25954 25954 25954 364866 60973 25954 25954 823222 25954 6062 7729.4 4253.35
2-[4-[4-(4-BENZHYDRYLOXYPIPERIDIN-1-IUM-1-YL)BUTANOYL]PHENYL]-2-METHYL-PROPIONATE 59481 188547 2601 2601 719409536 1121920256 186369 834415 10314718 85972 209765 793043 1205091 2601 2601 44485 2601 97264 5864
(3S,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-17-[(1S)-1-OXIDANYLETHYL]-1,2,3,4,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 1299982 2813299 15799270 69837040 9293623 16867714 2714925 14580289 21046850 6058949 2571734 14446372 3026775 10294883 1880250 8855658 187200 281483 106441
(6E)-HEPTADECA-6,16-DIENE-1,2,4-TRIOL 1268299 727760 46651948 227399344 59228116 43365224 31283316 7002672 89385192 1829480 3645818 8714767 26224502 18525098 9171384 5829761 6062 7729.4 236009
BEHENOYL-EA 6695638 4911255 6768821 5437104 3783657 10097028 2749001 17412918 4657455 97654 32069138 10743965 3725433 193852 13300455 3752314 11162 39968 67168
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER 1121103872 19709494 34717 34717 64816 34717 34717 1664570 334725 739828 188974 34717 6119769 34717 32223202 1831302 34717 80535 157693
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID 156088128 189016880 34434876 584756 30093230 9700374 51107984 4032937 12676513 6083203 14087651 21130214 258331264 186666288 74225200 27291736 6062 8482 4666
1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDE 204427 204427 204427 92049816 1000396 73054560 5530555 1741333 6743749 691262 204427 204427 4798713 204427 82938216 204427 182162064 398797152 32664084
(2S,3S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLPENTANOIC ACID 10710 10710 10710 10710 118987 10710 10710 10710 10710 10710 10710 10710 10710 46152008 10710 96387 11868 10710 4253.35
NIPECOTIC ACID ETHYL ESTER 936246 977897 740633 1175139 5571132 5672774 1046281 2348500 1920410 4742558 5733092 574926 1872931 1796165 3041282 1412846 2418025 917023 217107
4,6-CHOLESTADIENONE 6160161 8073010 8009676 4698531 16437702 4546791 4861808 12856189 5295911 3844207 41350112 18551234 8870079 3347856 17244320 10965576 232107 130923 4253.35
PIPERIDINE-3-CARBOXYLIC ACID 1967453 1387280 2192222 950807 8561223 383193 2167575 553913 1896345 2048873 1036068 8355479 2506757 6616479 9695329 7799465 339235 959475 669300
N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYLNONANAMIDE 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 74835 6062 7729.4 4253.35
(3R)-3-(3-HYDROXYHEXADECANOYLOXY)-4-(TRIMETHYLAMMONIO)BUTYRATE 97637776 7949407 159958432 9111296 279858400 55497064 422383872 14044649 374800160 38345156 340503136 50170996 52329348 197359 434169408 58101 6386 20285 4103
3-[[(2S)-AZETIDIN-2-YL]METHOXY]PYRIDINE 8923904 633142 13845332 1784802 3007702 2188268 8117318 15006987 16470981 25553212 3228651 36418744 4983110 1423238 1154863 1574397 164064 530249 434577
(~{Z},12~{R})-12-HYDROXYOCTADEC-9-ENOIC ACID METHYL ESTER 25859438 21369576 11909721 16479510 9080867 122212896 4390089 8278155 10696281 9988595 18647216 152658592 12835067 14247212 22675276 7613282 1418595 911603 4416275
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ALLYL ESTER 4188860 2000557 21248284 3761498 6762817 1317353 59117988 274983296 95346368 32456848 10907477 19834936 1794494 2275180 4064141 2752198 78192 453298 105864
N-METHYL-L-GLUTAMIC ACID 1458912 11803387 11967668 1218499 4108750 81188680 1161716 3109662 4113066 34014044 17918538 4228954 7400572 111554176 4411500 4293842 2010985 3060936 2433823
(14Z,17Z,20Z,23Z,26Z,29Z)-DOTRIACONTA-14,17,20,23,26,29-HEXAEN-1-OL 13470996 27395028 2123428 7280665 1588927 2914055 3715256 4656609 2146756 1356048 1573900 345308 13103913 45233544 631869 10182771 6062 48246 4253.35
3,7,11,15-TETRAMETHYLPALMITIC ACID [(2R)-3-[2-AMINOETHOXY(HYDROXY)PHOSPHORYL]OXY-2-(3,7,11,15-TETRAMETHYLHEXADECANOYLOXY)PROPYL] ESTER 349841 11042 11042 11042 11042 11042 85963 11042 188465 11042 6024086 11042 11042 11042 45146 11042 6062 7729.4 4253.35
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID 54285 18085 162593 169961 2101346 79197 956214 1456003 166639 73284296 31148854 173645 69887944 9895076 38203584 845320 26724 27338 4253.35
SL 23:2;O/21:2 3570860 1572813 5842791 1050872 1199015 84148 1361499 159396 4419447 2017341 491724096 343118 48951580 89426 205382144 444061 6062 25928 5244
5ALPHA-PREGNANE-3,20-DIONE 2272176 2484260 2244046 246756 11069201 2131268 730930 129817 6382274 2649853 11701309 324600 16077867 11714620 10499931 207473 5962 12194 6629
2-(DIMETHYLAMINO)-7H-HYPOXANTHINE 5540381 26450194 11146401 14456768 18088088 11816341 10089294 23074092 8819598 9707073 8391594 10163648 23689254 9807292 854960896 9870656 30850 21618 4253.35
TRANS-3-HYDROXYCOTININE 4139827 154179 73215984 63397588 615740 1311004 6944873 2501490 2318363 1623040 9720054 5072069 156216 1097464 493820 915829 109269 83155 16668
CAR(16:0) 13615185 4168885 3651302 102473 130324448 10072 4719019 72914 7477447 110850 1607762 935564 97293168 33070 2125873 54903 44124 7729.4 10072
NAPHTHORESORCINOL 7827278 2888888 16332459 1670516 2435651 1056214 10686390 1864961 18110486 12292095 31069038 2134274 20120578 118208088 16012072 10270939 72350 79262 4253.35
2-(4-HYDROXYPHENYL)-6-[(E)-2-(4-HYDROXYPHENYL)VINYL]-2,3-DIHYDROPYRAN-4-ONE 257123 1539365 24968914 30164202 249365696 22645650 203863 9292 384453 2064936 226071 120246 75386 48163 4899151 79086 10546 9292 4253.35
DIETHYL 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLATE 4764270 326159 3126389248 1584001408 489590 68168992 56730780 117548896 74768 170988720 31972860 86695232 91671224 136182112 1429791 208264 94697 427347 3291
6-[(1R,2R,3S,5S)-2-[(Z)-4-CARBOXYBUT-2-ENYL]-3,5-DIHYDROXY-CYCLOPENTYL]-4-KETO-HEXANOIC ACID 1215 408773 184860 80790 45637708 222904704 261863 62824 203565 37591 499413 107621 13881001 2042293 12906252 353623 1215 7729.4 6146
2,4-DIMETHYLNICOTINIC ACID 1614586 2983403 340807552 6464311 3388148 3524909 12140650 1740064 29870478 467438 5025566 2917015 916885 14310660 1027973 224454 5337993 1705975 365767
3-PHENYL-3-(2-PYRIDYL)PROPIONIC ACID 28743864 507096 104141 277305 1135808 8906507 30386630 267922048 1498618 671593728 39348804 62999256 26047706 19058584 43716616 180598112 8238 11020 4253.35
(2R)-[(6-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY](PHENYL)ACETONITRILE 3707643 22853 39482 1001300 490914 333861 7316 9845312 1344565 877557 11739582 2235885 7316 546257 156390 4026915 6062 7316 9139
ATORVASTATIN 1176989824 1202371968 69171 453296 5705 95303 47350056 1029287936 19565 64427 83769 80065 4460036 5705 5705 5705 6062 7729.4 5705
4-PHENOXYBUTYLAMINE 3252454 6218346 5648402 2115876 4308646 3177516 1964131 4441941 89437688 87542 44301352 7363311 92972072 2284401 12968593 4018948 52666 363151 28622
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-1H-BENZIMIDAZOLE 141338768 14275095 175350 105306 22349 119074 10823995 1104370 526042 1154649 15515 32409 68566 48784 53507 64327 8591 10197 1236
N-[ANILINO(MERCAPTO)METHYLENE]-4-METHYL-BENZAMIDE 962084 5100321 4471620 6010450 1186542 8418942 15445000 6935960 1741779 5413862 3480115 17755804 1594456 14286494 625718 20555074 80776 148957 158604
AMMOTHAMNINE 229752 92641 1639751 586460 864503 277117 7905852 36279632 80140000 63980608 813027 3554421 1324262 190134 4723603 160565 92641 141742 104521
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 6047958 2113132 5792837 2367496 3628600 26361058 1193090 8460186 3111164 11995610 1359142 5920363 6739775 9093789 3189334 9266067 9651104 1001145 145407
7-METHYL-2-PROPYL-3H-BENZIMIDAZOLE-5-CARBOXYLIC ACID 393 393 569711 393 33125 393 1957370 4725633 540694 423990 393 393 88006 19112 282456 516492 6445 1534 393
L-LEUCYL-L-HISTIDINE 8082 8082 8082 8082 8082 8082 8082 176712 8082 8082 8082 8082 1162526 19434100 8082 31133 6062 14243 8082
4-(2,5-DIMETHYLPHENYL)-4-KETO-BUTYRIC ACID 9524 195339 1650876 57875916 851748 10440100 7812057 1918200 2506658 213978 7392539 4967747 1600985 91817 239478 1172884 7046 12978 5323
(3R,5R,8S,9S,10S,13S,14S,17S)-3-HYDROXY-17-(2-HYDROXYACETYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE 6308672 10662927 7592752 4699059 25523274 4261455 4575222 5499528 77552392 76516528 94642752 6524198 36196124 37640628 94972680 8183711 235935 178704 81307
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 120397 70139 85088 5309193 282959 427697 5181 5181 2196524 238655 755518 5181 1086005 49346996 71434 221483 5181 38902 43396
VAL GLY VAL 1370895 474133 1872248 41735 213432 3844450 343473 165625 345242 459193 350010 4100183 1590861 4092054 289249 2723905 337670 191019 240734
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER 2813117 1784786 13388602 41105096 5696914 17002254 4701767 6430351 3074897 19547556 7012834 9971377 762620 9304499 25298688 4726974 326062 293807 241726
(Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-KETODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID ISOPROPYL ESTER 543165 635165 3734019 5823435 2327958 7252511 5118791 7111005 11876084 5017573 3629563 4768431 2507497 3838347 4244074 7650337 6062 12107 5994
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-PIPERIDINE]-16-OL 2888331 1238100 24280794 31881860 322095 3490606 498061 149549840 1424096 455502272 1616126 29960058 427041 316463 515956 15636315 18020 543678 35501
4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE 19826016 18861014 17443996 11259184 18414392 10689351 23085056 17990392 30507484 21099624 24039216 27662970 25533438 19928248 19261610 20429712 85278 1361927 188102
L-ALANYL-L-HISTIDINE 759846 1892209 1698897 249922 3932631 1717755 7067315 533481 2473462 12873504 1371406 4046564 131554240 624360320 5927103 969993 5432 7729.4 163618
TRIPHENYL PHOSPHATE 888679104 1242026112 174470672 74392496 342214752 141643040 276299680 430399680 546495744 464571648 546375168 565690496 680834880 351734880 927403200 450639968 3466250 15648828 4255785
N-CARBAMOYLPUTRESCINE 3060153 2789544 1714961 1156276 12875341 19203884 738118 6013349 4004136 11529191 5074702 6011624 55549904 21137736 16210156 8030307 2563748 2226748 800007
PI-CER 35:0;3O 2400718 21831582 1058231 35391 1824135 145927 5124017 51914 17528812 159328 27006 102928 103380 22648 60351 115568 8242 15014 59803
PE O-16:1_20:4 11229 31418172 11229 11229 11229 11229 11229 137705 11229 62866 130978 11229 11229 4609216 11229 423438 11229 21628 78161
CAR 8:1 13615185 4168885 402988 50064 130356304 18567 4719019 72914 7477447 1662596 1607762 113242 97271680 33070 1172814 1919989 98893 7729.4 18567
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID 6571581 5365313 2645098 2221667 2622525 27779164 4661951 10486252 3431055 4643245 3219416 5962439 28489502 63530056 1832299 3432841 192681 5472 484932
(3R)-3-[(Z)-3-HYDROXYOCTADEC-9-ENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE 50084632 105644888 69337448 50527148 56801392 21282252 161211440 1474129 69079536 39236732 259669456 61689744 383698944 154631568 209712064 37567228 45511 7729.4 436
(2S)-1-[(2S)-2-AMINO-4-CARBOXYBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 232492 80177 1756343 305544 160620 1039203 2345536 9908930 3979724 667530 6768055 3405678 1792221 8077116 1836242 4230262 10126 7729.4 4253.35
(1S,2R,4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID METHYL ESTER 44371368 674688 25202340 169632992 36811272 18062830 36451456 49264380 1571368 16165449 33997380 74584064 3188370 6209642 3455402 20498712 6062 82231 12311
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID 15020088 2988552 987794 202705 19300788 24317626 11167936 2488716 55936244 31100998 112895160 27805664 53952184 26550700 17484192 36974076 65289 182696 24172
DIMETHYLARGININE 950679 11803387 11967668 516386 4108750 81188680 1161716 3109662 4113066 34014044 2609778 4228954 7400572 111554176 9873417 4293842 2010985 3060936 2433823
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 1025267 39422648 65745 10787 10787 58520 10787 41983 10787 569717 36775968 10787 471004 5562799 10787 157812 10787 17104 4253.35
6-METHYLTHIOGUANINE 55926656 8333665 61476704 3723311 104943 20530 2116983 104385 21719436 73321 71270560 74659 1638976 14617324 2105386 29548702 6450 7729.4 4253.35
3-METHYL-4-PHENYLBUTAN-2-ONE 21522498 12699470 347638720 593578048 204987440 219229680 249424768 511372832 1376523648 7220132352 313607680 445829280 217782976 148213920 335837984 315056064 233563 48437612 272795
(2R)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 4524959 6288941 33144834 17854952 11800917 7073963 436499 4084504 957757 36796352 2601873 8703874 6012067 5307382 807293 9823660 319429 370835 417030
DG 16:3_18:3 780337 421404 573742 27741088 892777 269044224 40107788 2975840 510162 285237888 459471 199543 3297680 48460452 239979 384068 9480 12075 6328
4-(1H-INDOL-3-YL)-1-MORPHOLINO-BUTAN-1-ONE 183599 252034 846921 643495 123448 3835859 61132 323559 417596 705728 61132 61132 329008 717091 71966 5724143 115209 128843 4253.35
(4AS,7R)-7-ISOPROPENYL-1,4A-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-ONE 8184912 11707010 18768578 4739924 1247088 947580 1728795 89949 14541728 804366 8494959 4957969 11231331 57430736 33481962 7227925 7398 7729.4 2290
4-[2-[(1R,5R,8AS)-5,8A-DIMETHYL-2-METHYLENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE 144979 21279490 449793 280491 50964 702028 86599 611341 236265 196463 39574204 12684048 21367 148349 1366167 5121903 21367 24795 38146
(1S,2R)-5-METHOXY-1-METHYL-N-PROPYL-1,2,3,4-TETRAHYDRONAPHTHALEN-2-AMINE 745952 54404 54404 1880899 8310804 6911386 96147600 1381994 2160731 13371322 1276226 54404 57553 2993273 10635589 54404 6062 54404 97470
HEXCER 18:0;3O/16:0;(2OH) 10853135 42511516 1154493 3061416 1224254 183011 1759929 205541 1526065 1197614 67973248 8177674 75100 70171416 1075127 9280002 28603 228732 78635
1-TRIDECANOYL-2-(9Z-HEPTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE 20678846 14826411 4953908 17248 2332837 958293 11627246 77967 4531239 199814 6199480 9284 14488762 7953363 1368754 967052 9284 12445 18835
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 127363 20923076 199977 22140366 261251 5888132 8749 26217190 1162722 1517699 292893152 99903 700557 182843584 483839 5354910 8749 100703 11813
2-(1-HYDROXY-1-METHYL-ETHYL)-5-(3-HYDROXY-4,4,10,13,14-PENTAMETHYL-2,3,5,6,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)TETRAHYDROPYRAN-3-OL 3699089 2130049 63140628 252133216 10395476 42243784 4669897 51321956 14576850 27738228 33314412 7990691 2526361 20101556 20465130 25965326 6062 10635 15935
7-METHYLURIC ACID 41756412 36288688 111483944 101398960 48330568 75650680 34139200 251228624 48848836 43235788 108711712 121654384 66416616 66814948 174110880 47527212 8353 9166 4253.35
(2-PHENYLPHENYL)METHANAMINE 3767131136 7358295040 1293482 25931 1170753 25931 72026 111449 768488 797474 1743618 25931 1512722 1339118 1252099 27701 215060 77101 25931
4-DECYLPYRIDINE 50712 50712 2310388 4738256 734397 1247107 3623463 14972015 4804630 1328248 2060682 2210024 143082 96913 749538 3866211 50712 97440 158462
(E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE 53516384 18823034 218214128 3719649 31431838 1056214 142811440 7059106 199737072 39620008 305113632 15154675 20057714 365602912 56432164 28655668 38214 106125 4253.35
2-[N-[2-(ACETYLOXYMETHOXY)-2-OXOETHYL]-2-[2-[2-[BIS[2-(ACETYLOXYMETHOXY)-2-OXOETHYL]AMINO]PHENOXY]ETHOXY]ANILINO]ACETIC ACID ACETYLOXYMETHYL ESTER 1214149 5119456 26546450 4354450 27008700 127148 56942292 34365668 249656800 168537024 1125142 843383 79850688 34090868 390288992 27436084 283900 230593 500339
ACETIC ACID [(4R,4AR,7S,7AR,12BS)-3-ACETYL-9-METHOXY-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-YL] ESTER 98529 939076 650352 250429 308430 392645 4964225 82108816 2088937 5384379 95053 5321 130506 372750 140997 93182 5321 33328 4253.35
2-(3-PYRIDYL)QUINUCLIDINE 1873903 362680 229542768 10433211 216816 359135 676413312 1315280896 1201769472 920421056 1264502 698333 17501900 463338 774707 1908460 232392 128060 125300
2-[(3-METHYLPHENYL)FORMAMIDO]ACETIC ACID 318873 318873 2522078 92049816 5593782 318873 3108261 22610592 4946619 6158886 318873 318873 318873 318873 82938216 59641968 6062 7729.4 32664084
CAPSAICIN 588 588 588 588 588 588 588 588 588 588 588 68925 53924 588 34551 588 588 7729.4 1092
(2R)-2-[(1S,2R)-1,2-DIHYDROXYPENTYL]-4-METHOXY-2,3-DIHYDROPYRAN-6-ONE 1796004 6679376 2556449 3582422 1406359 806430 1208979 12881917 405664 11251799 1223397 54879 2064756 295731 129093 611996 130479 7729.4 4253.35
PRETILACHLOR 177889 20705 9932729 2043540 361232 125428 21824248 36852776 13563263 8173584 1002857 1549719 33162288 511295 1352351 1015484 20705 392459 324073
(2-AMINOETHOXY)[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 1933902 727459 89427 14742 14742 37001 129360 14742 14742 347314 145507 84179 303278 1106477 14742 738394 6062 14742 24891
[(2R,3R,4R,5R,6R)-3-AMMONIO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] HYDROGEN PHOSPHATE 141036736 123442528 139513584 122659 150126000 676203 190014656 1093612 25643964 24650628 141570960 3377437 66944304 2493456 63297788 373462 145475 136444 700640
[2,5-BIS(OXIDANYLIDENE)PYRROLIDIN-1-YL] 5-[(3AS,4S,6AR)-2-OXIDANYLIDENE-1,3,3A,4,6,6A-HEXAHYDROTHIENO[3,4-D]IMIDAZOL-4-YL]PENTANOATE 21467462 321469 562650816 409266176 48656064 218545296 99934056 41062492 4963569 843926 3129032 35897736 131600 344936 3343681 17792096 22291 8757 4253.35
4-(3-METHOXY-4-NITRO-PHENYL)MORPHOLINE 18173 135504 106922 11970410 23418906 2054297 116977 18173 322044 69322 43873 45327 18173 54104 1400221 5226326 355375 31118 293661
2-[(2,4-DIMETHYLTHIOPHEN-3-YL)(1-METHOXYPROPAN-2-YL)AMINO]-2-OXOETHANESULFONIC ACID 207043 8776 1980843 3223582 571467 78352 3700947 5879796 2389480 886523 1458083 1722971 661470 1479084 879766 10229399 8776 57247 4253.35
MEXACARBATE 3917027 4988011 1736182 8488591 4660129 4056518 4847956 10174833 4251595 4952074 4641759 8003434 11124986 4624037 1248995 4960873 6062 45754 19779
3-AMINOPIPERIDINE-1-CARBOXYLIC ACID ALLYL ESTER 2079068 116963 791371 1109554 1284486 17142122 2553905 9005458 6069383 16890362 15362034 2052773 971027 1099237 1027562 1407602 123213 199356 116963
(4E)-9-(1,1-DIMETHYLALLYL)-4-[[5-(1,1-DIMETHYLALLYL)-1H-IMIDAZOL-4-YL]METHYLENE]-2,5,16-TRIAZATETRACYCLO[7.7.0.02,7.010,15]HEXADECA-10,12,14-TRIENE-3,6-QUINONE 4424 75366 21033682 22698296 45025932 2745534 850225 4424 351920 292400 4424 99546 4424 263941 818818 4424 9435 9877 4424
ACETIC ACID [(2S,3S)-4-KETO-2-(4-METHOXYPHENYL)-5-[2-(METHYLAMINO)ETHYL]-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-3-YL] ESTER 19712 101791 221375 351787 892514432 866463 19712 19712 19712 19712 74659 19712 1155838 30095 43414 19712 6062 7729.4 4253.35
N4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,4-DIAMINE 670584 6588789 7365279 22598676 8316127 7160694 3616809 58580472 6362353 6311678 8236075 39631272 3670297 2651129 1228133 4359713 160376 190848 35329
2-(2-KETOINDOLIN-3-YL)ACETIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER 16396767 27717592 951611 74510 6151 6025434 469141 13272560 3761678 3321318 3829127 2456133 1655023 5265094 3361555 3215113 6151 8365 6577
3-(4-HYDROXYANILINO)-5,5-DIMETHYL-CYCLOHEX-2-EN-1-ONE 97859 640282 2543944 675734 127171 2353737 4989086 16302180 2587393 2566682 2763198 1379584 37279 1000360 67883 1472604 37279 55567 4253.35
PROPANE-1,3-DIOL 9858139 197068 283655 1324446 4359693 4153680 9128817 1105491 9671657 5394725 31403526 203441 4871435 1385066 3379457 3946615 356806 197068 474382
(E)-6-(1,3-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-2-METHYL-HEPT-2-ENOIC ACID 118312 57672 415585 1417597 3005860 78546 85169 787831 668733 235686 12288341 2710798 5148313 6048126 4319306 1819850 6163 8847 8736
1-{[2-(4-ETHOXYPHENYL)-2-METHYLPROPOXY]METHYL}-3-PHENOXYBENZENE 67317784 729687168 77790 113830 191003 103121 14095 39390 14095 29840 14095 14095 663846 22325 79431 97551 6062 32365 4253.35
PC 21:1_16:2 15200 2259107 15200 67564 15200 105833 15200 15200 15200 62448 3169878 15200 15200 652759 15200 15200 15200 16894 4253.35
PC 8:0_23:0 7899 2830735 7899 7899 7899 7899 7899 264628 7899 935117 5582418 98288 2204205 2183194 81256 317495 7899 11442 4253.35
4-(4-PIPERIDYL)-1-PYRROLIDINOSULFONYL-PIPERIDINE 650403 141546 51381 661292 77719 74068 1054197 1330661 381497 150146 263300 348105 343789 5639 1062859 1116134 11731 9524 5639
FASCICULOL C 8214 132364 240349 253113 111381 1005841 13301606 355823 10511 115533 44567800 159898 24031 35236 24514084 8214 8214 9924 17319
N,N-DIMETHYLSPHINGOSINE 6048227 16272026 10405148 20550570 235825 23159118 864775 67232080 2578253 5710156 1699255 12619651 4838504 6496016 9933595 19428846 92154 435299 56523
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE 18553428 1849906 112004728 18493394 36818092 45802356 13801605 15831237 14778431 6716280 8640793 12956747 5959688 9106442 65993780 26654302 274358 352028 358857
L-VALYL-L-METHIONINE 2476745 775176 850954 523726 1358252 320149 803451 626302 1244237 4361938 2530288 16589253 593774 26678440 1592801 979133 128539 15564 56698
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}BUTANOIC ACID 220971 20974 574778 20974 2341103 1076267 333503 374153 20974 157428 73545 2067251 3230462 5053566 157694 168512 6062 7729.4 6593260
PC 9:0_24:1 15468 11345697 15468 226300 15468 481330 15468 15468 881324 839208 30590786 15468 15468 5892330 54791 394505 17305 25605 15468
(3-METHOXY-4-PYRROLIDINO-PHENYL)AMINE 1476681 1688800 3974055 2573713 1081024 2927889 3196288 3083449 1438307 2549084 4705766 2699338 11871799 1749571 359473 4367860 329696 64531 10832
2-[(3-AMMONIO-1-OXOPROPYL)AMINO]-4-METHYLPENTANOATE 824123 724471 260105 1025964 1125519 7933839 824703 2843775 412427 1330993 114877 268950 3581505 5880019 583092 5320523 31438 28265 4253.35
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID 481482368 422759232 236073248 59728816 167889712 1651765760 177689616 149979072 445093696 576537600 347248640 1333780480 431406272 1627924736 692600000 982645632 65254 335822 103076
1,2-DIPENTADECANOYL-SN-GLYCERO-3-PHOSPHO-(1'-SN-GLYCEROL) 57367228 2130702 182597 8098 4948 2194014 408497 211447 497465 14200520 368836 3216478 2506753 26537234 111651 33336034 7290 4948 7865
2-METHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-1-OL 378582 329962 375719 1554486 2178973 1390437 18266774 9814894 9875572 7439767 3418872 1667606 142456 255901 2145693 12395562 17004 57785 7152
(3,6-DIMETHYLPYRIDAZIN-4-YL)AMINE 1396522 2651814 3086549 5721489 611907 39444400 286864 4813553 4257689 1688698 1536748 3430898 3419121 1163524 188408 1177332 267415 106612 24641
BETA,BETA-DIMETHYL ACRYLIC ACID 1410067 1908689 2200559 1870372 1854994 2296356 3948367 2779220 4112224 3864688 2687588 1856324 5562905 4365531 2894340 2611284 7649895 11935048 10847213
(1R,1'R,5R,5'R,9R)-6',6',10,10-TETRAMETHYLSPIRO[6-OXATRICYCLO[7.1.1.02,7]UNDEC-2(7)-ENE-5,2'-NORPINANE]-3'-ONE 13642892 3601627 1459353 121041952 1956700 37821504 3977055 42964304 8399528 14548379 3919510 4571543 3996020 353142 1680819 2468181 6427 19657 4253.35
(3S)-3-AMINO-3-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID 848188 128555 7098571 69334 804806 438890 881408 1430565 1083905 814213 223333 591820 5821814 6626593 84519 523219 35197 7729.4 21527
1-(2-ETHYLBUTYL)-N-{2-[(2-METHYLPROPANOYL)SULFANYL]PHENYL}CYCLOHEXANE-1-CARBOXAMIDE 251615 444548 1145700 14221181 212404 3665797 120448 12663719 706727 1256206 628409 3263661 391194 1361489 899223 9967442 2695 51303 32652
ARACHIDONIC ACID 16932084 11040453 7618298 5698556 13403569 8598512 940786 383248 250534 496848 2484796 8224074 35602264 13624876 1582232 2846080 7288 7729.4 4253.35
2-[(2-NITROPHENYL)CARBAMOYL]BENZOIC ACID 2377176 355274 1292911 1885830 1311818 14673736 2115578 478701 1619933 11649667 208576000 2709721 325777 13250706 37814248 3906314 4101 12331 5136
1A,1B-DIHOMO-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOIC ACID 3084962 2359046 51174 445713 7807 445150 284996 119820 417893 304915 19740608 47257704 565381 2141569 141248 251232 104907 19253 15154
SACCHAROPINE 1393905 1941985 988013 672403 2736653 21245752 1686237 9789090 25064112 1198397 2725091 815810 11577803 9560403 493736 1248911 85895 195194 286144
N-(4-BROMOPHENYL)ISONIPECOTAMIDE 191409632 85721784 2780010 88745904 11515328 362117696 6090775 166161328 55636356 284020160 22946540 544342208 59148504 150905072 9378056 447568160 425267 117043 4253.35
9S,15S-DIHYDROXY-11-OXO-16,16-DIMETHYL-5Z,13E-PROSTADIENOIC ACID 27521966 17208972 11341862 19024614 28955958 47666588 78895544 163470448 79692856 44843024 168841632 126180152 17832478 5210563 43108804 16116057 6808 17303 5029
TRIMETHYL(2-{[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 15468 11345697 15468 226300 15468 481330 15468 15468 881324 839208 30590786 15468 15468 5892330 54791 394505 17305 25605 15468
S-ALLYLCYSTEINE 265039 531825 1690105 8542621 2032937728 2641072 17324214 7070122 15476167 1068683840 177663744 4598714 2621091 307727904 1048970496 3909711 3647136 1240464 174203
(1-METHYL-2-PIPERIDINO-ETHYL)AMINE 94235 85464 67574 55874 129252 19354 19354 19354 44472 59847 188433 71370 51309 19354 69125 113232 19354 50454 24850
5-HYDROXY-2,2,6,6-TETRAMETHYL-4-[3-METHYL-1-(2,4,6-TRIHYDROXY-3-ISOBUTYRYL-PHENYL)BUTYL]CYCLOHEX-4-ENE-1,3-QUINONE 109082 535547 3292799 38080468 58642 5501848 504145 28947398 193965 161923 11878 11878 72393 80007 1276666 268991 27186 11878 4253.35
5-AMINO-LEVULINIC ACID 2288387 3847483 3715903 2047628 1723822 8222969 5182886 2381124 6714828 2808568 3290465 9311530 6586295 2988176 3303789 80107768 151148 134764 692820
METHYLIMIDAZOLEACETIC ACID 8243856 8518735 10544189 617542 54880968 15458911 1506363 2470315 29398942 18327260 429297 9234277 3681071 6484451 6618847 1499375 383202 95616 33878
2-METHYL-4-(METHYLAMINO)PHENOL 710010 1950786 3801405 4495946 3690038 2606752 1593113 3888044 1506791 7910404 1189322 2483422 1080984 851437 1636998 2809964 3898073 1263029 2100887
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 667902016 686837696 119714 1682640 88953 1090383 1037663 282148928 489858 14582972 941411 28504326 135468 21844704 590573 19461520 6062 11618 2765
1-(1-NAPHTHYL)-3-(2-PYRIDYL)UREA 48136 103162 10782023 65819 48136 48136 71198 48136 48136 48136 48136 76097 48136 55381 48136 48136 145574 74060 49231
(2E,4E,9Z,12Z)-1-PIPERIDINOOCTADECA-2,4,9,12-TETRAEN-1-ONE 18013190 337402 20913716 1395745 758144 4202849 18831818 191086384 1451659 554771392 7581901 31969130 3206254 23290740 18202544 91272416 1101686 31015 7043
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID ETHYL ESTER 6688655 11535879 5376344 14525787 3626 450893 3626 28249944 70877 3626 352841 1880612 46091 43901 3626 153037 51460 52392 3626
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID 7382193 7180305 9124183 6586530 30976056 35729908 26899680 68037304 31304848 26129662 81752864 68666768 6913613 4931897 26420136 12971857 502250 90650 65766
(3R,4R)-3-HYDROXY-3,4-DIVANILLYL-TETRAHYDROFURAN-2-ONE 7206732 12502149 2073004 76398 7362111 1929160 24911164 793583 2084666 89641 76398 76398 3864835 76398 76398 76398 6062 7729.4 4253.35
(4AR,5R,6AS,6BR,10S,12AR)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-6-[[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-5-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 106921512 138227824 2138053 3213387 3429653 2241889 195276864 5794665 162646 489746 5505868 14844761 353205 808914 227677 515010 26772 9872 13433
ATP 456066 314124 267292 95103 733936 164198 1080776 40435 731470 205791 523864 40435 1364974 983043 619106 51592 754075 444735 215847
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 55788696 9734150 14907755 5028575 31066592 26952496 110591168 103273128 14683374 3111484 46610944 136274704 18707352 3047686 2696547 4659874 4260 8946 3991
SM 18:2;2O/22:1 3128008 7500425 45474 45474 223407 45474 3693352 45474 45474 45474 45474 45474 835728 711480 45474 159167 6062 7729.4 4253.35
3-(5-METHOXY-1H-INDOL-3-YL)PROPANOIC ACID 15413751 4921464 3391228 3926349 13152175 10790094 67603368 141090304 4961552 12892768 2508384 976791 97733 82263 728165 569752 159248 451454 174633
[5-(6-AMINOPURIN-9-YL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]METHYL [5-(4-AZANYL-2-OXIDANYLIDENE-PYRIMIDIN-1-YL)-2-(HYDROXYMETHYL)-4-OXIDANYL-OXOLAN-3-YL] HYDROGEN PHOSPHATE 835 835 835 7278 835 5706948 835 4035 835 155218 5530 954183 15240549 2143726 47094 58195 835 2246 4253.35
DIPHENYL(4-PIPERIDINYL)METHANOL 21309 21309 1801281 21309 46632656 99465688 1582743 4353096 6730369 2129414 21309 21309 739005 181669 21309 1559171 131053 161014 21309
[(1S,2S,5S,7S,10R,11S,15S)-2,15-DIMETHYL-14-OXOTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADECAN-5-YL]OXIDANESULFONIC ACID 163845152 198194960 100594256 48367408 503917024 238155952 435776960 27504824 39717392 16547053 175540400 252667776 237340112 87718464 48548956 9673844 6636 1213224 4253.35
3-[(E)-3,4-DIHYDROXY-3,5-DIMETHYL-HEPT-1-ENYL]-7,8-DIHYDROXY-7-METHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE 332919 103775 5223914 5834248 2790498 3141650 1205548 2227030 699464 103775 1303439 1842808 544524 103775 103775 1028874 6062 7729.4 152121
7ALPHA,24S-DIHYDROXYCHOLESTEROL 2988375 4145192 17747210 16981344 24907424 9395759 1774730 5638504 8972830 17547410 58213856 12455935 18569514 16608662 26272102 53693228 109666 139673 46958
4-[2-[[1-[2-(4-CARBOXYBUTYLAMINO)PHENYL]-3-METHYLBUTYL]AMINO]-2-OXOETHYL]-2-ETHOXYBENZOIC ACID 1787763 71186 3160661 126240 70167928 174279 6023361 16172380 34569968 31053516 382303 163709 1615536 183958 81498 1570239 118670 358725 71186
DIALLYLCYANAMIDE 8993337 1304095 5468433 9244643 6736410 11329379 9889393 19154320 3572654 13091654 4739794 10991199 2556865 4101933 2730972 18399490 248975 82719 116444
9-[3,4-DIHYDROXY-5-(METHOXYMETHYL)TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE 3406153984 1517766656 66068172 1621355392 228310704 6353393664 127107048 2955499776 1021562816 5031282688 421155968 9533547520 1106021888 2634235136 185042960 7784876032 6062 370106 66738
METALAXYL-M 43250 19913 6760277 4744489 1453566 1318353 19347214 37146448 18996372 13275356 3120187 4044566 19913 19913 290179 2039359 32626 91716 19913
2-AMINO-3-(1H-IMIDAZOL-5-YL)PROPAN-1-OL 645568 1444433 814230 186302 85961 290041 5186668 12488896 1693391 2733353 258240 60500824 2473814 1593316 85961 612599 179323 286577 220111
L-TYROSYL-L-HISTIDINE 2964458 46542 13827 6996 1876437 81285 112871 480888 1543842 647167 1391298 1039354 18761 30439 665172 196953 6062 7729.4 28413
OLEIC ACID 3673993 4077025 8810388 24295044 2254516 48770620 2768940 12283214 7509893 2983170 4017761 9795333 19865824 18646224 926250 4428825 13298 21395 15010
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL 2153145 102176 7929163 1808831 7174045 1027995 7469690 1732127 2927013 481755 37563760 123778 56602572 5782 8674294 47225 6603 8868 5782
(2S)-2-(N-(2-METHOXYACETYL)-2,6-DIMETHYL-ANILINO)PROPIONIC ACID 33495416 1671477 15335527 138261440 3670685 3621379 25441682 253822624 3381249 7100291 26389128 18432948 7494436 22929320 5747152 59076 380224 2204867 3753440
HUPERZINE A 2362885 727938 4439328 968175 2588360 130162 18139030 4739096 8977303 2894521 4737853 899507 309953 571141 2507222 792269 9713 12475 4521
N-[2-(1H-INDOL-3-YL)ETHYL]-N-(PROPAN-2-YL)PROPAN-2-AMINE 293071 2016938 39102684 3393061 5796688 1406239 145847504 328059712 48459064 44975412 218350 3459651 207702 175047 4336251 732834 6062 17707 4253.35
DAMASCENINE 3434986 107240 2513546 28116064 472563 237572800 4683967 9032697 7170662 27316728 1705711 7061130 174437 222862608 49032 523039488 95660 143089 115742
(1R,2R,9R,17S)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADECAN-6-ONE 912153 739206 11500685 1014542 126227856 2553711 118386536 21689326 51453188 71914512 1621045 14151590 103648080 25645234 1120462 1734607 47597 302498 22928
L-ALANYL-L-ISOLEUCINE 5150549 18310136 70546712 8183826 69792560 4184196 78485576 9831882 34932296 59974604 92353304 89310648 186415296 107834472 99242944 106314592 355712 174219 125664
2-[1-[[2-(METHYLAMINO)PYRIMIDIN-5-YL]METHYL]-3-PIPERIDYL]-6-(2-THIENYL)-1H-PYRIMIDIN-4-ONE 2841046 1764495 466049 4899481 694342 7763641 10990424 9802510 4519954 4899298 1897939 6725662 4462089 808999 6665485 10177807 86833 118097 60957
3,8A-DIMETHYL-5-METHYLENE-4A,6,7,8-TETRAHYDRO-4H-BENZO[F]BENZOFURAN-2-ONE 1480036 749008 2030892 36978352 7725774 2488303 463418 1660088 5384335 4388382 9785623 1032219 14263142 8436835 7968273 234425 6062 19416 7792
L-ALPHA-ASPARTYL-L-LEUCINE 3431585 5184240 2559459 636373 2783397 32537010 1443003 4457228 1650689 3356287 2142692 8322770 128122192 29220686 443368 1691690 33441 34676 128878
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE 103788 1360633 3160126 254534 76341584 291417 670867264 7703881 46008056 803010 59080188 16599 26580716 4175682 117901408 16599 16599 32723 4253.35
5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONE 3434986 3118453 1165959 28116064 2275803 237772192 943773 9032697 7170662 27298672 1705711 7061130 5561713 222510304 4309734 522819424 95660 195988 115742
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 343394 153492 132171416 1729196800 3303729 333195520 265572080 1190670 715040832 13071333 1522411 1687957 28752 215546 1270319 457942 6062 28860 6825
(8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-8,11-DIENOIC ACID 19621822 14505662 4711669 49194164 20563892 15393348 2896389 4714536 7194002 1780219 5056666 8187867 61511428 27190714 1995915 16079566 6062 169020 21948
7-METHOXY-1-METHYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE 1046618 856258 2815031 112373 165871 16931 876438 32201582 6353636 41601852 1698624 7852904 462073 509258 1091945 6711521 48316 156432 16931
2,3-DIHYDROXYPROPYL (Z)-DOCOS-13-ENOATE 1258590 1449755 979157 133789 1481739 193753 371967 1144949 1090003 115682 1805781 516909 332439 1774622 2985908 257182 6062 92715 4253.35
QUINOLINE-2,8-DIOL 1274302 30242 5295848 4111759 1056381 1950488 7636728 1140771 6593780 15221320 2773790 6817878 30242 269735 2400984 15078059 40002 158046 30242
L-METHIONYL-L-METHIONINE 123924 8340 49720 111743 630293 3015346 882973 1751851 996526 4239068 3885037 11960950 37627 775979 264581 41174 6062 7729.4 8340
2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL 10274774 9213626 13052319 5482424 7541245 2106065 3453005 3535976 4242565 16190413 6569440 2590606 49404588 11229941 9993473 3640313 1680737 3063904 4654614
SPINACETIN 3-GENTIOBIOSIDE 474197 2424241 126559 14634 3504866 98822 7290308 24907 61993 40981 868602 52154 69491 247484 29361 21799 3303 10710 8245
(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 12825944 5190516 1684432 2441421 4539227 3075770 7771941 5660190 2073747 4582652 2465882 9988967 968836 1617742 592530 8354909 145838 243517 4253.35
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID 2949512 2204067 16305610 30288334 10612383 15139471 431010 1009280 3271221 14542547 16570910 18275858 329345 2538842 1864165 2700485 192460 563837 101466
4-(2-PHENOXYETHOXY)ANILINE 4764244 1015932 2895344 3256163 3168449 5523853 69349688 156022304 164356528 94266960 3330831 5020755 6155487 20872944 8094587 1252632 63639 44920 424650
(2S,3AR,7AS)-1-[(2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL]-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID 12719065 2818370 1002013 472286 2762935 1136177 1716496 2856838 4114588 4894911 665608 3826995 843273 1217215 2892759 21682020 3049553 761517 906215
HESPERETIN 16307 65895 80948416 241199 4221844 304724 315207 16307 161912816 35333732 16307 16307 2769410 16307 9253508 16307 6062 16307 89456
LYS-PRO 3505136 4219827 15563184 958955 8920801 86316680 1820898 3036702 11596152 29097542 7294752 15135378 594310400 346566496 20738262 28861714 6062 7729.4 217486
VAL VAL LYS 428020 517296 345724 2446224 792134 29814286 173573 4596485 732938 13463121 43516 9895815 9438494 72459816 1147332 43264412 7480 7729.4 4253.35
L-TYROSYL-L-LYSINE 342275 58299 22417 7412 10978265 3222357 180914 523054 1895127 2897970 473151 1228866 13343615 33546830 314772 3000394 7412 7729.4 37618
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE 148482 207514 60992 83812 60772 117277 62730 94353 110281 64107 210490 208263 45435 45435 228591 159303 307146 333635 336150
1-CYCLOPROPYL-6-FLUORO-BENZOTRIAZOLE 38867020 6725560 657034 344128 373129216 5566469 44483 52509908 174741168 490819 44483 33448770 59473784 5317983 855156 40564268 56669 44483 4253.35
(1-METHYLPYRROLIDIN-3-YL)-(3-PYRIDYL)METHANONE 258104 58641 4747936 827382 2645087 196721 51493320 12209033 15204053 2678257 1367226 827460 71526 52991 909896 463460 23259 7729.4 3481
LPC(16:0) 877026304 3014325760 1062284736 658259584 4751644160 233764656 531345920 8712629 369081536 28857444 2817751296 232878128 2639139584 682171584 317322272 43507312 2616458 15556712 408038
L-LYSYL-L-LEUCINE 2572412 940939 2885873 2526732 3095566 13757240 1499987 5239422 6668936 25521216 11795134 19345414 79021816 92265528 72314832 7036918 10129 9449 122345
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[4-(7-HYDROXY-4-OXO-4H-CHROMEN-3-YL)PHENOXY]OXANE-2-CARBOXYLIC ACID 33913 123825 889905 9716757 46727284 6644786 129873 2097100 785600 30323746 110955304 13897459 946617 2305429 2716102 1754295 6062 7729.4 33913
PHENPROMETHAMINE 2436723 524809 51450 320234 51450 239897 51450 119435 51450 88609 11589985 51450 51450 51450 784788 51450 349247 175158 207227
N-(4-HYDROXY-3-METHYL-PHENYL)ACETAMIDE 18704252 40141592 60393768 2190225 7289417 10760144 219849488 273351136 162024064 110796104 5638910 2842570 6345350 3533337 3051067 3174205 146035 107184 406680
1-METHYLNIPECOTIC ACID 4408209 419490912 323576288 1529863936 4127218 66791388 71509568 27946338 441477344 7184676864 80073784 2106305152 5301717 2766627840 524436576 418859328 399240 100153 1374151
N-BENZYL-1H-INDOLE-2-CARBOXAMIDE 19506426 4410410 657742 301461 1261932 10237449 185019 4872949 74879576 12164415 4230469 17352202 132040648 36083300 150510080 9935996 180562 104338 103853
BOC-HIS-OH 65796580 61879112 30710638 3427632 770456896 204419280 367377216 22175216 32684716 78622200 9703835 45880716 309122080 643121792 557319744 36927868 125969 144157 5887870
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL 3356459 5000350 4471620 11914127 2571694 20225716 15445000 16246066 20887984 13954664 1689654 12425549 1806701 9456282 10268239 5724010 158742 172509 133876
L-ISOLEUCYL-L-PROLINE 1755213056 215798384 646788992 155820960 784516544 630736320 1253397504 710192128 2868935936 991259264 1967103232 1090265728 730990784 2074186880 780962752 3262514944 431842 58658 461488
CER 18:1;2O/18:2 93320656 115233904 88696424 14500351 103337224 72986576 57189644 6072925 35740436 9613049 447854304 123693080 1386363904 54521656 449434336 63870092 6517 7729.4 68925
2-(2,4-DICHLORO-3-METHYL-PHENOXY)-N-PHENYL-PROPIONAMIDE 5464857 972666 97004 76194 14440 4968023 1111835 588694 16133896 45071404 14440 53533 141511 126715 465401 712241 141653 60161 14440
(1R,4AR,4BS,6AS,9R,10R,10AS)-1-(CARBOXYMETHYL)-2-(1-CARBOXY-1-METHYL-ETHYL)-10-HYDROXY-1,4A,4B,9,10-PENTAMETHYL-3,4,5,6,7,8,9,10A,12,12A-DECAHYDRO-2H-CHRYSENE-6A-CARBOXYLIC ACID 1878009 578739 22496056 24977802 8072057 28741430 7335330 38159244 12741115 37316704 17838230 5704884 836432 25640482 27953742 26338470 9200 15024 4253.35
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-DOCOSA-7,10,13,16,19-PENTAENOYLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 9321452 1368581 1643842 506004 2653038 1221254 2255582 100340 537583 487473 15709184 776976 188563 9415183 162625 80040 15261 17707 80454
3-HYDROXY-L-PROLINE 1062027 917085 608218 2047628 1690766 8239859 7328722 5296650 9560491 19114988 3257433 9329003 7107389 5507019 5040052 80308680 151458 134764 693144
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE 2054240 7165466 111072848 203933520 1051171 24904572 2022146 54800372 64643372 17715594 1224586 242343648 8318577 302111 132462 41341064 94476 365009 4253.35
PC O-20:3 492024 2186166 1191400 5040311 9193608 712915 659884 159510 7936560 326963 60158952 2045138 225886 10473563 926285 1871688 55181 7729.4 19625
2-AMINO-1-CYANO-5,6,7,8-TETRAHYDROINDOLIZINE-3-CARBOXYLIC ACID ETHYL ESTER 94396 50443 177366 638504 50443 1289930 69637 1701570 3307149 3114197 403816 1727407 265613 50443 1776503 1216241 139496 78104 4253.35
CER(D18:1/2:0) 3046925312 533155264 414321824 148318304 3572945408 30199852 1043919296 14562334 4270079488 249071696 7602889728 2553750784 2303368704 3535109120 12438644736 1508380544 334572 423486 45873
N,N-DIISOBUTYLTHIOCARBAMIC ACID S-ETHYL ESTER 58391884 438153504 6202630 12102047 532052 4982845 385042 6091194 2340506 8449713 241076 8335552 15509592 175362864 626791 819255808 112951 530700 221536
3-(2-METHYLPYRAZOL-3-YL)PROPIONIC ACID 15488072 87655224 410087 244884176 728178 35905420 1954568 270216032 440773280 123929568 3227424 2166567424 41328700 460297856 473005 101575072 3536652 1171921 121515
PRO GLY PRO 91824 2270283 1084447 17256 948518 1174869 1374895 327196 720377 4685562 193113 181592 54587760 61888424 1571104 2434009 17256 7729.4 4253.35
2-(3-OXIDANYLPROPYL)ISOINDOLE-1,3-DIONE 266987 206517 7318744 1914183 358295 511236 73947472 38822904 46710768 84371176 250199 472030 5479781 307403 163602 557252 189866 286044 4253.35
2-AMINO-2-CYCLOPROPYL-ACETIC ACID 4318469 44296448 657238 3373306 75417752 1373255 13182735 3664932 2554369 1504469 1621989 5997130 994997 1365867 485370 3304784 3117163 701997 790725
PIPERIDINE-3-CARBOXAMIDE 3773457 3133893 2243896 1862583 200369 9591411 486564 5829519 1391784 3827279 1479065 9833774 8128821 11914495 1039778 12314913 166530 277299 37553
2-METHOXY-3,5-DIMETHYLPYRAZINE 1537409 579015 1853562 13868258 3392431 592389 1015605 1794416 1921506 56915124 74311544 9164481 1058524 60348172 8079997 7488669 40369656 6996491 4175513
1-[2-(ETHOXYMETHYL)-4-IMINO-1H,4H,5H-IMIDAZO[4,5-C]QUINOLIN-1-YL]-2-METHYLPROPAN-2-OL 2009611 94066 800864 1181847 5230337 335875 4579243 3507157 694420 740489 349096 3358732 113842 96869 245843 1840521 64997 11844 4253.35
5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONE 21016842 1066435 7986224 1626067 82954688 29471896 105802312 2594943 62782228 93938048 95509128 4187507 34565528 25743076 58703260 22650192 21413 116964 14595
5-(TRIMETHYLAMMONIO)VALERATE 4129978 4796051 32792050 82564184 7024902 14471733 6792887 18584086 9677687 14095170 3561195 5710527 6749264 4285139 9752752 10914716 173169 691934 68599
2-(4-CUMYLPHENOXY)ACETOHYDRAZIDE 1373892480 27754544 3128929 65127 65127 102990 65127 333651 65127 160611 213059 324442 10866386 124824 376363776 253610 591356 106173 851847
1-(4-IODOPHENYL)PIPERAZINE 605185 1179922 111387 247993 899139 899224 723873 1231150 805085 293165 2244378 867027 3750116 4555844 1766214 1928971 558385 120529 443879
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-DIMETHYLHEX-4-ENYL]-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 14232 14232 14232 20896 475929 14232 1794579 14232 1093163 130711 11014057 14232 547020 14232 504438 14232 6062 27391 14232
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID 38905 122315 1528438 863119 95895 5006265 736492 132286 1545540 108317 1766206 36378432 9997414 921889 357834 2224597 38905 7729.4 4253.35
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 16490 16490 227738 1381788 121893048 283219 86151272 16490 42377 656127936 43019292 16490 2262076 16490 16490 16490 6062 7729.4 4253.35
(2E)-N-[2-(4-METHOXYPHENYL)ETHYL]-3-PHENYLPROP-2-ENAMIDE 19820766 15384017 13906546 26254332 127234240 35608892 84115504 23068592 90465264 42473836 13840244 67150816 179387552 127938640 212408784 49103072 6121 16516 13784
1-(2,5-DIMETHOXYPHENYL)-3-PROPYL-THIOUREA 85817984 18463324 83718008 41923232 18409096 2301197 93086000 1347229312 306105184 185539600 69188456 141189232 5017561 8663681 7261913 2625742 440452 81830 1116268
MALVIN 5412207 75347 4356910 136029 25096320 76872 4794766 128191 6764256 1474370 28930246 4814 2008946 32575274 28609308 586472 6278 7729.4 4814
JERVINE 442386 910859 46977 181824 834907 192210 289264 6755 6755 1334264 3680554 13195456 5621722 30816 3827667 246959 10435 12212 6755
(1R,2R,3S,5R)-3-BENZOYLOXY-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID 5617816 1771201 5824380 14661768 1603839 25595502 4705579 19352590 2896757 5292457 2364056 14193754 387126 1224392 1733427 1786986 235169 260847 1266706
SUCCINIC ACID O1-METHYL ESTER O4-[[(5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHYL] ESTER 1543780 1604288 3165429 378810 68871 47573 13341 210313 6777891 78592 13341 167098 19444 13341 1080021 1578451 19857 93938 38345
[3-(2-PHENOXYETHOXY)PHENYL]AMINE 175324 156776 89610136 14767273 514329 184778 534332160 1299307776 521081376 749235200 679447 3867458 4074793 1155933 89682 1381867 21737 118239 12961
LPC O-20:1 244728 14170049 598040 114877 6613688 5887 5887 6614720 2044647 79373 957781 4746895 21539446 6320428 695506 373129 5887 10736 6809
1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONE 7503064 6957468 24248574 1530146 3309010 1150041 33150952 62072084 210295232 38816652 2716691 2670820 757734 581073 6464173 16763047 130808 100644 4253.35
3-(5-ISOBUTYL-3,6-DIKETO-PIPERAZIN-2-YL)PROPIONIC ACID 9479152 1022129 3665158 4354093 6884017 88186168 3729196 9656135 2307373 12917684 7825428 15638870 143623760 69807136 1053357 13042181 217442 445073 165923
9Z,11E,13E-OCTADECATRIENOIC ACID 849559 627785 834789 1514428 251997 1850861 4082312 956001 3108183 1910961 3741894 1710897 492578 90513 194550 149597 1321121 901504 90513
8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-OL 221355936 147462368 17882410 23327390 22065742 730552000 83794880 26885726 81095592 39026792 7681118 42100436 3491382 28149114 8693014 12964624 158329 85956 66498
1-(CYANOMETHYL)CYCLOHEXANECARBONITRILE 414043 414043 414043 414043 414043 502300 414043 804412 1034111 3125758 542598 1680377 414043 414043 918330 1118274 549894 4125663 414043
N-METHYLHISTIDINE 3225874 361221 875114 101215 2331847 855567 1162940 2697322 73740 940975 3509899 1693159 43880 3087675 695119 2192072 171452 190766 37507
2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDE 2747026 64335 86234 18555 5794 5794 172691 39044 210418 58384 24040 5794 5794 144508 2675019 931095 14939 7729.4 5794
PHENIBUT 3063043 4816804 12967480 13046560 13599745 257771920 15014907 177415168 5982805 12418925 2078766 4017276 2967815 2243173 7928447 2731935 401861 615338 80294
L-ARGINYL-L-VALINE 100877 535947 279580 6287110 642441 41091640 1839663 3506872 5583390 8980341 9630019 66359928 13913408 9858664 3891122 55609732 6704 12982 56199
2-AMINOETHYL [(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] PHOSPHATE 87927800 17834466 11525120 7359190 24548452 31204406 38271856 6522840 2403852 3126398 70971400 587179 6688297 51670092 1382164 5118944 5507 48519 22448
1-(4-ETHYLPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 1721837 6511 79075136 16586658 4915531 3105846 135660752 505721664 125450376 87841432 1662437 2921075 2347730 194625 111788 1579629 104727 142669 6511
(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 190207 47816164 202839 40854 177698 1311237 54550 401515 1982948 183088 101304 1427541 745370 291860 778050 157418 6062 7857 4253.35
6-METHYLPYRIDIN-3-OL 20192882 1850269 779203072 74438224 19974762 1277700 872388672 2892670976 4666298368 3323866112 23625828 46312652 69959248 2181654 15761534 3905336 119466 2714175 1344277
1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID 26581708 17310054 280921248 36870272 13776515 1041255 502296768 1197405696 1743222912 953075648 3143260 17571942 2088374 3047893 3090572 11862705 1025554 135892 208510
2-(2,4-DINITROANILINO)-4-(METHYLTHIO)BUTYRIC ACID 47017 116418 85307 74913 239495 156720 62260 122916 88603 158755 169399 96232 49873 126562 92626 178199 6062 39690 4253.35
2-(HEXADECANOYLOXY)-3-HYDROXYPROPYL (9Z)-OCTADEC-9-ENOATE 7937 624429 375670 577349 303066 41459 578422 7937 525968 191952 3761923 409743 3757278 3601510 988451 373583 29896 72524 7937
4-KETO-4-[3-METHYL-5-(5,6,7-TRIHYDROXY-1,2,4A,5-TETRAMETHYL-DECALIN-1-YL)PENTOXY]BUTYRIC ACID 8854686 1398688 5903910 9026649 44084856 7928153 1005796 7167565 1537071 6148749 14213508 60841752 1800546 9571329 1766069 54964988 232058 386842 4253.35
2-HYDROXYADENINE 230633 5119 5119 5119 5119 5119 5119 255253 5119 5119 29987 111748 5119 5119 5119 83221 10411 15432 5119
(4E,6E)-3-(4-FORMYLANILINO)-8-HYDROXY-OCTA-4,6-DIENOIC ACID 1721837 107846 78973000 16583619 4915531 3105846 135320752 504546528 125472608 87773488 1662437 2921075 2347730 194625 961249 1553272 107846 142669 4253.35
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID 9506796 12890168 7116357 407016 22579508 106236648 4714331 9171981 7524647 7662448 8841911 21055406 529463808 126135000 10074723 9159714 22700 68185 163923
VINYLPYRAZINE 456813 308423 599506 2901603 163895 415609 211931 447453 239618 2483218 173337 1053954 163895 182919 700318 1557060 1608845 4889095 606069
L-TRYPTOPHYL-L-PROLINE 19437638 24692440 37729316 2156765 36062212 22312436 15080337 12233547 48418984 31287990 11472520 17675038 14195497 265554640 62558264 21871590 17320 9488 6134
L-METHIONYL-L-PROLINE 4307478 1618824 19038984 389748 10243312 17534822 3985338 9709901 7333189 15905094 19669960 17580360 22883400 25948096 7982930 5219589 79239 22121 28548
L-PHENYLALANYL-L-LYSINE 1859473 620726 1041140 610285 4021914 9435210 7148353 2089333 3512853 16970110 2737376 9173188 28578364 134667584 2331878 12370885 23233 14093 4253.35
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID 883 85772 883 883 883 20883 86532 883 25846 883 1568140 883 328042 20999 4728384 883 6062 10197 4253.35
4-[3-[2-(DIMETHYLAMINO)-2-OXOETHYL]-6-METHYL-2-IMIDAZO[1,2-A]PYRIDINYL]BENZOIC ACID 2998485504 3645979136 34147 34147 76462 112802 81360 309576 34147 182712 85481 122153 29269698 34147 34147 399723 34147 7729.4 173801
GLIOTOXIN 190049 313045 1174686 2832537 1026421 5063236 10614341 5834039 6922451 3541652 1550919 2343002 3793140 3899567 1619366 3780022 30455 22295 4253.35
N(2)-ACETYL-N-METHYLGLYCINAMIDE 17712 1491602 28711350 21571670 17712 24994930 1906334 3022192 475816 916937 738869 1278516 2692125 26502372 17712 70954328 17712 317779 166070
4-METHYLPYRIDINE 267855 76366 832352320 36668512 672435 45657 1387027328 2390886656 5501550592 5214497280 45657 279360 69284496 427469 1873108 4374761 160563 176518 45657
L-LYSYL-L-ISOLEUCINE 2572412 35773120 2526435 2526732 3095566 13757240 1499987 5239422 6668936 25521216 4612669 19345414 79021816 56765076 4854856 34363044 10129 5601 110107
NOTOGINSENOSIDE R2 2504125 3721608 26496944 61012292 57255640 6839345 4580307 63017760 67303584 13392046 75371936 25793618 16253927 6840580 11017156 59603528 42803 63310 29189
2'-O-METHYLADENOSINE 148044 677920 1094676 662235 69171 3073 4634723 34315256 1003566 183468 89884 3073 1221097 204853 805506 42643 3073 9565 7662
2-[BIS(2-HYDROXYETHYL)AMINO]ACETIC ACID 7645290 1908000 2173378 1508764 7089948 4600540 11833967 20606482 11119739 3267994 5048447 6483544 1500756 2128222 5909805 3097479 196123 75801 129142
(1R,4AR,6AR,7S)-1-HYDROXY-2-KETO-7,8-DIMETHYL-1-METHYLOL-4,4A,6A,7-TETRAHYDROPENTALENO[1,6A-C]PYRAN-5-CARBOXYLIC ACID 2406991 149252 1716831 697396 3624663 701350 735485 1713828 4029582 3518419 1307996 898275 2693482 1699198 2996620 222075 33943 113720 4253.35
(1S,2R,8R,8AR)-OCTAHYDROINDOLIZINE-1,2,8-TRIOL 9820317 3794420 102619952 116249408 1576272 1232422 5194418 6007634 2378777 4587404 36116 2875691 352611 2648536 4178306 372871 71559 54845 21163
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-HYDROXY-1,5-DIMETHYL-HEXYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 10706618 5810125 71536 191378 357610 256225 366894 479624 50668812 559166 14206724 19292186 22117814 2007166 1180742 93826 6062 148412 4253.35
7-METHYLGUANINE 977258816 821247872 419633920 939904256 721813184 759358336 815432064 1000545280 568595392 837232896 1217267840 1258068736 546866432 728566720 847988032 754259840 153599 174639 9397
2-ISOBUTYLMALONIC ACID DIMETHYL ESTER 16989864 7759729 8903509 7625814 99651 12504067 99651 18264122 1125256 10187384 99651 41789372 518454 553715 1329366 26992074 210275 158422 4253.35
2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 8515196 7897656 10181695 74082720 6543120 14656225 9396232 59957172 6876202 244499872 31599912 50608196 4791116 9482975 34340264 49931840 6062 57715 177573
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE 14117565 37101168 3827 976877 3827 3827 3827 99737 45243 938914 3827 2740886 998196 138020 58114 634617 3827 14658 4968
PC O-16:0 881584384 3009259264 1060959488 657986688 4746439168 233499840 51344412 8712629 368994816 28857444 2815149312 232745264 2639034624 682143936 317322272 43504128 2616458 15554556 408038
3-KETO-3-(P-TOLYL)PROPIONIC ACID ETHYL ESTER 13243426 272494 145494 18170832 55805380 35087072 29796 12577816 4017953 13675524 4588540 24775750 1618848 33461074 101777576 16684540 198000 171245 83973
L-VALYL-L-PROLINE 203706224 37799256 53853712 17342932 156923568 82212952 129782808 93961352 122805800 86514984 168219280 56236828 156179104 120547016 123986368 774835776 59077608 20574868 494241
QUINOLINIC ACID 975004544 372238112 454123040 258787888 232278720 1985223040 89448936 245505232 495222560 2549910784 425263648 2600321792 328810592 926537984 245485712 1780311168 2813617 1649961 1138946
2-(2-CHLOROPHENYL)-2-(6,7-DIHYDRO-4H-THIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER 3026839552 5723210240 175157 259351 174484 143303 116025 110691 171020 5269 57149 82297 5269 123303 7029 5269 9039 28648 4253.35
(2-{[(2R)-2-HYDROXY-3-[(8Z,11Z,14Z,17Z)-ICOSA-8,11,14,17-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 1075812 1149286 2173224 6361873 8742726 362108 1486900 1312038 6371516 1482526 112417208 1629167 6082269 21141428 3420121 568413 57230 217961 13464
2-[6-[(4-HYDROXY-3-METHYL-BUT-2-ENYL)AMINO]PURIN-9-YL]-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 4591280 220845 1156669 474670 130221 23635078 4161890 6441891 11224507 5717474 3458273 6905283 4246098 4166852 1709234 2202969 17828 8735 6674
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE 1684282 59593 55128868 7595825 1992256 2101537 132146032 97561728 630785280 10662954 2108915 9926275 331778 289083 1404714 609922 233336 255248 59593
2-(3-PYRIDYL)PYRROLIDINE-1-CARBALDEHYDE 3967813 1282104 3065226 890960 380697 2389195 22128390 7787892 20262322 18297088 658522 3370273 66516 610563 2380866 1795831 21265 7729.4 4253.35
MGDG 16:1_18:1 3683055 14420314 6713849 68055992 5861117 3949816 3596833 14937547 2921545 8574403 7535852 1518239 1493759 85883304 7510588 35657984 6062 4618 10397
2-MORPHOLINOBENZALDEHYDE 717370 552510 3817879 1698998 430430 522066 12373920 15734133 37152536 24708072 1003040 1071964 17888882 3159015 6321463 2832773 565687 180603 83997
L-VALYL-L-THREONINE 120876984 5507043 17145378 940066 8223802 2967838 7154591 20379196 13872882 25587776 14521770 2149773 23579580 116838136 7802816 20611374 39977 18862 13492
LPC 22:4-SN1 1237227 2288894 28502484 78773440 200095 2064399 1306746 867481 36532 29094 2195470 841806 6124017 13122651 83421368 613340 9437 8387 9189
(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 7978936 7049233 31811172 9230146 7992082 23508296 5727182 25703674 11186291 51948572 12790473 8872395 805646 15838086 22681268 24961878 7517 9655 7207
N-[2-(1H-INDOL-3-YL)ETHYL]-4-PHENYL-BENZAMIDE 393736384 188668800 4483435 148079104 1980756 22171532 46462676 16249431 7779924 30379758 1004960 382697312 2430372 3419635 179238 663591104 198313 193146 4253.35
1-EICOSYL-GLYCERO-3-PHOSPHOCHOLINE 401570 11655231 734728 18187 4766054 32864 174867 2603837 2352024 52240 631710 5094583 17760130 1591105 265236 386166 33844 10571 23917
CYPRODINIL 4643695 50811 50811 50811 2627894 6552846 79820384 2456908 12001734 563855 63019872 12743040 1855879 50811 73189 109463 6062 7729.4 4253.35
N-CYCLOOCTYL-2-PHENOXY-PROPIONAMIDE 644444544 133541080 368259 78309792 5789932032 104352984 4753195 834895552 2690975232 109428224 3940626 510359616 915389184 110685488 13206715 607122752 132402 245283 105658
4-HYDROXYQUINOLIN-2(1H)-ONE 56756 56756 1684964 5031967 56756 3064287 48574748 5599921 743286 3676961 3310624 3631228 56756 9349932 2869802 1807828 69111 56756 110452
N-[(2R,3R,4S,5R)-3,5,6-TRIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 11259327 2510577 156837 165906 109890 264315 7136718 7894040 109890 192553 1584756 216509 621611 2071270 699481 477240 334077 199256 398063
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-3-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 10766 2259181 278713 10766 245257 15868 206656 10766 680668 10766 1120096 11727 77375 43686 1031588 13982 6062 7729.4 4253.35
L-TYROSYLGLYCYLGLYCINE 55256704 52164008 40017652 69145096 215927904 138661376 8561960 50594056 20843508 54338856 20685276 96914032 14110836 116480136 367657280 61082344 52391 116955 129205
(2S)-2-(P-TOLYL)CHROMAN-4-ONE 5564790 291481 59984 113545 3048726 7912882 103711144 4186407 15987802 48975 79946384 33781836 526091 48024 619507 38029 6062 12120 6755
ALPHA-D-MANNOPYRANOSYL-(1->2)-D-MANNOPYRANOSE 112563760 79078056 339621 545417 3483025 416534 6224630 1176244 5751422 1144797 4523784 235982 7975925 2052792 27904810 13002 442478 159390 8592
LYSINAMIDE 150041 112091 235683 329929 143976 9601347 815291 112091 668883 4917135 524926 2443176 111774976 104400744 5104864 6161405 144739 146754 284851
1-(3,4-DICHLOROPHENYL)-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA 92587488 73720488 296092256 37947440 1034743296 80262472 1687728000 297778528 117325096 250818512 2604565 31717714 1014723264 153906768 1300110336 50770812 378348 67607 98528
1-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-3-(NAPHTHALEN-1-YLOXY)PROPAN-2-OL 25970562 15807518 1281421 163963 693360 147358 2100601 2642967 1211629 638184 379854 21477016 1004672 64779 239065 122965 70407 64779 4253.35
[1-[2-(4-METHOXYPHENYL)ETHYL]-4-PIPERIDYL]AMINE 5615 5615 5615 5615 60075 5615 5615 5615 5615 600183 141556 4597160 5615 4176548 5615 1524607 75149 30560 5615
N-[4-KETO-4-(PHENETHYLAMINO)BUTYL]CARBAMIC ACID ETHYL ESTER 1195640 8802930 677457 761165 637501 2434311 3020854 4878564 124309776 2698217 1105431 5602395 137546448 21180440 1317484 19487892 209148 2110550 131797
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 139160736 375587840 25926108 11692134 110565336 307292 64672456 30260358 329584928 81692304 164072816 33084050 569582016 2076674304 18053718 10619240 6534 729 16625
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 359004992 1136848384 286864064 113891944 1316159104 40466460 162395136 74183584 1215658624 232944512 4839628288 655022272 922425984 5634232320 533930464 250665968 2804618 2275106 6304299
SYMMETRIC DIMETHYL-L-ARGININE 662529856 457762592 151305456 1224498 192726448 15464291 237730784 18148184 268764896 284218336 247529040 12072070 924092864 439447520 336053920 518584384 80001 6713 3086616
3,5-LUTIDINE 433700 293237 94610632 7939559 1985922 1160664 194093520 270988352 637986496 569253824 482203 1145423 4926205 228279 594708 3623594 826875 187179 192309
4-PYRIDOXIC ACID 2763960 1839208 7902398976 3957101312 475286560 227162272 155380832 307013152 571894656 426475168 89428312 210724304 244735744 330835328 417690752 98249512 6062 7729.4 11824
23-HYDROXYBETULINIC ACID 8434535 4513998 9269507 6306707 13241341 8870387 12161268 27569280 3538604 4699652 51817224 24653342 5503765 5045050 18412638 19422936 167689 157584 68274
8-[(1S,5R)-5-(3-HYDROXY-3-OXOPROPYL)-4-OXIDANYLIDENE-CYCLOPENT-2-EN-1-YL]-6-OXIDANYLIDENE-OCTANOIC ACID 426333 73243 8466977 406302 711783 279304 1471964 4511705 8031960 1532357 242251 171468 372687 1178444 70118 476546 6062 26349 202897
L-ISOLEUCYL-L-ARGININE 923812 620885 2569009 8165403 2483848 6375090 1846985 1344920 4628208 33914768 2590445 53839096 3523844 154772464 953031 59738144 11544 7729.4 114867
THIAMINE MONOPHOSPHATE 191797440 94154336 12429036544 13328435200 27719904 178347728 726819456 302712736 32954124 306462496 85131392 462325216 201482992 16924418 15608722 287386144 110782 242507 100172
2,3,5-TRIMETHYLPYRAZINE 39393112 6804747 17846794 10053314 33840276 230140768 46500684 63640400 36197800 61627640 40541300 91874656 4792848 42530328 37979992 35886024 83883 87588 40913
BENZOXY(METHYL)AMINE 4739839 3670063 3988908 6507870 32835184 9369608 21332064 6267941 23719470 11120913 3494538 17004630 43666364 33024552 54395024 12633055 91240 75828 61523
4-(3-CHLORO-4-FLUORO-ANILINO)-6-(3-MORPHOLINOPROPOXY)QUINAZOLIN-7-OL 826825984 427243840 372343680 760702 374971584 74939384 11685085 12770997 75604096 724672960 2122605696 46943600 203280816 4406565376 78256624 5179108352 704758 580525 277396
(3R)-3-(3-HYDROXY-3-METHYL-BUTANOYL)OXY-4-(TRIMETHYLAMMONIO)BUTYRATE 399879968 208012 111093496 35508 92705440 378507 218528112 18634430 523140512 135392016 408260800 1559106 63380588 3415744 108266584 376827 40385 57869 46245
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 359004992 1136855296 286868640 113891944 1316146688 40391520 162395136 74183584 1215731072 232935392 4840391680 655047424 922273408 5632755712 533369120 250669392 2804618 2275106 6301691
N-ACETYLVALINE 3027501824 1921289088 920065088 4938293 3575771392 9142203 766934016 12871996 1306478848 1070244992 984884352 15188565 523629632 2914079232 1622198144 3213707008 1149649 181032 2119679
1-(2-METHYL-3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE 4237644 2671164 5476719 10707404 3467934 11874765 7172663 47083788 17706976 4862494 3480115 26314920 1779637 20791490 3076180 25620842 144899 58894 334136
(3E,11Z,13E)-6-HYDROXY-16-METHYL-1-OXACYCLOHEXADECA-3,11,13-TRIEN-2-ONE 34276 96495 91320 493156 477215 72070 1100288 77195 65267 17593 31044212 1248826 244770 17593 11270824 1354517 6062 17593 4253.35
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID 146431 40011 1503954 38925120 7861945 4929376 3256272 1296284 807619 6628127 1050770 5356342 654649 3326547 2259545 21735664 110525 40011 4253.35
(2S,3S,4S,5R,6S)-6-[[(4R,4AS,7AR,12BS)-4A-HYDROXY-7-KETO-3-METHYL-2,4,5,6,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 3391 86197 783445 217562 3391 3391 9565314 13099185 5159925 5672500 3391 3391 1110160 3391 15995538 130390 16984 44307 3391
L-SERYL-L-VALINE 4998238 1327293 12473118 12270574 6142651 40105776 2422444 16430258 8256334 41519628 12391526 22375510 58174416 55249212 4077648 49059128 9121 7652 74464
N,N-DIMETHYLHISTIDINE 48969 16884050 1664254 1261993 48969 327029 753310 8920282 1280168 12852343 6368819 10881100 1423658 12239514 1452020 2720270 48969 329374 103703
4-ETHOXYANILINE 1889111 4789115 37485340 6477153 2768713 8409847 111947224 323975552 272202688 228463056 8950588 689573 3168933 2219890 4874590 7324042 93482 3221672 188771
25-HYDROXY-CHOLESTEROL 13059205 5886938 48942436 881287 29384408 62978824 14999898 12654727 310169 19802614 10757489 22489194 13957721 22476720 78423176 81662 41790 154696 4253.35
4-METHYL-4-OXIDO-PIPERAZIN-4-IUM-1-CARBOXYLIC ACID [(7S)-6-(5-CHLORO-2-PYRIDYL)-5-KETO-7H-PYRROLO[3,4-B]PYRAZIN-7-YL] ESTER 5471252 6304784 12276469 28873386 10305164 14664839 7295647 4381416 1075140 2034408 1054866 8365844 263932224 2236544 75192256 2919122 586610 182967 339016
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID 2180151 2389004 3686207 7353392 8655899 8649828 2703463 30797372 10480908 31321038 6018755 12911298 4642144 5120712 17262530 2850519 279505 133447 434849
PEIMININE 157419008 226674 1486633 2263271936 111876 93738712 111876 3149553408 295778 5065625600 149385 1154365440 3884025 111876 141002 429136512 235661 576565 111876
1,4,7-TRIAZONANE 845386 845386 2443676 845386 14908017 845386 845386 845386 1839485 3098785 845386 845386 3348839 34883928 1402914 14051157 6062 1228897 845386
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATE 52823 163852 585998 52823 699757 52823 657135 52823 52823 315320 2125653 52823 52823 52823 1150140 52823 84567 91296 56335
2-INDOL-1-YLACETAMIDE 309370 480439 49713664 24544612 284070 3591342 488750 4518653 1432940 514888 6431832 5872963 194448 5789520 3320524 3997130 150879 185296 57332
L-PROLYL-L-PHENYLALANINE 15868241 1480678 1659724 600927 8621799 138110752 96341864 7056484 32805636 61868688 180291808 207717008 5437869 244532496 14448063 50706712 201057 341783 24297
OMEPRAZOLE SULFONE 71488720 20228300 113458 150724 61530 53902 24129602 462653 105987 55637 756627 3253 75861 3253 58090 3253 8925 10111 3253
9-METHOXY-2,2-DIMETHYL-6H-PYRANO[3,2-C]QUINOLIN-5-ONE 36246496 16819868 13378455 33171746 5946264 10850553 6532807 60788164 36311140 40010860 34349004 72814288 14997309 3533647 15627530 8312190 15552 19841 6200
4-AMINOPYRIMIDINE-5-CARBONITRILE 112119 4235 7468458 4235 861736 4235 4235 4235 490873 4235 9111024 47462 115766 79439 4235 37040 5129 9856 4235
VALIDAMYCIN 286085568 106136104 252849 226915 233706 2856520 128374328 449427808 291942 493603 218457 1214821 11967539 703734 288600 92698 52110 108423 186056
2-[(1E)-(HYDROXYIMINO)METHYL]-1-METHYLPYRIDIN-1-IUM 1117795 2453051 1493829 913709 3390575 13754475 1525100 574518 2135552 12078392 1710803 4918820 25007750 1423042 1388880 10121671 96147 146229 692890
(4-ETHYLBENZYL)-METHYL-AMINE 3216562 183714 3128929 303170 92182 312572 92182 356544 92182 702325 405542 92182 10866386 191303 376363776 92182 591356 166305 851847
(2R)-2-ACETAMIDOHEXANOIC ACID 1804497 8210468 16357744 28321376 2234138 13522738 23498194 30779448 73288680 124154400 8749730 30100564 1283327 8893150 4748561 9424009 74492 280462 77769
2-CHLOROBENZHYDROL 52221344 103472432 70752 779 2722542 27747 124098 97856 1518341 457058 2528490 97025 2031835 2080015 102054 29000 779 7729.4 4253.35
(4R,4AR,7AR,12BS)-9-METHOXY-2,3,4,4A,5,6,7A,13-OCTAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-ONE 1121959 168203 4932254 478037 168203 687174 168203 1387472 2609109 1903102 402151 603908 30271798 1247405 9756836 55111896 671091 168203 183332
2-(2-KETOPYRROLIDINO)ACETIC ACID 3960203 2577203 2665610 2298186 3123997 180816 3068771 614898 448331 590119 2167660 159179 448246 159179 159179 2343835 970805 401904 500493
3-SUCCINOYLPYRIDINE 525222 471416 2030175 4613873 139488 736889 2420674 887241 31741998 527626 890822 1645893 1851809 1373097 727322 143800 139488 148594 4253.35
1H-INDOL-2-OL 8075 174492 429752 2411399 8075 8075 8075 585183 693230 2130203 610781 1572354 1686025 294684 13948064 422347 90686 288133 8075
1-[3-(ACETYLTHIO)PROPANOYL]-6-METHYL-PIPECOLINIC ACID 188888 420174208 1108109 24325202 164032272 221074240 91889096 710512960 441208896 2198984 1827817 394278016 372436960 17130332 6497564 7433663 99351 175058 1687104
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM 84922 1929522 2540481 2570214 14299873 84922 84922 12149983 3557611 84922 36746652 84922 13776873 18145314 88337784 1230603 553163 148651 84922
2-[(1-HYDROXYETHYLIDENE)AMINO]OCTANOIC ACID 2469645824 2874336000 2390804992 17986740224 1921071872 6610411008 1916179328 3893847 4949486080 27718979584 9411620864 21000620032 1356632448 6028492288 1280063 11417364480 743520 1064429 105902
N-(2-KETOTETRAHYDROFURAN-3-YL)CAPRYLAMIDE 35399896 881942 1648668 817417 2507505 1119995 717267 1104202 852232 2471598 2295099 109278 2488592 606420 134597 741626 32739 688763 1345176
5-UREIDOVALERIC ACID 14494596 960315 38762260 2759442 767824768 7477507 665408512 4247115 692856192 469097792 4634623 1470254 3186588672 499555232 2920491 1825705 5925946 4009556 4832402
NICOTINAMIDE RIBOSIDE 2601832 483905920 1942040 8166384 5457271 2045834 1240072 189958 7900931 33973564 4775518 25086848 86490240 40303088 7273123 74631680 478692 532251 790170
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHAN-1-OL 2146793 997950 5606366 1356994 5998559 304637 172060 2367043 2188603 1226939 5304351 4936847 1780145 5197493 958620 5274993 1178614 288916 683052
SULFAMETHOXAZOLE 1306 7935071 1306 1306 1306 1306 1306 7101 1306 1306 1306 1306 1306 1306 235180000 4957 6062 1306 4253.35
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE 246635 496549 32985526 381402 1239125120 505677 1073703808 2790532 1085626752 744714496 10465196 1128256 4373164032 730894080 768622 283764 331392 106547 81037
5-AMINOOXINDOLE 114527 683785 4023972 655846 1467634 13283905 7598598 9388474 2782611 5808305 1565695 1732537 413268 856327 1277909 2692400 114527 504681 453319
4-PIPERIDYL(PYRROLIDINO)METHANONE 11350940 1239756 6499540 37432 19516740 37432 1725646 625315 38514028 16038058 4973608 150630 2486531 4706490 5889135 10704441 222612 115674 37432
(1S,2R,9S,10S,12S)-12-HYDROXY-7,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADECAN-6-ONE 2957097 1390312 836735 1648468 1179827 260570 260570 260570 260570 1273065 260570 260570 1646910 1650965 260570 260570 260570 7729.4 699102
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL 244009 315426 336629 609480 12616871 374168 666563 336401 1085988 777525 3412585 409258 2376657 16214461 272765 1108127 47011740 43800348 1786611
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-DIHYDROXYETHYL]-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE 3338 580129 3338 3338 1184047 28644 716792 486688 631776 213763 1499137 8205 609378 36690 3338 56646 56880 67713 18636
1-(1H-INDOL-4-YLOXY)-3-[(PROPAN-2-YL)AMINO]PROPAN-2-OL 238533 15807518 1281421 169158 1076991 147358 2100601 1829686 989241 1650138 8210235 21477016 1004672 116176 3328067 1582584 48048 93499 4253.35
N-ACETYLHISTIDINE 13220121 201269 9016500 5042520 511051648 22607400 96448312 10139665 4156220 16651461 506465 13433844 10613476 90018864 61454064 21743658 80334 92876 313409
7,8-DIAMINONONANOIC ACID 2541169 2404220 14161677 16679006 238941024 24023500 14996083 27251142 106485688 32227794 3570539 17785396 147283568 85735248 824445504 69357472 1648884 144329 36792
2-AMINO-3-CYCLOPENTYL-PROPIONIC ACID 40005364 224814 67919 204778 67919 299275 67919 2617957 1565644 1286638 67919 339971 918282 2273206 12871645 2221711 67919 100288 163968
(12Z,15Z)-9,10,11-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID 2949512 2204067 16305610 30288334 10612383 15139471 8969693 15833526 11438038 14542547 16570910 18310714 6159996 13332440 21076908 12543126 127178 366055 142330
4-QUINOXALIN-2-YLBUTANE-1,2,3-TRIOL 15081066 2024137 1679677 1854764 85206 23287594 872977 9400044 1559468 3709934 11112325 2833237 1310823 1460842 383233 1243721 51329 60154 36209
5-AMMONIOCYCLOHEXA-1,3-DIENE-1-CARBOXYLATE 316168 2200551 4936462 912302 1526399 6789669 2942618 8098283 9461754 7759949 3398583 8669299 895750 3110519 2079559 2804780 692108 139582 358092
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 2097 93027 2097 2097 160238 8557 2097 2097 2097 2097 2097 2097 2097 67010 2059128 2097 6062 7729.4 4253.35
IMIDAZO[1,2-A]PYRIDINE-3-CARBALDEHYDE 14941545 12263651 1563976 71339 71339 71339 71339 3428322 1999607 1031967 71339 230849 193334 797763 2690083 157745 207522 71339 4253.35
SULFAMIC ACID [(2S,6S,9R)-4,4,11,11-TETRAMETHYL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER 271760 10613 19996044 777374 9039458 109469 934766 930417 4531349 10864882 818160 2828 54300 299089 1605069 4099427 6062 16600 2828
8-OXO-NONANOIC ACID 3376748288 77614768 73616 259048 73616 73616 73616 121251 73616 73616 716547 73616 28501630 73616 905243840 73616 218171 75298 260287
3,5-DIAMINO-4-METHYL-BENZOIC ACID 624377 770101 1640682 1855622 2476999 45545292 1699707 26910576 975058 1523006 3943386 9553897 631224 958671 268936 5816662 107694 140909 64440
5-(2-KETO-1,3,3A,4,6,6A-HEXAHYDROTHIEN[3,4-D]IMIDAZOL-4-YL)VALEROHYDRAZIDE 21467462 3825375 562650816 409266176 48656064 218545296 99934056 41062492 4963569 843926 3129032 35897736 45995936 74602840 3343681 17792096 6062 7729.4 4253.35
2-AMINONICOTINIC ACID 1015893 846815 1730698 764371 1539299 1056136 1057085 121359 938654 1889177 1742069 1171054 3092865 1069729 2495949 2488745 117660 823644 706295
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE 343457 107910 169990 463659 221512 5593909 628952 3385019 329791 583302 23288256 1664300 341348 473867 8122291 726781 50033 19804 16041
2-[ETHYL-(3-METHYLPHENYL)AMINO]ETHANOL 3031270 188113 5499388 13603552 18432060 34496412 602905 6365184 4753558 9340088 13831138 3630112 2028567 201644 2316697 1643754 130562 170627 34429
(2S)-2-[[(2S,3S)-2-AMINO-3-METHYL-PENTANOYL]AMINO]GLUTARIC ACID 22410624 9879167 8334130 3230384 5692747 87902496 24316510 74039592 7415681 13068752 3333758 26828214 96876984 207224512 3958469 12365350 191023 51958 416926
2-CYCLOPROPYLACETIC ACID 58534148 1513836 33019020 384903 1243801856 518634 1078247040 2780470 1093201664 748975040 10516010 10303086 4377078784 735053952 1195166 14066035 346185 108921 74804
L-ASPARAGINYL-L-VALINE 4098103 1509365 3017427 670879 1386745 11166258 3399566 3040551 1650978 5817996 2106073 5171903 31911280 24758938 520931 10085678 25475 27628 8725
ACETOPHENONE 97743 68689 134051 89372 124396 600128 171741 185227 100733 320947 64626 69594 186596 75229 65713 116000 604765 430752 621419
(3R,3AS,6AR)-1,2,3,3A,4,5,6,6A-OCTAHYDROCYCLOPENTA[C]PYRROLE-3-CARBOXYLIC ACID 1149365 1148517 201707 493068 1404740 429090 488462 3692502 871801 476104 1108972 2650393 1418540 655101 657420 1605706 246800 264974 952238
GLY-PRO 19917474 33440758 9543495 2670023 9063664 55198592 7579351 6574048 7723217 28230404 6521921 29213040 90110248 175362368 8921606 34482932 458629 461918 172671
(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 20631666 13511212 10088745 4652118 21136186 20139440 39833896 52307008 36458536 18907000 71416032 52488080 9107363 2314423 20812312 6220765 6062 19231 4804
LPC O-24:1 1403676 33722540 1099121 5043 11778038 5043 1301922 10284813 2080837 239023 794515 4787816 48983980 2017171 1093820 463904 6062 7545 5043
CROTONIC ACID 1750386 1586826 109438720 618001 109014000 1051563 123110424 1239800 2558385 116414624 176967648 11010564 34597240 567580928 77003168 1494223 164224 207649 1353882
HEXCER 17:2;2O/23:0;O 4161679 28664 7540481 2423071 247030 7582767 10248636 4073012 6255295 79364 16470494 7248693 625704 2497745 622166 8467164 6062 28664 4253.35
TIOTROPIUM 12719065 2818370 3813066 4538834 2762935 582293 2865488 1187527 3834018 4894911 1437530 2969163 2118312 7436768 5525311 21681130 3049553 959687 906215
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE 5484805 32972572 8995703 53368604 53537132 5989307 2324577 5158321 4188711 6411000 74653200 10184485 20899366 12454636 3479319 6527880 17062 20955 6563
2-AMINO-3-[4-(CARBOXYMETHYL)PHENYL]PROPIONIC ACID 20901100 7496161 6229171 11472595 9438397 14003885 12188062 35696916 34561724 51467324 39011384 32286536 4490139 6661702 7162279 2888433 45903 189479 12654
(2S)-2-AMINO-5-(1-AMINOBUT-3-ENYLIDENEAMINO)VALERIC ACID 6725436 12000600 246711 1839219 1566186 12983381 4360227 4667675 246711 631006 520833 1471564 155318864 3297730 439908 1757950 6062 2260101 5113790
L-HISTIDYL-L-PROLINE 47719060 35473584 31008066 1798994 46501740 135592464 23622422 23043312 38458812 29868078 43708896 104624832 34750012 294110752 51432184 25223376 83621 87763 4253.35
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE 12266633 21806856 32023158 17828074 9535827 47266508 115524504 24967364 21636884 68863216 20128166 74521640 23065058 296951456 14051536 149243008 190995 426162 201870
[(2~{R})-3-CETYLOXY-2-ETHOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 19346532 75829608 14871626 1411123 56327776 197650 5431159 23072784 59655912 27406600 27153144 44885032 96425896 96894496 16379631 13672061 13186 12169 11359
NORFENEFRINE 1312669 1771201 8452790 3487381 1857207 5927832 1898352 11224012 10252452 9038891 2165245 4817912 2119897 7971217 14408092 6033683 91771 237649 512725
CROTETAMIDE 54715 54715 1054374 252179 54715 3499170 54715 2659425 1283762 527288 247485 819346 1965123 3026071 300447 1915716 295388 141737 54715
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 29526296 79309920 2058304 597442 112146648 627175 14407447 1364244 117792 508388 2786016 1491230 105921704 2400036608 338487520 55832392 465966 550429 419677
2,6-DIMETHYL-4-QUINOLONE 163503 96645 65459212 3059105 138920 167650 123346016 238087184 457231040 259458512 373412 351322 498017 41060 273432 464105 75369 55970 4253.35
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXAN-3-YL]OXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL 1460 1460 52370 1460 1460 1460 2063387 19748 1460 1460 2560874 22420 1460 1460 2144106 28629 6062 7729.4 9732
N-(2,6-DIMETHYLPHENYL)-2-HYDROXY-ACETAMIDE 3063043 4816804 6591029 17397360 13599745 257614800 15014907 177226448 3920464 12421600 6004289 16502805 2967815 3879446 7928447 1507929 400757 617756 80294
(3-AMINO-5-METHYL-PHENYL)AMINE 39290668 6804747 1367823 5350972 33239694 46651528 74988944 16484422 33237142 64349956 11767399 63976344 2069778 14722586 45230984 37598392 92681 137888 45860
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(1H-INDOL-3-YL)ETHYL]PROP-2-ENAMIDE 121148 105956 4615312 72602 23121358 51962 46933348 318849 1212499 536406 51962 78946 9575902 483554 29593946 51962 53661 80555 4253.35
(2R,3R,4R,5S)-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL 20424664 7276992 19593086 450577 26720910 100594 27996612 798044 22018914 42109740 65442840 89382760 669936 30827592 46120560 886926 6480434 215771 368210
1,4-DIHYDROXY-2,2-DIMETHYL-PIPERAZINE 41895 4412930 3879304 5960781 34141 136475136 117644 81228 61457 180444 5818197 74221 1484942208 1410487424 65699560 82177008 49199 8064 6562392
2-HYDROXY-2-METHYL-BUTYRIC ACID 216932 263001 258064 351996 2706613 352469 1338019 1200469 3473363 664933 10465196 322763 13234295 1355767 932723 350727 256141 111730 16242
CER(D18:0/18:1) 50262168 74470392 91706912 12916240 23866080 102422608 12853542 123942880 17093760 12927708 222261680 138351120 149632848 25424134 52147844 26679370 11470 10523 8399
(2R)-1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-OL 86246 86246 58536420 14794521 86246 1594183 86246 7972348 86246 94556 4944463 508208 86246 424084 86246 1131457 6062 102840 243332
2-[1-(AMINOMETHYL)CYCLOPENTYL]ACETIC ACID 1426985 4031251 28974086 8969467 119127 665499 837511 1017966 427581 7230350 1269204 44586244 534360 161692 92546 10017582 92783 125130 464964
L-HISTIDYL-L-LEUCINE 14452820 7863537 35205824 15589932 22994484 21932770 11186079 32385154 28366322 102754776 44510220 67689448 266257392 177451248 10464997 30178108 16262 7372 5714
2-ACETAMIDO-3-MERCAPTO-3-METHYL-BUTYRIC ACID 531272 20261 406616 317485 53333 575952 243663 3837241 175207 765781 29762 4753741 22990 117549 43617 464299 18771 22779 13937
5-HYDROXY-3',4',5',6,7,8-HEXAMETHOXYFLAVONE 33207182 12347050 9813150 20669404 205602 71359 3948654 647049 51313136 492177 11462662 71359 271242 4892939 21221808 1136685 6062 7729.4 4253.35
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLBUTANOIC ACID 12100338 2622930 254033 6728514 1495059 61494924 313960 19878076 3688705 21304854 4167341 41271476 61402588 118735472 1966692 68114704 3449 14503 27047
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE 243535 660133 175394512 1596276864 4387252 199127808 654303808 9036177 501368416 7704460 7399487 6064825 695454 2945226 12102136 9258598 21455 33389 83036
PC O-15:0 5771297 69959832 15895082 4795643 4078984 30926698 4687433 14409360 4865172 25793460 23005348 1172083 2614061 2167720 7178524 31216456 4546 9327 6423
N-6-TRIMETHYLLYSINE 992282560 105245456 106884688 2232898 1319982848 46846604 1138667520 7129973 661747840 2313391104 1369363072 34391940 4082206720 4968709632 2241348096 52260420 156707 123984 1817679
GAMMA-GLUTAMYLLEUCINE 634764 1196687 860525 3256703 17361342 1342081 2496323 709815 1943995 720327 714510 2726784 157489664 12923056 1655140 649488 196860 6948 2555835
N-(1,3-DIHYDROXYPROPAN-2-YL)HEXADECANAMIDE 1357967 3267223 1718209 4872323 2102966 9810112 710427 33569636 1892373 5908975 2136968 7370736 638924 3120403 2414124 6272097 64803 111640 25912
2,8-DIAZASPIRO[5.5]UNDECANE-1,7-QUINONE 746460 1809054 994215 16760 664832 398920 276271 1979147 3146339 18058518 1160257 1017391 4311204 1916903 999844 8608689 16760 126894 92339
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE 17488916 35570 642244288 82140 33360330 35570 8113658 35570 3899997 278704 14347111 35570 3859008 2439200 4075807 5891178 6062 7729.4 4253.35
5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID 2847922 162776 320689 28952 3413292 833851 1782778 27873 186393 517392 3842120 247852 632988 951639 2204141 595783 64571 71960 27873
L-SERYL-L-LEUCINE 120361728 36309556 57856744 93236672 18075986 135176416 54659600 74154200 38763008 246764528 79828064 109353840 141854720 179341168 32490348 81078488 44641 7255 64292
3-AMINO-4-HYDROXY-N-METHYL-BENZENESULFONAMIDE 4792019 4237798 5291582 1455299 12573274 70813 4637733 7391924 14779010 6220541 2604571 985474 1140641 70813 3566663 2200918 16600349 2185110 70813
PYRIDOXAL 5'-PHOSPHATE 2801517 1597438 15575461 73493664 368643 53299912 4025561 5758872 19550962 1964634 3465981 48034976 2042251 3053518 3427801 12324651 167716 106820 67129
4-METHYLPIPERIDINE-1-CARBOXAMIDINE 259214 9428899 1357995 1172322 1143291 14496362 1283381 30326806 3019603 890496 2295774 7504294 468186 1673114 398189 4349561 243800 215451 1771466
(2S)-1-[(2S)-2-AMINO-4-CARBAMOYLBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 4372793 6892153 2707331 91355 5021075 4133529 250779 1076185 620922 259171 8071842 1175493 41028276 270386400 8458268 19698014 16500 6149 44617
(2S,3R)-2-AMMONIO-3-TERT-BUTOXY-BUTYRATE 38094824 42492628 22014908 21760868 10650725 86384024 3469042 33283634 20349838 41168276 14866469 113465104 46410676 204388512 6886336 54098820 481784 37756 119381
(E)-2-[2-[(1R,2R,8AR)-1-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]ETHYL]BUT-2-ENE-1,4-DIOL 9089125 8799 109644456 1073833 5297424 8799 8799 8799 20367502 115329 2183341 59413 8799 38522 3956431 9994227 15966 61990 29452
1-(DIMETHYLAMINO)-3-(1-NAPHTHOXY)PROPAN-2-OL 11922904 154529 45183 113021 7530 80690 184031 1682067 138300 41584 7530 25419 51208 60600 981067 52107 6062 138340 7530
PHEOPHORBIDE A 1302009600 31148152 116393536 199012064 530634848 129231944 1337606528 10806666 739672256 370368480 305015296 6403697 7980955 131829312 95087696 280417920 96405 194340 3562
APIIN 2398065 35234288 397761472 268597 74558000 87924 73415376 8344739 161859600 11822745 22905768 8383068 2676755 201318256 21360328 3305305 6062 3503 4253.35
HISTAMINE 244918 443818 154074 146322 277926 131194 785420 120712 312974 98553 231483 138317 177611 631343 120273 259962 254326 181789 338674
2-[[2-(2-HYDROXY-3-KETO-2-PENT-2-ENYL-CYCLOPENTYL)ACETYL]AMINO]-3-METHYL-VALERIC ACID 61894364 33031518 673711 916561 12040331 3533397 1711223 4086082 2872506 740160 8838652 13442176 4977440 776689 5409651 30343484 14210 30824 30571
2-IMIDAZO[1,2-A]PYRIDIN-2-YL-N-PHENYL-ACETAMIDE 1314754 7098009 6002 6002 6002 6002 6002 66468 47630 6002 77635 6002 6002 28843 10015024 20821 6062 8543 4253.35
4-(2-FURYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER 92182 3762 7865349 106535 59882 3762 24018808 11116567 5780542 2519879 46618 220956 39810 3762 195500 57657 15157 10512 3762
METHACHOLINE 4129978 3782119 32792050 82564184 540496 14471733 935181 3479176 3519952 8048902 3514351 38555348 472868 1960869 9752752 5246553 362755 308895 124884
(3R,4S,5S,6S)-6-CARBOXY-N-[2-(DIPHENYLMETHOXY)ETHYL]-3,4,5-TRIHYDROXY-N,N-DIMETHYLOXAN-2-AMINIUM 57021032 2312242944 581907 5473 5473 422079 5473 5473 5473 5473 650434 107614 3453783 5473 32764 133583 6419 7729.4 5473
CER(D18:1/18:1) 174907968 334602784 168357872 26038248 120461800 191114080 65131256 30961702 66465984 25129934 700905152 383560320 1171528832 126682968 417519072 96235176 10722 27583 7323
2-ETHOXY-4-[({1-[2-(3-HYDROXYPIPERIDIN-1-YL)PHENYL]-3-METHYLBUTYL}-C-HYDROXYCARBONIMIDOYL)METHYL]BENZOIC ACID 4031589 4031589 13554940 4031589 4031589 4031589 29854240 13057275 1008985664 584442368 4031589 4031589 8895542 19892534 4031589 59641968 6062 7729.4 13098543
(3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-HYDROXY-5,7,9,11-TETRAMETHYL-13-VINYL-2-OXA-18-AZAHEXACYCLO[19.2.2.13,10.116,19.04,9.014,27]HEPTACOSA-1(24),11,21(25),22-TETRAENE-15,17-QUINONE 3658114816 3387780096 174697312 193481904 105690456 74369400 29908384 31704286 10963901 7585437 76621480 49611840 245911168 63133728 80146072 255605104 60900 17465 21879
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL 24907550 13419828 9089725 9540168 403778 74267912 1725533 75966768 10191535 132905224 14392705 251320512 3379080 26200518 2422343 273225664 40916 19605 4253.35
N,N-DIPROPYLTHIOCARBAMIC ACID S-PROPYL ESTER 830357824 427875104 373525856 762015 375453248 1517224 333714624 6895957 75708200 725305216 2125546496 34830496 203437008 4413117952 78536728 5183222784 710929 481443 213166
4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZALDEHYDE 18845440 20896146 14287825 25562504 81354576 52255592 2908645 19416102 6521262 20730084 7812401 37207232 3751795 46804516 142853136 24060308 94187 71990 14765
3-AMINO-N-(3-AMINOPHENYL)BENZAMIDE 123185960 121168 4881768 4497594 2491933 7526597 2601699 95027320 4294525 7406070 7333614 14223994 641229 562775 1456045 4006566 116892 126490 909949
PRO-HYDROXYPRO 13403061 14412040 386959872 466237 118592248 1483049 1622921216 658594 396306752 535538 817134 1603425 1355039488 7320584 311204448 2277617 124679 91339 223664
2-AMINO-6-(1-AMINOETHYLIDENEAMINO)HEXANOIC ACID 51644016 5169825 5988209 365892 66963688 2537512 65761136 2129770 37080296 132683000 75141768 1800570 207391152 316505504 145152992 2684252 3729901 7729.4 695415
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE 5981247 4791268 6305483 95971 6798523 511277 4729415 120369 1256690 70224 40185 145500 54660896 18240966 12353053 243246 5492 7729.4 11801
PREGNENOLONE 1181571 216089 43794 6756243 353118 3179534 43794 4452843 231493 58321 17069964 1953726 607288 453991 5226695 1618954 52814 73854 43794
9-[(2R,3R,5S)-3-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-2-IMINO-3,9-DIHYDRO-2H-PURIN-6-OL 3671694 111841 8010261 1564838 226715 5721293 960845 5730239 953057 18471394 4713318 6171967 9259689 566357 10148884 13725367 114590 117915 4253.35
(2S,3R)-2-AMINO-4-HYDROXY-3-METHYL-VALERIC ACID 58592648 993730 1952652 2048781 4545760 8623420 187730 85247752 77139 2009325824 34789608 62638916 1591105 225740 17409080 8593594 69376 441795 181894
4-NITRO-N-(1-PHENYLETHYL)BENZAMIDE 2589358 4729105 1463742 5206500 2113 1123007 2113 1671664 2482495 2818748 4557281 4523390 2113 1093131 4008812 1872094 19336 9853 2113
5-ETHYL-5-ISOPROPYL-HYDANTOIN 180545 123162 1044476 817434 2132763 510404 240952 1510013 929686 566163 892368 1580456 157133 148805 417583 856328 868785 176185 3882232
L-PHENYLALANYL-L-ARGININE 486955 245591 1278569 68355 1718103 5140192 1380289 1112853 4792072 17893124 4896869 6079745 22519344 103679928 1295831 20784444 74666 79700 26682
2-(4-PYRIDYL)ACETIC ACID 430264 9060875 2202037 5834691 480895 1329009 9795237 696537216 265026896 631808 1401042 3268179 647047360 1530287488 4494700 2119713 779192 382352 1006542
N-ACETYLTHREONINE 37887404 848713 2457505 992600 2960237 1108361 6818733 2541985 1874580 1761325 4833588 1642715 1674344 8530033 2916275 1347284 481184 61723 189628
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE 1404585 12207 126000664 2978074 3181390 46725 42798552 72299 4443125 1636629 2930997 75894 557824 31478388 729848 13543639 12207 7729.4 4253.35
(2E)-3-(4-HYDROXYPHENYL)-N-(4-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}BUTYL)-N-(3-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}PROPYL)PROP-2-ENAMIDE 1497656 4600586 4869673 180482 269872192 107161024 343255616 2678298 110250224 40897332 151023168 2330344 38211096 10922411 266963232 147320 8280 8658 9962
N,N'-BIS[3-(ETHYLAMINO)PROPYL]BUTANE-1,4-DIAMINE 3388908 327244 146149 71305 39405 92377 224569 51039 311448 240103 14760686 21416 59231 5992989 27427 218510 56634 277333 54531808
ST 24:1;O4;G/18:2 109476944 35318220 22234204 4496783 20787894 46509932 41147508 31069964 11363540 66964712 107869912 42281188 77102112 6842557 33457724 35714396 6062 9588 4253.35
8-METHYL-3-OXIDANYL-8-AZONIABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE 123447640 135133808 14573889 25802528 20476632 25481912 107014664 170031344 90568248 132035264 118120960 126812328 32850306 32276360 23635680 30493990 955210 236803 284541
2,2-DIMETHYLPIPERAZINE 736921 161748 383643 2906168 294220 230473 450961 68948 919645 2541988 425065 1232124 50397 70412 511123 679120 1615387 1455537 655144
(3S)-3,7-DIAMINOHEPTANOIC ACID 37957340 8171467 241399328 4313866 41922212 5222994 6985243 14628278 46363228 877465 1004261 22974900 1900448 14368263 5332960 297125760 47479 21545 9580
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3-(4-METHOXYPHENYL)CHROMONE 58772 61648 48524168 41951840 171788 510378 1099964 32802380 284498 1437725 479033 58772 58772 166063 3975060 217387 6062 7729.4 4253.35
1-(4-BROMOPHENYL)PIPERAZINE 264091 83909 307235 261724 158722 291656 112825 85295 195414 136275 132151 236476 992654 1106052 546723 270089 973001 257029 1071347
1-PENTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE 280313 8665648 1518583 142904 595871 137606 154543 1431139 4871162 1690308 1553073 1854959 3655288 8104516 1497578 262840 1489 13133 80818
HEXADECYL 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE 10805 158361 9075 21955 9075 10286 9075 9075 9075 9075 9075 9075 52673876 381433120 176349 61915 6062 12877 54257104
1-PHENYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE 93468 11441 1981332 1549067 127826 51481 7850523 1427548 27513256 3401609 200712 397301 38149 376090 66429 3786614 15612 11441 4253.35
3-AMINO-5,6-DIMETHYL-PYRAZINOIC ACID 76008 76008 5093575 371770 4757092 2705255 2833454 172118 1647539 2845535 5663547 2847787 76008 977581 654479 2446807 144406 331649 76008
NICOTINIC ACID 6095846 2683020 1413382 261538496 234580720 4335758 89989392 2274334 2943554 3531470 4850777 3125998 3904799 2006487 681963 3753356 2829415 1936474 1171998
[1-(2H-1,3-BENZODIOXOL-5-YL)PROPAN-2-YL](ETHYL)AMINE 29483320 1489914 204066720 55384660 2349112 5258034 5033752 2524950 36868844 6419978 3727156 2904443 2919693 3620237 3063061 3620833 33347 219285 232192
L-PHENYLALANYL-L-METHIONINE 66026028 2159978 32200788 34121600 238815104 58499344 3198865 46562484 20331380 93365328 30399924 204221744 37638100 294382368 224968688 73730592 34532 34818 14324
(Z)-3-(4-HYDROXYPHENYL)-N-[4-[[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]BUTYL]ACRYLAMIDE 208122 136043 4144984 139929 741952 1277246 117709 2775383 3296947 535432 1789605 931901 230305 2446306 1573733 740440 126374 117709 4253.35
ANDROSTENEDIOL 2334299 741604 1441458 1162747 7249204 1476056 946928 85676 2982064 3296434 10098269 1318918 9121916 6672688 7974996 1695999 9163 13616 4253.35
4-METHYL-1-PHENYL-PENTAN-3-ONE 1181571 216089 473047 6756243 353118 3179534 475710 4452843 231493 64160 17069964 1953726 607288 453991 5226695 972379 55765 56109 136212
(1-TETRAHYDROFURAN-3-YL-4-PIPERIDYL)AMINE 10627977 8758004 426332832 1591115 1591115 271568160 531915840 22106094 180783968 1591115 1591115 137515968 6397167 13659848 4019436 1591115 6062 7729.4 1591115
2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ETHANOL 12872415 5266885 37890412 45339208 32870194 39261292 81056456 104315496 88063512 50097084 41652200 63260944 11132158 9023816 37653084 31777214 39096 109584 47260
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID 332658 696 696 214636 219934304 529894688 696 696 603004 307477 696 115893 155237 67401 11757 696 6062 9292 696
LPC O-22:2 1250 7761040 41997 81078 2297517 1250 1250 1804284 137816 1250 849829 3461447 15773818 764376 209261 1250 6062 7729.4 1250
2-AMINO-2-METHYL-GLUTARIC ACID 1425856 262536 3402711552 836803 44923300 22129722 1571608 43328308 58641340 90915496 30635842 110908544 84704472 263421472 56622752 162609696 1535896 1706181 2550295
3-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER 8381509 10486272 1344019 3247725 2016323 3664936 6358390 12517878 5946359 8815921 6522485 16014354 6305410 3716632 2417714 3478707 88192 188761 105421
2-[(4-CHLOROBENZOYL)AMINO]-3-(1H-INDOL-3-YL)PROPIONIC ACID 258719 9279994 7718873 13287184 587446 17425776 1706769 361403 8839456 17419626 7513019 26468074 4882566 54424304 9254221 16458325 118769 101155 55970
BUTAN-2-YL 2-(2-HYDROXYETHYL)PIPERIDINE-1-CARBOXYLATE 2042714 97011 97011 892549 478203 9981539 550596 4723067 890812 177570 1417748 11828518 97011 137149 1298271 608978 101000 97011 213755
2-CHLORO-N,N-DIMETHYL-NICOTINAMIDE 743178 1832831 726261 392710 1952174 13283905 1364791 1527201 237569 484837 1565695 297596 880611 489716 38574 183357 38574 193725 435265
L-THREONYL-L-PROLINE 84646440 136288272 119076256 27892336 76482104 353118432 36673136 62381228 78981336 117539840 39132296 302443584 330362912 410038912 52777580 104824304 125053 92946 23983
1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE 16763920 7647579 8903509 937907 117149 12504067 117149 12239982 1125256 10166540 11989474 13978843 518454 213367 1329366 5488902 138242 117149 4253.35
5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONE 2232448 1580058 307034624 14956 571071 215066 7749732 14956 598536704 135472240 3253179 14956 3817564 86036 33323060 79933 14956 79452 50269
3-(N-METHYLANILINO)-2H-FURAN-5-ONE 2280303 6569 3528669 61935 272440 173223 4383352 13282050 13565556 9676320 972649 2147874 640737 889669 194631 2635469 70366 53091 6569
1-[2-(1H-IMIDAZOL-5-YL)ETHYL]-3-PHENETHYL-THIOUREA 92576632 73789800 296217568 37971620 1034935232 80180800 1686553472 297813056 117229088 250824992 2606885 31697822 1014103360 153863024 1299271040 50801108 126158 348720 150401
5-PROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID 119629 87717776 1719523 244749200 728178 35905420 1954568 267334768 441147200 124033024 3218655 2166289152 41411100 461434208 311898 101632224 3505569 1171921 121515
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE 17740168 229205856 3556192 2060862 58250944 12965670 7154594 6577803 22007810 73545952 44563000 10787628 48244392 7883364 1771539 10308422 126942 292270 31437
2,2-BIS(HYDROXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE 4058100 579141 47558872 4361068 13274934 2014409 115868080 681379648 92964232 6130780 4895385 4840550 1094370 449815 2369365 1876994 62425 72991 10127
2-METHYLPYRROLIDINE 32463128 301799 4323869 4954059 1084167 11388142 301799 3672570 3167015 14883660 6084861 12298604 4346527 20576630 754208 11707680 1035580 1176383 560094
PHE VAL LYS 44284 44284 65847 1020741 1089842 4007899 44284 2258783 824117 3300473 287477 855886 4414840 59829364 44284 12946336 6062 7729.4 4253.35
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 13274517 69959832 7367253 4372826 35525976 30926698 6128920 14409360 2813936 2484745 4146416 8073573 10109962 31439628 20740284 1647426 4546 10738 7918
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 58609 53875 2264140032 700599360 701580 69086 7410 114109 7410 148659 31285 233680 6656961 870496 264597 229119 6062 7410 4253.35
(3S,5R)-PIPERIDINE-3,4,5-TRIOL 8796221 3216711 502296 445474 366867 1496789 57442972 2645702 144542880 19987950 2469985 11615661 119686784 3700292 3636249 2495233 158870 73783 169216
METHYL (5S,6R)-5,6,7-TRIS(OXIDANYL)HEPTANOATE 727726 26200 582219 4283444 1127112 2076149 49995208 16698400 26200 26200 755271 246314 26200 26200 26200 26200 216652 421835 26200
L-PHENYLALANYL-L-SERINE 1300744 3761100 1349795 434233 2260208 1964510 4143765 307746 104654 299494 1602051 525640 11043113 24658704 1189402 3602331 102686 123958 30444
(4-CHLORO-5,6-DIMETHYL-PYRIMIDIN-2-YL)AMINE 255149 93962952 351388288 13305474048 1189122 1068400 755069 301837536 546809 4930679 382521 772242 2421169 176802 15549444 429080 95539 150998 79016
3-(4-HYDROXY-3-METHOXY-PHENYL)-7-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CHROMONE 3701966 2905 34315284 776750 26670514 330703 1215970 209594 49299212 1571781 69264448 453908 456207 421540 86626672 4073833 6062 7729.4 4140
INDOLEPYRUVATE 226585 38869 603956 926155 1165594 2881966 887025 3445232 528024 4153432 234696 1075022 13635 13635 260048 365115 130707 105484 13635
(E)-3-(O-TOLYL)ACRYLIC ACID 47639704 24760668 41007 18487 6324 976587 7286474 694651 40218 45850 11110266 32362938 1191033 54936 91355 6324 8672 9015 6324
6-PHENYLTHIOMORPHOLIN-3-ONE 179280 392784 73974 206321 913923 611193 123471 322987 1024198 232048 418591 254851 1542725 679167 1517605 1003520 819856 94970 288473
(2R,2'S,3'R,4'AS,6'R,8'AS)-2',3',4-TRIHYDROXY-1',1',4'A,6'-TETRAMETHYL-SPIRO[7,8-DIHYDRO-3H-FUR[2,3-E]ISOINDOLE-2,5'-DECALIN]-6-ONE 51869 51869 162874 285244 53827 51869 896428 4379495 93936 293414 74194 56946 51869 651305 11230321 51869 200573 119546 4253.35
L-PROLYL-L-PROLINE 469220960 952780032 1754724608 11179924 1777109376 7360097 2107179392 6156399 991980480 7016932 728758592 3046982 5687737344 35681016 2525311744 13727253 187618 89474 157061
(3BETA,12BETA)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE 16964392 13990723 51613352 32461776 14343192 4631042 3154849 22747904 16868258 12843971 33712816 102581296 101567 5981192 23676148 44256296 10464 35378 7216
(25R)-CHOLEST-5-ENE-3BETA,7ALPHA,26-TRIOL 67955064 2175232 2711273 47432 1190237 6855895 3607236 6850 2186967 2012159 12329847 2546184 16914934 7546256 4731449 3457833 22378 68178 6850
4-[[2-[(E)-3-HYDROXYBUT-1-ENYL]-5-KETO-TETRAHYDROFURAN-3-YL]AMINO]BENZALDEHYDE 1899365 476593 2576073 8186453 12061553 109831 7262243 4409401 3291668 2213423 5272367 973990 430415 9423088 427394 5159239 192818 109831 111401
(2S,3R,4S,5S)-4-AZANYL-2-[6-(DIMETHYLAMINO)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLAN-3-OL 5031 5031 13091257 1569780 5031 1583694 4318407 1355812 4331187 3353457 28014220 65915212 11841711 12484492 13302113 243236 164694 7729.4 5031
[(2R)-3-HEXADECOXY-2-METHOXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE 838676 319337 2194866 2997607 7238542 144555 214309 1871229 13257181 4933389 37417612 7841444 9693721 25052872 8624710 916754 6062 95749 61766
6-METHYLNICOTINIC ACID 234806 5165045 1364075520 38609796 926493120 49042476 4802504 8039426 56352184 15329021 30860816 6433306 76286104 726593 326135840 3853357 138527 155140 1138658
(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE 2398065 35151996 67449960 58108536 27208338 3023074 1027376 8344739 40730096 11850463 33227616 8383068 2676755 5994983 306944736 12259050 6062 6036 4253.35
N-METHYLPYRROLIDIN-2-ONE 1287400448 53914488 1202307456 36795340 262903776 138755120 191514496 471525664 103162528 5412320768 4337558 789189696 94843312 5681508352 2570394 326987616 3093523 2397628 3829909
L-PROLYL-L-GLUTAMINE 19501848 12249559 30654 9652015 2807009 38713632 614340 13776731 3896114 24282530 8121850 36706548 56235344 604678 609239 42122964 127024 19303 969424
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE 9115362 50511184 9412471 11085682 29122728 5747306 6422663 22821278 853535040 7359637 2989057 33509002 924952896 128265376 3518079 117509320 284494 202396 722985
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-DIMETHYLHEXYL]-3,5-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE 42133 22623 80716 22623 564276 25556 3116493 22623 1776547 37066 9031865 28041 630232 22623 3221684 22623 32100 28657 4253.35
ETHYL N-ACETYL-L-TYROSINATE 55238360 52137444 40007876 69155592 216052768 138665504 8561960 50619276 20843508 54303704 20639092 96873152 14110836 116503912 367837632 61059044 52391 116955 129205
(2-{[(2R)-2-HYDROXY-3-(TETRACOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 216270 502831 1103163 307096 1808819 306716 2052555 89811 712653 889336 1855964 6337 831117 23153366 659403 611192 8769 9996 6337
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE 17434818 10167580 7712618 7107609 8457269 47266508 2208688 46701460 7798837 84094640 9364155 154711008 3516858 19860386 3034740 177325920 462446 205032 352855
(2S,3S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-3-METHYLPENTANOIC ACID 1467855 9886762 930705 3241980 348516 36548108 2992985 1945300 527498 4643245 2794273 7808083 40612172 17168290 3969642 3332510 7805 54337 512079
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 6893669 78559040 72198840 1193724544 112113048 67421000 14407447 36411136 76573520 192721344 1068796288 25629632 105909816 2399021056 338487520 55810968 352532 141591 112523
2-AMINO-3-CYCLOBUTYL-PROPIONIC ACID 187230 2011020 1445952 187230 47411880 2326908 6077178 1123417 13061225 2885792 471187 660185 11540578 10617619 22143282 2438942 391587 262226 323817
4-[(2-CARBOXYETHYL)AMINO]BUTANOIC ACID 404421408 40302228 1931975 417665 12953849 126234808 26261880 78123096 11899980 5093671 39351520 123758528 96042384 90200264 21346432 6371653 77732 60225 390946
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 33189672 157305968 18654640 7499601 72040920 2403627 11413042 4437840 83325992 18036810 388052224 70065424 65969956 200657440 57561632 13546241 6462 8834 17192
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 3552123 36607032 7375806 58339208 17937134 517358 338376 1875516 10007041 3312393 28214692 4399519 26849862 136533136 19447780 2963265 6062 8588 7220
1-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE 66622208 256740144 116294552 53215984 164509648 170347424 13525944 5030397 14645318 3785476 5334728 5595293 43523384 392912576 4477167 2876349 3774 8792 8222
(2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 6522 6522 6522 6522 414554016 2193436928 6522 112654 146301 6522 6522 6522 6522 6522 6522 924284 6522 7729.4 4253.35
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID 4082833 3024383 6166460 20325762 3338911 4231993 2647804 10580363 3321926 13459368 1948181 32968982 4884686 3993852 2755354 4232247 771607 641293 463159
PIBERALINE 42033 42033 1816960 240756 42033 42033 42033 2351640 2185687 1400252 457735 948841 42033 1129605 682013 413532 42033 245103 746869
6,7,8,3',4'-PENTAMETHOXYISOFLAVANQUINONE 108640 78363 401284 78108 461389 70225 1001321 24286 24286 24286 3235552 24286 291586 24286 469931 24286 123144 48099 27905
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER 6309005 14201323 31196536 91358056 21108026 41368208 21477000 84712264 44644648 51057008 55517900 55343492 11932788 11281485 24227786 23906540 7485 16630 6560
(1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-TRIMETHYL-3-OXIDANYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 6477 138998 3786981 70651 248780 6477 6477 6477 1309942 6477 971839 6477 6477 6477 585597 536962 8753 7729.4 6477
4-METHOXY-2,6-DIMETHYL-PHENOL 953081 151273 151273 174131 2850802 532917 151273 151273 14790552 752506 698777 552229 1643258 210833 156016 927040 382234 280920 492123
LPC O-22:1 132945 20886118 341760 44152 8437656 40888 9011 8489626 1846221 9011 858054 6452883 35486472 1103915 696320 86887 6062 9011 4253.35
(1-ETHYL-4-PIPERIDYL)AMINE 482805 157716 76205 29377 474461 164188 234663 137874 959634 12661140 35474292 266507 65485 2261707 701030 395019 7245 25438 99471880
2-AMINO-3-[4-HYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]PROPIONIC ACID 662567 3690228 1306559 829079 954659 131628 4308898 1467606 13767938 4920987 3986222 3415017 12064950 1224636 4129365 489745 375829 105617 107251
1-(3-MERCAPTOPROPANOYL)-6-METHYL-PIPECOLINIC ACID 133611 200861 162493 294165 169389 350622 87065 63100 86751 76807 634215 123212 398253 214538 134071 391520 1178671 89593 2404504
PC O-17:0 33155558 157388352 18640088 7510338 72005984 7266888 11413042 4403411 7297671 18036810 21454226 2347945 65984456 7794415 5119922 13527676 12780 8448 17192
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID 65408132 452962304 696045888 8750081 3267117312 35180864 98507664 124668552 724929792 759663104 1082541952 3569820928 70427176 1442056320 137645024 12505441 67792592 23707908 359757
(2S)-1-[(2S)-2-AMINO-3-CARBOXYPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 2320862 15542999 971085 291588 2509042 13088549 1919983 887812 484188 968349 469236 2236021 258393632 109537584 71240 1365117 6583 7729.4 89044
9-(TETRAHYDROFURAN-2-YL)-9H-PURIN-6-AMINE 670985 855499 1043765 313223 753428 788440 936108 646071 1553642 1097144 6452425 273160 2425130 916415 2328274 1249798 643579 220773 112445
5,7-DIMETHYLQUINOLIN-8-OL 2457396 2788978 3492278 1252704 71086 167650 3247519 1840078 2644643 4983417 578767 9223 9223 136061 175859 464105 109052 179278 9223
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE 3522623 4789115 37551512 11456064 5769129 1798018 111971656 325676704 272208128 228830128 1322535 9808288 1808744 1374748 1644144 7330853 156548 3233031 140578
4-METHYLPIPECOLINIC ACID 127762 2011020 1445952 187230 47418268 339719 6077178 1123417 13041472 2885792 471187 660185 11531036 10612011 22129732 2438942 127762 259788 444689
IMIDAZO[1,2-A]PYRIDINE 103150 351097 599859 63463 252837 7539606 1742720 5804169 10793134 9431394 479307 8430673 860421 2560026 536839 5572690 112774 94366 34315
N-OLEOYL PHENYLALANINE 7489429 12313718 13533645 31925246 34945996 41594260 12012074 14125622 28437322 4838434 17494328 36744700 77163440 708706304 229668864 16494554 6062 13488 5453
7-ETHOXY-4H-1,4-BENZOTHIAZIN-3-ONE 166526 209517 4029373 2248936 4892420 13181 789289 3740942 1897099 5156292 1323294 1334404 234728 3495702 7011315 1984299 13181 23705 4253.35
TRANS-ZEATIN 358299168 207521392 702273152 15231191 1015606464 3891004416 1675867264 2883099392 1949729408 2160593920 2765934848 6229329920 54852384 13136068 52050708 10177327 613585 43389 4253.35
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE 109139000 16644856 22709034 650201 53840924 80327096 59684028 23775252 52763996 125841880 38738472 96035120 44835144 50907652 25131942 30451728 104374 449558 1397133
(2R,3R,4S)-2-ADENIN-9-YL-5-METHYLENE-2-METHYLOL-TETRAHYDROFURAN-3,4-DIOL 36579 6118 6118 36274 6118 6118 6118 2023963 39090 79076 6118 137494 6118 19356 90328 98673 6118 7687 4253.35
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID 266987 206517 7318744 1914183 164046 511236 73932320 38834248 46728320 84382872 216429 258066 5359042 307403 163602 557252 119571 286044 4253.35
2-CHLORO-N-{[(6-IMINO-2-METHYL-1,6-DIHYDROPYRIMIDIN-5-YL)METHYL]-C-HYDROXYCARBONIMIDOYL}-N-NITROSOETHAN-1-AMINE 46829 46829 224392480 107206728 46829 279274 81030 989789 63686 105442 288774 531558 1472220 46829 54945 756591 106196 311904 4253.35
N-BUTANOYL-LHOMOSERINE LACTONE 4323593 385150 2243589 2518086 16845876 4248206 639823 3549375 1542685 6970769 2816172 15313930 2493042 22141634 17431848 5478528 140344 400297 286823
2-[4-[(2-PHENOXYACETYL)AMINO]PHENYL]ACETIC ACID 1060486 97088 3131377 449589 1394061 1679971 4515540 4342284 2895836 3081126 2322429 3828864 1198208 2974442 1374263 5692414 287784 292674 97088
3-(2,5-DIMETHYLPYRROL-1-YL)-4-HYDROXY-BENZOIC ACID 144565 210472 1030894 180530 61516 4790 2993580 66307524 112427832 46976064 52113 1342716 1757239 72310 35446 154796 117276 33546 4790
LPC(O-16:0) 51097492 137232656 25094042 7884774 95846856 2316176 22484400 50438596 303674144 101004176 125034392 102636704 204960640 1040892416 89052032 65012552 6062 11148 27825
3-AMINOBENZOTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER 298789 30623302 5981 5981 5981 6093 5981 17894 5981 13157 5981 43907 663177 79810 1152592640 46928 41983 17694 5981
L-TYROSYL-L-PROLINE 3807353 1254321 2863184 1327976 1262032 33488740 3211973 18149090 14248578 28040104 18849732 31892680 28789734 139753728 21240484 28365770 85674 84008 32549
(2S)-2,6-DIAMINO-N-[(2S)-1-PHENYLPROPAN-2-YL]HEXANAMIDE 2051478 907327 81247 962018 3951045 1977785 2645991 2411132 2605229 3156674 2554494 2555705 1717952 4190694 7420651 16476654 81247 149265 94196
CER(D18:1/18:0) 51311532 75660992 92427072 12916240 24848186 103079704 13220311 123919592 17486534 12955500 225492752 139742224 159691392 25833264 55710788 27134286 11470 10523 8143
3,9-DIMETHOXYPTEROCARPAN 81664 149612 28930866 133819 6792883 2290747 2690819 2444939 2995897 207840 5318344 3107896 204846 112946 1957248 1314582 200551 149549 25831
ACETIC ACID (10-ACETOXY-9-HYDROXY-5,13,16-TRIKETO-2,7,7,11,15,17-HEXAMETHYL-18-METHYLENE-6,14-DIOXATETRACYCLO[9.8.0.02,8.012,17]NONADECAN-3-YL) ESTER 1314518 130836 918624 1303072 120772 2099700 190756 21010 154512 32396906 180277 21010 43408 58864 95216 1017615 6062 21010 4253.35
L-THREONYL-L-ALANINE 2711071 1804086 3429502 1471904 1612413 6513340 604998 2727679 3697821 4701786 7022869 2171883 31303776 83227176 1542839 3730610 4827 6303 81147
2-AMINO-3-PHENYL-PROPIONIC ACID METHYL ESTER 282410 3748267 1301863 5308577 1324779 5107872 2253411 1509776 2846888 6750318 1844019 622951 10324245 7094801 4721496 3282304 474644 6620507 4936159
5-METHOXY-2-METHYL-1H-INDOLE 955778 87740 241104 87740 87740 420917 87740 2058833 87740 87740 417919 2494751 206691 87740 295226 87740 237454 132189 4253.35
(1S,2S,5R,6S)-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID 75511168 2865604 1218439 917233 373130 237540 6028027 3748765 14531513 1385654 4580866 381558720 11051068 3156017 1342970 32838692 201591 135405 169186
(3S,10S,13R,14R,17R)-17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,7,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 897492 15163 331945 20452 390399 259223 1794579 2412301 1883924 130711 5373416 3991535 616336 180808 967790 120377 6062 15163 4253.35
(1R,2R,4AS,6AS,6BR,10R,11S,12R,12AR)-1,10,11,12-TETRAHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 9129797 8959882 177508480 222053520 35855464 157047280 10768771 187541584 68391992 117252512 26869550 63994464 1721637 57501168 45636004 100194800 6062 121322 51617
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID 524788 1529893 5384794 1578653 14244279 7085024 14019027 34193540 5039317 9349735 4850016 7833817 1531354 4853640 1814718 5042723 341906 351367 124036
7-METHOXY-2-METHYL-4-QUINOLONE 2280303 8344 1525497 306961 272440 173223 4691100 79457128 2891312 34509360 972649 2147874 108125 297064 194631 33488 76356 74739 8344
LPC(14:0) 34466668 13403547 12008332 4576835 26124114 107249824 3275844 22256844 2390080 15770162 24623706 250054 1604343 587979 3202864 99689968 11520 16835 16667
4-AMINO-1-METHYL-CHROMENO[3,4-C]PYRIDIN-5-ONE 406507 282192 529225 59768 6586 2402070 585040 3285254 1000070 2198180 740376 294254 6586 55182 6105706 511134 114561 7729.4 6586
MORPHINE-3-GLUCURONIDE 1026262 20833 1107419 430272 20833 749797 20833 2750603 1733081 1067177 3167853 966341 36477064 111433 175233824 80790624 537981 531516 20833
(1-ETHYL-3-PIPERIDYL)AMINE 446836 156820 76205 62120 474098 150610 1104163 119592 11786397 12623156 35428880 261499 115962 2272557 5119016 396166 28486 67792 99401640
L-SERYL-L-PROLINE 10418861 33744032 25999844 1862425 19372754 78434888 3948776 23681886 5997357 24830988 18468784 57301768 73764944 76405424 13065871 31597822 60157 118151 101295
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 18103668 60875040 8420298 3790985 42562404 162556 5222368 24150190 63785304 22006010 35394316 42186120 63974440 282452352 26814124 14056451 7408 10981 19048
4-(METHYLAMMONIO)-4-(3-PYRIDYL)BUTYRATE 305320 63280 166985 395444 1879892 563104 2398228 15087284 411260 788417 181946 8027630 580234 667118 113813 5220642 63280 243426 82606
1-ACETYLISONIPECOTIC ACID 11183751 2317962 1092511 27732112 1339413 14797872 2524353 99818624 2457719 2191686 1328496 9226308 2446329 273971 2022796 7834472 17911 359961 233694
1-[(E)-CINNAMYL]PIPERAZINE 60878032 286855 9011 9011 9011 429265 9011 172808 9011 9011 5570185 9011 9011 9011 15648756 22152 16035 19706 4253.35
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID 728537408 594075776 525918304 917300352 4699468800 1272728064 3059848960 877864704 3406151680 1591012352 512011424 2358210816 6907559936 4977116672 8259061248 1781927936 390683 377065 226158
1-[(2-{4-[BROMO(DIFLUORO)METHOXY]PHENYL}-2-METHYLPROPOXY)METHYL]-3-PHENOXYBENZENE 339310496 729781248 77790 113339 191003 91002 31267 31267 31267 50345 31267 38064 663846 31979 31267 116351 6062 32453 4253.35
4-[2-[(1R,4AS,5R,8AS)-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL]-2H-FURAN-5-ONE 49274 49274 49274 147951 49274 978030 1301884 49274 49274 49274 1815508 451605 739283 49274 1246290 49274 145468 72087 4253.35
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 12999133 21923378 19124564 339313152 21897348 14980279 42003404 5843695 24962268 11273501 33458616 15181972 50734416 21002796 1124900 76087 157031 343944 57273
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID 147448 23570 1033670 23570 202272 23570 1767087 23570 2396538 23570 5254476 23570 213036 338538 2281872 23570 23570 54738 4253.35
[4-(AMINOMETHYL)PHENYL]METHANOL 1981862 395005 302593 117314 3778802 2007128 2164064 710320 3406151680 329396 904778 2358210816 5940064 13187742 8259061248 5728213 563496 417591 1207168
1-AZANIUMYLCYCLOHEXANE-1-CARBOXYLATE 3048635 3183022 2172798 2011426 1876154 1365124 2115498 1321994 2458802 1346234 1580291 1019522 835217 3626463 4529514 1667115 546214 424209 713155
ALA PRO 59788260 62997948 59947756 7124051 49708392 303987104 12208285 133002432 59190336 129204192 28110324 179147232 150518896 269596256 27219250 168520752 393169 56336 127566
ECTOINE 5469105 513185 12263426 28814438 5400105 14698695 7295084 31119764 8991537 1983720 40840788 142948624 263878960 1485464832 30945334 49803984 241206 182967 339016
N-(4-HYDROXYPHENYL)GLYCINE 536599 7932744 2529942 2249466 16217331 9853998 6310074 20089292 5772349 2506169 2209460 2018260 1871206 1392108 7299264 1676658 145893 134520 95096
PE O-16:1_2:0 66622208 256735632 116232088 53153680 164509648 170347424 13525944 23254214 164878800 45207648 91163256 88631536 43523384 392912576 138119808 107268568 3774 8792 8222
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID 10445555 1001290 6595409 4210323 5862313 4332873 3701507 11072040 6843908 3315062 1132766 8205785 1001290 1001290 5153422 11441845 7105387 2230552 1001290
LPC O-24:2 1347604 16244494 472094 5275 3911957 5275 228314 4322079 1245106 91687 652378 4882267 30870498 1095916 401699 328159 7068 7729.4 7103
2-(1H-BENZIMIDAZOL-2-YLTHIO)ETHYL-DIETHYL-AMINE 305532 121545 306339 263645 99677 198823 187275 323653 143677 441916 135380 413585 1143895 299484 183227 161260 328535 497443 597737
4-METHOXY-3,5-DIMETHYL-BENZOIC ACID 1384121 946959 220366 17280 17280 17280 17280 169851 17280 17280 17280 17280 17280 17280 723044 17280 147086 93104 112085
(2R)-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-METHYL-VALERIC ACID 710131 620885 1854251 8165918 2491777 6375090 1846985 1344920 4628761 33920876 2590445 53904492 75400080 154679728 1710778 35471456 11544 7729.4 114867
2-AMINO-2-CYCLOPENTYL-ACETIC ACID 3499954 178451 9146499 139876160 41806916 71295056 3423146 841354752 9912199 7588821 19984708 5080625664 131734808 389928000 1212028 1916226 689875 178451 1765269
(1-AMINOCYCLOBUTYL)METHYLAMINE 64381 21967 1525419 29401 248439 524483 69888 23326 835157 305713 32009 141261 5584544 5048475 225275 1893613 5882 7729.4 136925
4-METHOXY-2-[(E)-STYRYL]-2,3-DIHYDROPYRAN-6-ONE 65305584 485114656 66433 7521 49643 57492 139491 126291 8787 5824 66136 36042 601214 80265 9566 10174 4385 41792 2780
LPC O-22:0 141757 4160508 115179 21922 1158234 5715 969666 5715 3829486 66645 73402 458405 9019500 579692 5715 29927 7396 8170 5715
N-(2-FLUOROPHENYL)-3-MORPHOLINO-PROPIONAMIDE 14968722 19343348 39080164 2708315 775433536 7341307 671033088 4188960 695970304 471392800 17402588 11236259 3214384640 502141600 2833802 12390991 5726827 4068247 4756548
N-(4-ACETAMIDOPHENYL)CYCLOPROPANECARBOXAMIDE 725983 317336 1325030 192495 477117 537034 10529143 1317043 639982 8041182 75687 2053659 247676 593204 761446 112584 121696 223443 75687
N-ACETYLHISTAMINE 95234944 16800972 3302968832 318739616 1326535808 1040492544 136218336 350124736 855680128 1879330432 32857892 964782272 1864026496 629192512 232967 191993328 43016 35980 52467
L-HISTIDYL-L-PHENYLALANINE 845539 130546 93130 239385 215272 1013247 162678 1326557 571279 8457674 833354 5408997 25279678 39576584 2025461 2268505 7724 8320 6515
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE 2883960 5901102 1092613 252023 3993573 1122573 957454 7840886 2714932 974253 2721864 2451737 38194248 3631370 7416782 2642126 3913623 15139474 33302286
N-[2-(2-CARBAMOYLPYRROLIDINO)-1-(1H-IMIDAZOL-5-YLMETHYL)-2-KETO-ETHYL]-5-KETO-PYRROLIDINE-2-CARBOXAMIDE 12702 81894 376879 428766 12702 637664 1192936 8786690 1286102 1176534 2084793 1083576 1637898 12702 12702 21883 6062 12702 4253.35
GLYCYLGLYCYL-L-LEUCINE 307978848 291871968 205562208 325549952 1782172672 6101413888 149426960 18958622720 735722368 531436224 179625104 708597824 2437431552 1085908224 2048577536 502800384 5377913 7729.4 297875
1-(CYCLOHEXYLMETHYL)PROLINE 1529980 1066785 7755768 1585750 1902743 727936 1853688 1032233 551306 4365110 2657415 9858675 913519 1214549 2773263 1204370 1153840 2569314 2158345
(2S,4S)-4-CYCLOHEXYLPROLINE 2402533 248431 604897 1584858 1172998 623662 410129 1016438 4857661 121411 1260302 556910 637094 177255 548000 419029 215641 272369 477688
2-PIPERIDINOPROPAN-2-OL 49386 49386 1225740 2545038 49386 546119 49386 8085465 3267856 2461971 3375470 3596726 1652737 448100 1982133 1408743 49386 53094 55073
2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER 30623 1650017 6196 6196 6196 6196 6196 6196 22241 6196 6196 6196 6196 6196 57181988 6196 6196 7739 4253.35
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[3-[(2S)-5-KETO-1-METHYL-PYRROLIDIN-2-YL]PYRIDIN-1-IUM-1-YL]TETRAHYDROPYRAN-2-CARBOXYLATE 402670 2730930 459204 100169 46807 46807 2298861 3627652 3421444 2718139 46807 46807 46807 46807 17959756 61033080 49155 131261 60308
(2R)-5-AZANYL-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-5-OXIDANYLIDENE-PENTANOIC ACID 5512164 4041397 7795838 626592 3092435 3015591 2738754 953675 7678395 5018231 9296711 1471030 18477398 122846800 4570204 1839509 32402 25055 70982
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID 18932028 50914704 6912171 2090269 66776940 16515420 13111364 4552409 20229840 22736192 32860330 5869113 677299840 264893152 28460464 31837760 12366 14573 258142
4-HYDROXY-2,6-DIMETHYL-BENZALDEHYDE 1384072 186222 1680131 518103 2570880 17545 1490865 248480 101952 1778284 6544858 315812 511049 961524 4359883 109574 17545 101838 253217
GLYCYL-L-PHENYLALANINE 2-NAPHTHYLAMIDE 478135 332329 332385 415636 737081 4027736 289061 149649 405259 595282 1008389 86218 6708828 6970895 78272 215916 15995 35478 83405
[2-HYDROXY-3-[(E)-OCTADEC-9-ENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 91174560 525102240 22988196 59232208 22967294 97638936 50327076 46749404 23244250 11412849 273345440 2298313 32437454 214315312 36769756 5594552 304703 1923746 115670
N-(3-PIPERIDYL)PROPIONAMIDE 31769920 8083212 35727220 5158885 6889160 3574868 3228374 12976373 10480681 1316602 1849418 20933636 1215119 7566803 8102204 445208352 395093 282045 230051
N-(1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXADECANAMIDE 195450160 433722656 195498096 15172636 205352112 83980040 84533984 66487064 66670028 25157850 502615712 173388048 271842432 125479608 255367280 115626088 25641 25023 6851
2-AMINO-3-HYDROXY-3-(4-METHOXYPHENYL)PROPIONIC ACID 106581 2344298 3828408 4150773 4622441 1733665 1555370 11185442 7999451 4066029 1709334 1643777 1115328 2061367 1256512 6028697 107232 106581 129913
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID 1210286 1575309 189019 34884 3251704 541675 198919 1073596 2145610 192569 87477 978971 23125 20071676 4255959 87924 179532 133187 293809
N-(3-AMINOPROPYL)ACETAMIDE 6751601 2861323 11674395 48997 5727483 134851 10574065 48997 4797952 1113735 7298809 530180 307910592 919192 5225035 9466486 62092 91527 48997
2-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PYRAN-4-ONE 6283015 3194468 282136 80631 272904 522738 453439 904597 439939 340520 1058451 196239 643767 14517 9761642 2262751 204030 153744 35644
CHOLINE PHOSPHATE 177248 948535 260661 1350069 4551106 144146 37001 473310 3230290 117231 46582156 2199902 5667490 16190784 4557042 125623 6062 37001 4253.35
1-(2-BROMOPHENYL)-3,5-DIMETHYL-PYRAZOLE 301317 235447 15276918 957835 3339 87380 4136288 3794907 17146040 11708773 3339 45778 3339 46223 61908 336847 22254 26312 3339
PIPERIDINE-2,6-DICARBONITRILE 2060679 704796 444066 1150216 139362 139362 139362 1935087 7399450 2354652 59023184 17607584 2231153 8788044 786864 208151 139362 532010 1008672
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA 9115362 50511184 9412471 11085682 29122728 5747306 6422663 22821278 853535040 7359637 2989057 33509002 924952896 128265376 3518079 117509320 284494 202396 722985
ECHINOCYSTIC ACID 101875064 127730952 945615744 932224960 424130240 1070344960 107348888 1720196352 310774880 558171200 202499680 662221312 39953144 301451008 280529696 1002356736 72034 114495 39911
GLY PHE LYS 989921 3265342 7335 77255 227282 1217775 88836 512838 509390 1494181 505637 1136822 3102583 14470609 53699 5039346 7335 15481 4253.35
N-(4-PIPERIDYL)ACETAMIDE 112778984 544764 674984256 13572453 139892752 59430588 595157 36029676 103080320 2925944 2923444 48609172 26363870 42537768 9173510 435980768 807224 746617 285351
MORPHOLINE 2327728 4665153 162772 162772 162772 648888 162772 227884 162772 162772 162772 162772 162772 162772 162772 886677 519370 1436577 4253.35
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE 5469700 5469700 6038704 5469700 6629840 5469700 21678736 20333186 84566928 53007380 5469700 5469700 5469700 19892534 5469700 59656524 6062 7729.4 13081512
[(2R)-2-ACETYLSULFANYL-3-HEXADECOXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE 5670 158361 5670 5670 5670 145590 5670 5670 5670 11682 5670 5670 52673876 381433120 414937 88642 6062 7729.4 54257104
2-(2-CHLOROPHENYL)-2-(METHYLAMINO)CYCLOHEXAN-1-ONE 142677 40219 53755 40219 40219 667055 11650876 121797 40219 40219 40219 84143 147120 55572 297630 40219 40219 459155 192659
3-OXOOCTADECANOIC ACID 3381680 931792 680570 431502 1100232 8421042 1113139 2126788 27072156 4325660 520041 12010788 2478235 11215739 3049263 15939071 5254963 7729.4 99097
[2-(BUTANOYLOXY)ETHYL]TRIMETHYLAZANIUM 199633 56026 880276 616378 163397 194078 1076421 56026 97122424 4038391 1104422 530076 679444 3304633 185105 3081497 118245 56026 160223
5-HYDROXYLYSINE 33677708 5990349 29136804 19375670 22429628 89840 8842868 449546 80412696 11301695 17492018 5556687 5841167 56836864 9377677 422583872 168700 175027 959155
3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLE 9115362 50511184 9412471 11085682 29122728 5747306 6422663 22821278 853535040 7359637 2989057 33509002 924952896 128265376 3518079 117509320 284494 202396 722985
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 117579104 86759960 4239432 60428676 3804571 7036393 142439488 2782305 26712744 48597860 2215063 531528960 12989073 12598563 130702 43474792 111103 266986 4579
2-[2,6-DIHYDROXY-4-METHYL-3-(1-METHYLOLVINYL)-4-VINYL-CYCLOHEXYL]ACRYLIC ACID METHYL ESTER 5315 5315 5315 26741 5315 317004 304967 320713 5315 57561 22395058 121137 5315 5315 5691264 80511 7977 5315 8737
5-HYDROXY-3-(4-HYDROXYPHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CHROMONE 2398065 35234288 67625840 58228160 22256982 3023074 281880 8344739 41027424 750843 33296458 8383068 2676755 201136304 246717392 8618879 6062 3503 4253.35
2-HYDROXYFLUORENE 339125568 730328064 77790 113339 191003 76035 24088 79582 24088 50345 24088 38064 663846 31979 45988 88522 6062 24088 4253.35
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE 1137293 2137376 454224 1520720 454224 454224 454224 2300606 691827 960004 2615287 1264709 4405826 1826734 1285281 2932844 566821 2090763 1304643
PC O-20:1 3552123 36607032 7375806 58339208 17937134 517358 338376 1875516 10007041 3312393 5552949 4399519 26828126 8136752 1097367 2963265 6062 8588 800
2,4,6-TRIMETHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE 1374720768 27754544 3133029 387377 67393 67393 67393 67393 67393 266686 11589985 242364 10881014 67393 377476768 243814 546915 67393 852397
5-BUTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID 3777778 828700 1574886 973687 1307807 1194478 4424256 7312652 2230883 2383836 2936258 8399256 898761 412300 2033490 581979 730846 860160 887632
L-PROLYL-L-LEUCINE 4404410 3360814 24211684 14981171 95488576 68862152 226563872 20641750 1219537 73990368 36520032 11481258 51674368 148603392 43983588 62962296 197906 232562 41646
2,5,8,11-TETRAOXATRIDECAN-13-OL 3492122 4789020 1366709 509583 4635851 1188494 7335697 435823 537716 7491603 6553122 1624066 2298194 1308241 1481966 2405660 3397194 1131814 983494
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN 669118976 11524555 3116981 868999 744198 256550 47602 683014 752696 410945 684377 171662 797480 47602 525265 347974 184699 167926 47602
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER 152785 129988 42017272 145760 23121358 29043 645282176 1504800 75904616 536406 208474 93962 9575902 30352 29593946 241758 29043 111927 4253.35
2-PYRROL-1-YLBENZOHYDRAZIDE 2579775 2858916 2226080 20497 2204381 5782591 473175 2288747 2784947 6054395 1908157 55285140 7621754 21791124 3516118 6251527 7607 7235 4322
NORBORNAN-2-OL 838433984 15707245 2147974 722168 706690 492988 400341 704793 957028 1147920 1646241 901717 4627321 400341 220101488 400341 1061410 400341 426193
2-[4-(3,6,7-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]ACETIC ACID 13849079 36198292 51925384 39930420 196551568 7330 1640903424 1557353 120091408 12100073 191660736 815240 93681 55673 7612560384 273624 88762 11404 7140
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-METHYLOL-6-[(4S,6R,7S,8R,9S,13R,16S)-5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 11959364 106044 5042910 580325 6488897 762487 9685184 3651517 7435103 58559 11877546 4054413 2733048 1701971 681081 2219912 6062 105271 4253.35
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID 34163544 93624 79499784 42708856 86209952 214570464 69342216 302144928 73545344 107402248 45059300 58009980 22858200 4644875 131306624 63344300 59666 95247 17530
1-OCTADECYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOCHOLINE 858121 10209115 6633940 3568227 5601918 57095 807188 284785 5154343 2964250 10367377 1126599 8972158 48881564 3157156 3851469 8524 14304 5552
PC O-18:1 91121808 523399520 334894560 865547328 332407392 97105784 50275888 46550340 23229314 11392298 271281984 2298313 32333624 213194080 36687132 5594552 303455 450248 70003
LPC O-20:2 712678 5702887 49080 327293 855283 219227 92839 1839066 332754 77489 59760 2035968 8754977 1822652 281348 28926 6101 9039 65758
7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTER 147448 86890 486702 61421 228442 61421 1767087 61421 2396538 61421 5254476 61421 213036 338538 2281872 61421 79224 7729.4 4253.35
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name ID.level Match.type Retention.time Precursor.M.Z Adduct Collision.energy Entropy Total.intensity Prec.Purity Compound.name IUPAC.or.systematic.name RefMet.name Database.ID Source.database Formula InChIKey SMILES Score MSMS.entropy.score Dot.product Reverse.dot.product MSMS.library.name CF.Kingdom CF.Superclass CF.Class CF.Subclass CF.Direct.parent RTP
2,5-DIAMINOPENTANOIC ACID MSI1 Regular 14.079 116.0702 [M+H-NH3]+ 20 0.507 58166999 0.957 2,5-Diaminopentanoic acid LMFA01100057 LipidMaps C5H12N2O2 AHLPHDHHMVZTML-UHFFFAOYSA-N C(O)(=O)C(CCCN)N 527 0.972 979 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 13.3
2-(DIMETHYLAMMONIO)-3-METHYL-BUTYRATE MSI1 InSource 6.458 146.1172 [M+H]+ 40 1.58 17940672 0.945 2-(dimethylammonio)-3-methyl-butanoate 2-(dimethylammonio)-3-methyl-butyrate 74689964 PubChem C7H15NO2 APGLTERDKORUHK-UHFFFAOYSA-N CC(C)C(C(=O)[O-])[NH+](C)C 860 0.683 928 945 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 7.93
RIBOFLAVIN MSI1 InSource 5.916 377.1458 [M+H]+ 40 2.846 45208864 0.969 Riboflavin 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione Riboflavin HMDB0000244 HMDB C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 969 0.869 974 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 5.61
N-METHYLTYRAMINE MSI1 InSource 4.37 152.1065 [M+H]+ 20 0.4 33628363 0.969 N-Methyltyramine 4-[2-(methylamino)ethyl]phenol N-Methyltyramine HMDB0003633 HMDB C9H13NO AXVZFRBSCNEKPQ-UHFFFAOYSA-N CNCCC1=CC=C(O)C=C1 729 0.828 987 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 4.08
DL-THREONINE MSI1 Regular 10.833 102.0546 [M+H-H2O]+ 20 0.53 2236675 0.951 2-ammonio-3-hydroxy-butyrate 2-azaniumyl-3-oxidanyl-butanoate DL-threonine 15341575 PubChem C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(C(C(=O)[O-])[NH3+])O 610 0.838 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 10.93
AZELAIC ACID MSI1 InSource 1.057 171.1014 [M+H-H2O]+ 20 2.6 1140063 0.449 Azelaic acid nonanedioic acid Azelaic acid HMDB0000784 HMDB C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N OC(=O)CCCCCCCC(O)=O 759 0.871 837 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.92
2-[[(4R)-4-[(3R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACID MSI1 InSource 4.946 517.3311 [M+H-H2O]+ 20 0.393 11614734 0.956 Ethanesulfonic acid, 2-[[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- 2-[[(4R)-4-[(3R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 91746279 PubChem C26H45NO6S BHTRKEVKTKCXOH-OGTVOWCVSA-N C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CC[C@H](C4)O)C)O)C 662 0.902 963 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 4
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID MSI1 InSource 11.567 269.1241 [M+H]+ 20 1.498 6158660 0.975 Acetylcarnosine (2R)-2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid HMDB0012881 HMDB C11H16N4O4 BKAYIFDRRZZKNF-SECBINFHSA-N CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O 865 0.858 962 994 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 11.66
GUANIDOACETIC ACID MSI1 InSource 11.021 118.0608 [M+H]+ 20 2.213 5631348 0.607 Guanidoacetic acid 2-carbamimidamidoacetic acid Guanidoacetic acid HMDB0000128 HMDB C3H7N3O2 BPMFZUMJYQTVII-UHFFFAOYSA-N NC(=N)NCC(O)=O 615 0.758 713 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 11.14
BILIRUBIN MSI1 InSource 1.192 591.3175 [M+NH4]+ 40 4.072 16541290 0.964 Bilirubin 3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid Bilirubin HMDB0000054 HMDB C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)C=C2/NC(=O)C(C=C)=C2C)N1 586 0.674 689 855 MONA Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 2.68
GAMMA-AMINOBUTYRIC ACID MSI1 InSource 9.188 104.0702 [M+H]+ 20 1.068 28206077 0.947 gamma-Aminobutyric acid 4-aminobutanoic acid Gamma-Aminobutyric acid HMDB0000112 HMDB C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O 584 0.934 978 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 10.05
N-ACETYLPHENYLALANINE MSI1 Regular 2.256 120.0806 [M+H-C3H4O3]+ 40 1.913 2030997 0.975 N-Acetyl-L-phenylalanine (2S)-2-acetamido-3-phenylpropanoic acid N-Acetylphenylalanine HMDB0000512 HMDB C11H13NO3 CBQJSKKFNMDLON-JTQLQIEISA-N CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 876 0.831 922 931 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 4.35
(2R)-2-AMINOBUTANEDIOIC ACID MSI1 InSource 13.824 134.0444 [M+H]+ 20 0.976 4207057 0.945 D-Aspartic acid (2R)-2-aminobutanedioic acid HMDB0006483 HMDB C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N N[C@H](CC(O)=O)C(O)=O 777 0.924 967 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 12.85
N-METHYL-7H-PURIN-6-AMINE MSI1 InSource 2.818 150.0772 [M+H]+ 80 2.5 22004521 0.912 6-Methyladenine N-methyl-7H-purin-6-amine HMDB0002099 HMDB C6H7N5 CKOMXBHMKXXTNW-UHFFFAOYSA-N CNC1=NC=NC2=C1NC=N2 932 0.864 969 988 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 3.86
6-OCTADECYLENIC ACID MSI1 InSource 1.013 265.2521 [M+H-H2O]+ 20 3.328 9000771 0.983 Petroselinic acid 6Z-octadecenoic acid 6-octadecylenic acid LMFA01030066 LipidMaps C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N C(CCCCC(O)=O)=CCCCCCCCCCCC 941 0.93 929 965 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.54
CARNOSINE MSI1 Regular 13.936 227.1134 [M+H]+ 20 2.116 1651825 0.932 Carnosine (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid Carnosine HMDB0000033 HMDB C9H14N4O3 CQOVPNPJLQNMDC-ZETCQYMHSA-N NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 954 0.926 968 986 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 13.72
CREATINE MSI1 Regular 10.438 132.0764 [M+H]+ 20 0.973 115199941 0.904 Creatine 2-(N-methylcarbamimidamido)acetic acid Creatine HMDB0000064 HMDB C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N 548 0.819 922 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 10.57
N(5)-ETHYL-L-GLUTAMINE MSI1 Regular 9.62 175.1076 [M+H]+ 20 1.698 1628914 0.88 L-Theanine (2S)-2-amino-4-(ethylcarbamoyl)butanoic acid N(5)-ethyl-L-glutamine HMDB0034365 HMDB C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N CCNC(=O)CC[C@H](N)C(O)=O 736 0.769 785 851 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 11.57
CREATININE MSI1 InSource 4.494 227.1249 [2M+H]+ 20 0 49514070 0.986 Creatinine 2-imino-1-methylimidazolidin-4-one Creatinine HMDB0000562 HMDB C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)NC1=N 355 0.679 981 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 5.78
ISOHYODEOXYCHOLIC ACID MSI1 Regular 1.053 357.2788 [M+H-2H2O]+ 20 3.753 779322 0.606 Isohyodeoxycholic acid (4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Isohyodeoxycholic acid HMDB0000664 HMDB C24H40O4 DGABKXLVXPYZII-MMTMODRTSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)[C@]2([H])C[C@@H](O)CC[C@]12C 463 0.682 633 857 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.93
GLY-LEU MSI1 InSource 9.186 189.1231 [M+H]+ 20 1.143 85860949 0.98 Glycylleucine (2S)-2-(2-aminoacetamido)-4-methylpentanoic acid Gly-Leu HMDB0000759 HMDB C8H16N2O3 DKEXFJVMVGETOO-LURJTMIESA-N CC(C)C[C@H](NC(=O)CN)C(O)=O 716 0.874 971 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 9.14
CIS-ERUCIC ACID MSI1 InSource 0.946 338.3415 [2M+H]+ 20 3.701 4307742 0.962 Erucic acid (13Z)-docos-13-enoic acid Cis-erucic acid HMDB0002068 HMDB C22H42O2 DPUOLQHDNGRHBS-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCCCCCC(O)=O 747 0.673 800 953 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids 1.67
TYRAMINE MSI1 Regular 5.371 138.0911 [M+H]+ 20 0.523 9647273 0.981 Tyramine 4-(2-aminoethyl)phenol Tyramine HMDB0000306 HMDB C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCC1=CC=C(O)C=C1 916 0.744 980 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 5.58
N-ACETYLTRYPTOPHAN MSI1 InSource 2.556 353.1499 [M+H]+ 20 1.789 17230331 0.936 N-acetyltryptophan N-acetyltryptophan CHEBI:70976 ChEBI C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O 549 0.662 734 812 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 5.07
MANNITOL MSI1 InSource 9.528 183.0846 [M+H-H2O]+ 20 2.504 5795690 0.985 Mannitol (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol Mannitol HMDB0000765 HMDB C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 961 0.878 963 974 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 10.03
HYPOXANTHINE MSI1 InSource 4.139 137.0457 [M+H]+ 80 1.78 241408516 0.947 Hypoxanthine 7H-purin-6-ol Hypoxanthine HMDB0000157 HMDB C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 956 0.9 960 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 4.71
METHIONINE MSI1 InSource 8.781 133.0312 [M+H-NH3]+ 20 1.765 38617119 0.973 L-Methionine (2S)-2-amino-4-(methylsulfanyl)butanoic acid Methionine HMDB0000696 HMDB C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@H](N)C(O)=O 950 0.978 981 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 9.3
2-AMINO-2-DEOXY-D-MANNOSE MSI1 Regular 11.901 162.0756 [M+H-H2O]+ 20 3.001 2647444 0.903 aldehydo-D-mannosamine 2-amino-2-deoxy-D-mannose CHEBI:27503 ChEBI C6H13NO5 FZHXIRIBWMQPQF-KVTDHHQDSA-N [H]C(=O)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO 778 0.689 727 760 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 12.19
2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ACETIC ACID MSI1 Regular 4.363 450.3217 [M+H]+ 20 1.328 114660330 0.976 Glycoursodeoxycholic acid 2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid 93353 PubChem C26H43NO5 GHCZAUBVMUEKKP-NHIHLBCISA-N C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 450 0.669 853 856 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 3.58
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 3.241 220.1178 [M+H]+ 20 2.418 75320643 0.974 D-pantothenic acid 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid 988 PubChem C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(C(=O)NCCC(=O)O)O 983 0.944 986 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 5.54
3-METHYLXANTHINE MSI1 InSource 2.786 167.0562 [M+H]+ 40 2.118 771182 0.946 3-Methylxanthine 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 3-Methylxanthine HMDB0001886 HMDB C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N CN1C2=C(NC=N2)C(=O)NC1=O 485 0.757 632 903 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.99
DIOSMIN MSI1 InSource 5.577 609.1801 [M+H]+ 20 0.862 3273076 0.946 Diosmin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one Diosmin DB08995 DrugBank C28H32O15 GZSOSUNBTXMUFQ-YFAPSIMESA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 812 0.861 973 979 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.43
2,3-DIETHYLPYRAZINE MSI1 InSource 1.431 167.0814 [M+H]+ 40 2.747 4019289 0.966 2,3-Diethylpyrazine 2,3-diethylpyrazine HMDB0041253 HMDB C8H12N2 GZXXANJCCWGCSV-UHFFFAOYSA-N CCC1=C(CC)N=CC=N1 822 0.741 862 869 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 2.05
TREHALOSE MSI1 Regular 12.684 360.1503 [M+NH4]+ 20 2.147 688539 0.911 Trehalose (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol Trehalose HMDB0000975 HMDB C12H22O11 HDTRYLNUVZCQOY-LIZSDCNHSA-N OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 923 0.847 946 974 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.57
HISTIDINE MSI1 Regular 13.196 156.0765 [M+H]+ 40 2.04 97416166 0.975 L-Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid Histidine HMDB0000177 HMDB C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](CC1=CN=CN1)C(O)=O 973 0.867 975 991 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 12.75
N-METHYL-D-ASPARTIC ACID MSI1 Regular 12.95 148.0599 [M+H]+ 20 0.824 910391 0.967 N-Methyl-D-aspartic acid (2R)-2-(methylamino)butanedioic acid N-Methyl-D-aspartic acid HMDB0002393 HMDB C5H9NO4 HOKKHZGPKSLGJE-GSVOUGTGSA-N CN[C@H](CC(O)=O)C(O)=O 738 0.828 955 989 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 12.45
TETRADECANEDIOIC ACID MSI1 InSource 1.23 259.1722 [M+H-H2O]+ 20 3.201 2945990 0.826 Tetradecanedioic acid tetradecanedioic acid Tetradecanedioic acid HMDB0000872 HMDB C14H26O4 HQHCYKULIHKCEB-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCC(O)=O 749 0.706 802 915 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.68
DILTIAZEM MSI1 InSource 2.334 415.1688 [M+H]+ 40 1.47 1574286718 0.971 Diltiazem (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate Diltiazem HMDB0014487 HMDB C22H26N2O4S HSUGRBWQSSZJOP-RTWAWAEBSA-N COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O 926 0.811 972 976 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines NA Benzothiazepines 3.2
PIPECOLIC ACID MSI1 Regular 9.07 130.086 [M+H]+ 40 1.344 36045979 0.963 L-Pipecolic acid (2S)-piperidine-2-carboxylic acid Pipecolic acid HMDB0000716 HMDB C6H11NO2 HXEACLLIILLPRG-YFKPBYRVSA-N OC(=O)[C@@H]1CCCCN1 743 0.856 998 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 8.48
THYMIDINE MSI1 Regular 2.438 485.1879 [2M+H]+ 20 0.681 5170609 1 Thymidine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione Thymidine HMDB0000273 HMDB C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O 266 0.783 813 909 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 3.12
3-METHYLHISTIDINE MSI1 Regular 13.461 170.0922 [M+H]+ 40 1.575 68872454 0.981 3-Methylhistidine (2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid 3-Methylhistidine HMDB0000479 HMDB C7H11N3O2 JDHILDINMRGULE-LURJTMIESA-N CN1C=NC=C1C[C@H](N)C(O)=O 784 0.793 959 988 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 10.65
ALPHA-N-PHENYLACETYLGLUTAMINE MSI1 InSource 5.87 265.1181 [M+H]+ 20 1.383 299242958 0.973 Phenylacetylglutamine (2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid Alpha-N-Phenylacetylglutamine HMDB0006344 HMDB C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 971 0.845 984 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 7.16
5-AMINOPENTANOIC ACID MSI1 InSource 9.158 118.0859 [M+H]+ 20 1.539 637288291 0.966 5-Aminopentanoic acid 5-aminopentanoic acid 5-Aminopentanoic acid HMDB0003355 HMDB C5H11NO2 JJMDCOVWQOJGCB-UHFFFAOYSA-N NCCCCC(O)=O 628 0.804 734 747 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives 8.63
UREIDOPROPIONIC ACID MSI1 InSource 5.07 115.0498 [M+H-H2O]+ 20 1.852 13625685 0.948 Ureidopropionic acid 3-(carbamoylamino)propanoic acid Ureidopropionic acid HMDB0000026 HMDB C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N NC(=O)NCCC(O)=O 907 0.944 975 989 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 7.45
LYSINE MSI1 InSource 13.931 147.1124 [M+H]+ 20 0.717 737896904 0.959 L-Lysine (2S)-2,6-diaminohexanoic acid Lysine HMDB0000182 HMDB C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@H](N)C(O)=O 647 0.839 959 990 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.02
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID MSI1 InSource 9.223 189.123 [M+H-NH3]+ 20 0.989 12829101 0.962 Aceglutamide (2S)-4-carbamoyl-2-acetamidobutanoic acid DB04167 DrugBank C7H12N2O4 KSMRODHGGIIXDV-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(N)=O)C(O)=O 506 0.706 850 886 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 11.42
BENZAMIDE MSI1 InSource 1.177 230.1174 [M+H-C14H18F3N3O3]+ 40 3.812 2270379 0.863 Benzamide benzamide Benzamide HMDB0004461 HMDB C7H7NO KXDAEFPNCMNJSK-UHFFFAOYSA-N NC(=O)C1=CC=CC=C1 677 0.694 704 788 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 2.11
DEOXYCHOLIC ACID MSI1 InSource 1.31 785.5923 [2M+H]+ 20 0.713 253851368 0.984 Deoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Deoxycholic acid HMDB0000626 HMDB C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O 660 0.693 906 912 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.93
2-AMINO-3-METHYLBUTANOIC ACID MSI1 Regular 8.707 118.0858 [M+H]+ 20 0.66 5861386 0.892 2-Amino-3-methylbutanoic acid LMFA01100046 LipidMaps C5H11NO2 KZSNJWFQEVHDMF-UHFFFAOYSA-N C(O)(=O)C(C(C)C)N 577 0.76 956 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 8.76
1-METHYL NICOTINAMIDE MSI1 InSource 5.471 181.0969 [Cat]+ 40 2.146 2129763 0.867 1-Methylnicotinamide 3-carbamoyl-1-methylpyridin-1-ium 1-methyl nicotinamide HMDB0000699 HMDB C7H9N2O LDHMAVIPBRSVRG-UHFFFAOYSA-O C[N+]1=CC=CC(=C1)C(N)=O 693 0.685 750 894 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 5.88
3,3'-DISULFANEDIYLBIS(2-AMMONIOPROPANOATE) MSI1 Regular 14.834 241.0313 [M+H]+ 20 2.691 915802 0.616 cystine zwitterion 3,3'-disulfanediylbis(2-ammoniopropanoate) CHEBI:35492 ChEBI C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N [NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O 662 0.698 772 977 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives 12.76
DIMETHYLBENZIMIDAZOLE MSI1 InSource 1.759 147.0915 [M+H]+ 80 1.989 5691006 0.973 Dimethylbenzimidazole 5,6-dimethyl-1H-1,3-benzodiazole Dimethylbenzimidazole HMDB0003701 HMDB C9H10N2 LJUQGASMPRMWIW-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=CN2 831 0.828 929 936 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 1.7
UROCANIC ACID MSI1 InSource 3.168 139.0498 [M+H]+ 40 1.568 43244789 0.956 Urocanic acid (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid Urocanic acid HMDB0000301 HMDB C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)C=CC1=CNC=N1 493 0.828 975 993 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 5.05
L-NORLEUCINE MSI1 Regular 7.617 132.1016 [M+H]+ 20 0.521 3180873 0.982 L-Norleucine (2S)-2-aminohexanoic acid L-Norleucine HMDB0001645 HMDB C6H13NO2 LRQKBLKVPFOOQJ-YFKPBYRVSA-N CCCC[C@H](N)C(O)=O 525 0.73 949 990 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 8.47
5-METHYLCYTOSINE MSI1 InSource 5.246 126.066 [M+H]+ 40 1.525 3420704 0.967 5-Methylcytosine 6-amino-5-methyl-1,2-dihydropyrimidin-2-one 5-Methylcytosine HMDB0002894 HMDB C5H7N3O LRSASMSXMSNRBT-UHFFFAOYSA-N CC1=C(N)NC(=O)N=C1 978 0.84 983 983 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 4.69
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE MSI1 InSource 5.283 126.0659 [M+H-C5H8O3]+ 40 2.062 774172 0.831 1-(2-Deoxy-alpha-D-ribofuranosyl)-4-amino-5-methylpyrimidine-2(1H)-one 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one 25076543 PubChem C10H15N3O4 LUCHPKXVUGJYGU-RNJXMRFFSA-N CC1=CN(C(=O)N=C1N)[C@@H]2C[C@@H]([C@H](O2)CO)O 708 0.725 828 969 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 3.77
TRAUMATIC ACID MSI1 InSource 1.071 211.0536 [M+H-2H2O]+ 20 2.902 2115175 0.621 Traumatic acid (2E)-dodec-2-enedioic acid Traumatic acid HMDB0000933 HMDB C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCCC=CC(O)=O 602 0.657 699 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.72
(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL MSI1 Regular 11.741 196.1177 [M+H]+ 40 2.921 47020160 0.966 Meglumine (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol HMDB0240291 HMDB C7H17NO5 MBBZMMPHUWSWHV-BDVNFPICSA-N CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 743 0.849 811 966 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 11.53
(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)OXANE-2,4,5-TRIOL MSI1 Regular 12.074 144.0651 [M+H-2H2O]+ 20 2.257 81355925 0.97 Glucosamine (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol HMDB0001514 HMDB C6H13NO5 MSWZFWKMSRAUBD-IVMDWMLBSA-N N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O 709 0.695 740 750 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 8.59
ANSERINE MSI1 Regular 13.87 241.1293 [M+H]+ 40 2.339 1049659 0.982 Anserine (2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid Anserine HMDB0000194 HMDB C10H16N4O3 MYYIAHXIVFADCU-QMMMGPOBSA-N CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O 791 0.737 853 901 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 13.02
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL MSI1 InSource 5.406 240.1592 [M+H]+ 20 1.078 6655676 0.984 Salbutamol 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol HMDB0001937 HMDB C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 726 0.957 982 983 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzyl alcohols Benzyl alcohols 4.52
PYRIDOXAMINE MSI1 Regular 9.367 169.097 [M+H]+ 20 0.634 38363551 0.914 Pyridoxamine 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol Pyridoxamine HMDB0001431 HMDB C8H12N2O2 NHZMQXZHNVQTQA-UHFFFAOYSA-N CC1=C(O)C(CN)=C(CO)C=N1 715 0.775 975 991 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxamines Pyridoxamine 5'-phosphates 7.23
GUANOSINE MSI1 Regular 8.185 284.0989 [M+H]+ 20 0.132 15301656 0.914 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one Guanosine HMDB0000133 HMDB C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 610 0.96 999 999 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.95
CHOLESTENONE MSI1 Regular 0.932 385.3469 [M+H]+ 40 3.299 487783 0.813 Cholestenone (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Cholestenone HMDB0000921 HMDB C27H44O NYOXRYYXRWJDKP-GYKMGIIDSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 689 0.728 795 914 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.5
ARGININE MSI1 InSource 13.754 175.1186 [M+H]+ 20 2.025 33376564 0.955 arginine arginine CHEBI:29016 ChEBI C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-N NC(CCCNC(N)=N)C(O)=O 958 0.964 969 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 12.93
ADENOSINE MSI1 Regular 4.122 268.1037 [M+H]+ 40 1.766 90951758 0.893 Adenosine (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol Adenosine HMDB0000050 HMDB C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 931 0.769 948 960 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.71
DEOXYADENOSINE MSI1 InSource 3.367 252.1087 [M+H]+ 20 0.975 83262532 0.797 Deoxyadenosine (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol Deoxyadenosine HMDB0000101 HMDB C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1 309 0.678 937 982 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 4.56
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI1 InSource 8.961 237.1227 [M+H]+ 20 1.457 14324251 0.856 H-ALA-D-PHE-OH (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propionic acid 6992398 PubChem C12H16N2O3 OMNVYXHOSHNURL-WCBMZHEXSA-N C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O)N 776 0.741 939 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.45
PYRROLIDIN-1-IUM-2-CARBOXYLATE MSI1 Regular 9.162 116.0702 [M+H]+ 20 0.452 500528683 0.973 pyrrolidin-1-ium-2-carboxylate pyrrolidin-1-ium-2-carboxylate 25246272 PubChem C5H9NO2 ONIBWKKTOPOVIA-UHFFFAOYSA-N C1CC([NH2+]C1)C(=O)[O-] 592 0.911 975 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 9.47
CYTOSINE MSI1 Regular 5.669 112.0503 [M+H]+ 80 1.363 5972825 0.923 Cytosine 6-amino-1,2-dihydropyrimidin-2-one Cytosine HMDB0000630 HMDB C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N NC1=CC=NC(=O)N1 376 0.774 817 941 MONA Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 6.01
TYROSINE MSI1 InSource 9.101 182.0809 [M+H]+ 20 2.018 3348700 1 L-Tyrosine (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid Tyrosine HMDB0000158 HMDB C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 632 0.653 704 988 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 9.53
CARNITINE MSI1 Regular 9.137 162.1124 [M+H]+ 40 0.987 1764621 0.965 Carnitine 288 PubChem C7H15NO3 PHIQHXFUZVPYII-UHFFFAOYSA-N C[N+](C)(C)CC(CC(=O)[O-])O 720 0.831 969 969 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Carnitines 8.18
QUINOLIN-4-OL MSI1 Regular 1.373 146.0598 [M+H]+ 40 2.578 1717522 0.932 quinolin-4-ol quinolin-4-ol CHEBI:15815 ChEBI C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N Oc1ccnc2ccccc12 819 0.785 872 889 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.91
IMIDAZOLEACETIC ACID MSI1 Regular 9.515 127.0497 [M+H]+ 20 0.6 5747160 0.96 Imidazoleacetic acid 2-(1H-imidazol-5-yl)acetic acid Imidazoleacetic acid HMDB0002024 HMDB C5H6N2O2 PRJKNHOMHKJCEJ-UHFFFAOYSA-N OC(=O)CC1=CN=CN1 572 0.85 950 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 8.04
DIMETHYL[1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-YL]AMINE MSI1 InSource 2.31 285.1417 [M+H]+ 20 1.255 3760226 0.781 Promethazine dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine HMDB0015202 HMDB C17H20N2S PWWVAXIEGOYWEE-UHFFFAOYSA-N CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C 721 0.939 957 980 MONA Organic compounds Organoheterocyclic compounds Benzothiazines Phenothiazines Phenothiazines 2.85
PILOCARPINE MSI1 Regular 2.61 163.1228 [M+H-CH2O2]+ 80 3.173 760367 0.97 Pilocarpine (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one Pilocarpine HMDB0015217 HMDB C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 389 0.675 629 647 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.72
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI1 InSource 7.839 205.097 [M+H]+ 20 1.279 110147445 0.978 (±)-Tryptophan 2-amino-3-(1H-indol-3-yl)propanoic acid HMDB0030396 HMDB C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N NC(CC1=CNC2=C1C=CC=C2)C(O)=O 977 0.847 990 997 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 7.95
PARAXANTHINE MSI1 InSource 1.482 181.0717 [M+H]+ 40 1.637 6320535 0.958 Paraxanthine 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Paraxanthine HMDB0001860 HMDB C7H8N4O2 QUNWUDVFRNGTCO-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N(C)C(=O)N2 554 0.829 843 985 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 3.12
HOMOARGININE MSI1 InSource 13.952 246.1811 [M+H]+ 40 1.975 2799872 0.991 Homo-L-arginine (2S)-2-amino-6-carbamimidamidohexanoic acid Homoarginine HMDB0000670 HMDB C7H16N4O2 QUOGESRFPZDMMT-YFKPBYRVSA-N N[C@@H](CCCCNC(N)=N)C(O)=O 537 0.786 927 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13
AGMATINE MSI1 InSource 12.592 131.1287 [M+H]+ 20 1.231 7224524 0.94 Agmatine 1-(4-aminobutyl)guanidine Agmatine HMDB0001432 HMDB C5H14N4 QYPPJABKJHAVHS-UHFFFAOYSA-N NCCCCNC(N)=N 704 0.956 979 997 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Guanidines Guanidines 9.9
GLYCOCHOLIC ACID MSI1 InSource 6.866 466.3163 [M+H-H2O]+ 20 1.552 900516729 0.972 Glycocholic Acid N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine Glycocholic Acid LMST05030001 LipidMaps C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N [C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@](CCC(=O)NCC(=O)O)([H])C)[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H] 879 0.762 919 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 4.21
CITRULLINE MSI1 InSource 12.501 176.1029 [M+H]+ 20 1.693 14963108 0.966 Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid Citrulline HMDB0000904 HMDB C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N N[C@@H](CCCNC(N)=O)C(O)=O 985 0.905 988 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 13.36
PROGESTERONE MSI1 InSource 0.908 411.3623 [M+H]+ 40 2.571 5594695 0.985 Progesterone (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Progesterone HMDB0001830 HMDB C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 896 0.857 925 978 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.34
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE MSI1 Regular 11.585 360.1499 [M+NH4]+ 20 2.257 733460 0.874 Turanose (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one HMDB0011740 HMDB C12H22O11 RULSWEULPANCDV-PIXUTMIVSA-N OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO 880 0.754 900 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.26
LITHOCHOLIC ACID MSI1 Regular 1.128 359.2946 [M+H-H2O]+ 40 2.897 7444498 0.985 Lithocholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Lithocholic acid HMDB0000761 HMDB C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O 669 0.804 858 926 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 1.43
N-ACETYLARGININE MSI1 InSource 10.823 217.1291 [M+H]+ 20 2.361 15446554 0.801 N-a-Acetyl-L-arginine (2S)-5-carbamimidamido-2-acetamidopentanoic acid N-acetylarginine HMDB0004620 HMDB C8H16N4O3 SNEIUMQYRCDYCH-LURJTMIESA-N CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O 925 0.963 942 968 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.08
GLY-VAL MSI1 Regular 10.251 175.1074 [M+H]+ 20 1.444 2260095 0.952 Gly-Val CHEBI:73922 ChEBI C7H14N2O3 STKYPAFSDFAEPH-LURJTMIESA-N CC(C)[C@H](NC(=O)CN)C(O)=O 784 0.853 947 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.75
SN-GLYCERO-3-PHOSPHOCHOLINE MSI1 Regular 12.103 258.1096 [M+H]+ 20 1.024 1210707 0.947 SN-glycero-3-phosphocholine [(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate sn-glycero-3-phosphocholine 657272 PubChem C8H20NO6P SUHOQUVVVLNYQR-MRVPVSSYSA-N C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O 842 0.899 971 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 11.23
ISONICOTINIC ACID MSI1 InSource 4.434 152.0704 [M+H]+ 40 2.241 215393 0.907 Isonicotinic acid pyridine-4-carboxylic acid Isonicotinic acid HMDB0060665 HMDB C6H5NO2 TWBYWOBDOCUKOW-UHFFFAOYSA-N OC(=O)C1=CC=NC=C1 741 0.754 894 968 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.49
3-(PROPANOYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI1 InSource 6.545 218.1382 [M+H]+ 20 1.161 22072608 0.986 Propionylcarnitine 3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate HMDB0000824 HMDB C10H19NO4 UFAHZIUFPNSHSL-UHFFFAOYSA-N CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C 701 0.977 987 999 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.47
INOSINE MSI1 InSource 6.087 537.1688 [2M+H]+ 20 0.226 58395123 0.994 Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one Inosine HMDB0000195 HMDB C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O 556 0.751 979 993 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 5.7
COTININE MSI1 InSource 1.309 177.1019 [M+H]+ 80 1.083 149425728 0.97 COTININE (FREE) Cotinine 854019 PubChem C10H12N2O UIKROCXWUNQSPJ-VIFPVBQESA-N CN1C(CCC1=O)C2=CN=CC=C2 823 0.817 941 967 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 2.3
HOMOSERINE MSI1 InSource 11.425 120.0651 [M+H]+ 20 1.193 3743168 0.886 L-Homoserine (2S)-2-amino-4-hydroxybutanoic acid Homoserine HMDB0000719 HMDB C4H9NO3 UKAUYVFTDYCKQA-VKHMYHEASA-N N[C@@H](CCO)C(O)=O 794 0.908 961 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 11.95
GUANINE MSI1 InSource 6.612 152.0564 [M+H]+ 80 1.813 1689037 0.985 Guanine 2-amino-6,7-dihydro-3H-purin-6-one Guanine HMDB0000132 HMDB C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N NC1=NC(=O)C2=C(N1)N=CN2 950 0.851 962 976 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Purines and purine derivatives 3.75
4-ACETAMIDOBUTANOIC ACID MSI1 InSource 1.942 146.0809 [M+H]+ 20 0.304 7977764 0.998 4-Acetamidobutanoic acid 4-acetamidobutanoic acid 4-Acetamidobutanoic acid HMDB0003681 HMDB C6H11NO3 UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(O)=O 593 0.719 971 994 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 4.04
N(2)-ACETYLLYSINE MSI1 InSource 11.222 189.123 [M+H]+ 20 1.873 23014872 0.965 N(2)-acetyl-L-lysine zwitterion (2S)-2-acetamido-6-azaniumylhexanoate N(2)-acetyllysine CHEBI:61512 ChEBI C8H16N2O3 VEYYWZRYIYDQJM-ZETCQYMHSA-N CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O 972 0.961 980 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 10.91
RANITIDINE MSI1 InSource 4.757 152.0703 [M+H-C6H13SO2N3]+ 40 2.521 3249901 0.611 Ranitidine dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine Ranitidine HMDB0001930 HMDB C13H22N4O3S VMXUWOKSQNHOCA-UKTHLTGXSA-N CNC(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O 490 0.707 674 929 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.12
TAUROCHOLIC ACID MSI1 InSource 6.752 533.3257 [M+H]+ 20 1.2 16932725 1 Taurocholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurocholic acid HMDB0000036 HMDB C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 781 0.871 935 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 4.44
DIOSGENIN MSI1 Regular 1.334 397.3108 [M+H-H2O]+ 40 3.545 1535404 0.936 Diosgenin (25R)-spirost-5-en-3beta-diol Diosgenin LMST01080037 LipidMaps C27H42O3 WQLVFSAGQJTQCK-VKROHFNGSA-N C1C[C@]2(C(C[C@H]1O)=CC[C@@]3([C@@]2(CC[C@]4([C@]3(C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@H](C)CC6)O5)[H])C)[H])[H])C 862 0.856 908 943 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.29
ESCITALOPRAM MSI1 Regular 2.223 325.1709 [M+H]+ 40 3.065 5787995 0.981 Escitalopram (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Escitalopram HMDB0005028 HMDB C20H21FN2O WSEQXVZVJXJVFP-FQEVSTJZSA-N CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 904 0.831 947 955 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 2.59
TRIGONELLINE MSI1 Regular 8.368 138.0548 [M+H]+ 40 2.709 2704797 0.967 Trigonelline 1-methylpyridin-1-ium-3-carboxylate Trigonelline HMDB0000875 HMDB C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O 937 0.886 942 964 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 6.53
GLY-TYR MSI1 InSource 11.285 239.1021 [M+H]+ 20 1.462 6307746 0.956 Glycyltyrosine (2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid Gly-Tyr HMDB0028853 HMDB C11H14N2O4 XBGGUPMXALFZOT-VIFPVBQESA-N NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 983 0.924 986 992 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.06
2-AMINO-6-UREIDO-HEXANOIC ACID MSI1 InSource 12.164 190.1182 [M+H]+ 20 1.843 2488812 0.83 2-Amino-6-ureidohexanoic acid 2-amino-6-ureido-hexanoic acid 231356 PubChem C7H15N3O3 XIGSAGMEBXLVJJ-UHFFFAOYSA-N C(CCNC(=O)N)CC(C(=O)O)N 959 0.957 968 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 13.54
TAURINE MSI1 InSource 9.434 251.0365 [2M+H]+ 20 0.14 4456312 0.975 Taurine 2-aminoethane-1-sulfonic acid Taurine HMDB0000251 HMDB C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O 534 0.731 987 997 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 8.55
FAMOTIDINE MSI1 InSource 5.794 338.0521 [M+H]+ 20 0.921 52217387 0.961 Famotidine 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide Famotidine HMDB0001919 HMDB C8H15N7O2S3 XUFQPHANEAPEMJ-UHFFFAOYSA-N NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 898 0.793 975 979 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4-disubstituted thiazoles 7.75
BIOTIN MSI1 InSource 2.71 245.0952 [M+H]+ 20 0.531 124395684 0.971 Biotin 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid Biotin HMDB0000030 HMDB C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 691 0.869 939 939 MONA Organic compounds Organoheterocyclic compounds Biotin and derivatives NA Biotin and derivatives 3.34
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID MSI1 InSource 7.946 209.1288 [M+H]+ 20 2.725 160044 0.484 kynurenine 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid CHEBI:28683 ChEBI C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N NC(CC(=O)c1ccccc1N)C(O)=O 313 0.669 506 896 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 10.18
DEOXYGUANOSINE MSI1 Regular 6.773 535.2007 [2M+H]+ 40 1.352 4606509 0.991 Deoxyguanosine 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one Deoxyguanosine HMDB0000085 HMDB C10H13N5O4 YKBGVTZYEHREMT-KVQBGUIXSA-N NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 844 0.744 882 914 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 5.41
IRBESARTAN MSI1 InSource 1.503 408.156 [M+H]+ 40 2.892 6024976 0.789 Irbesartan 2-butyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one Irbesartan HMDB0015163 HMDB C25H28N6O YOSHYTLCDANDAN-UHFFFAOYSA-N CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 577 0.662 710 841 MONA Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 2.87
D-GLUTAMINE MSI1 Regular 11.904 130.0494 [M+H-NH3]+ 20 1.275 4405919 0.579 D-Glutamine (2R)-2-amino-4-carbamoylbutanoic acid D-Glutamine HMDB0003423 HMDB C5H10N2O3 ZDXPYRJPNDTMRX-GSVOUGTGSA-N N[C@H](CCC(N)=O)C(O)=O 515 0.781 926 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 13.05
LUMICHROME MSI1 InSource 2.097 287.1136 [M+H]+ 40 3.225 84472983 0.975 LUMICHROME Lumichrome 5326566 PubChem C12H10N4O2 ZJTJUVIJVLLGSP-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 861 0.827 882 938 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 2.2
2-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACID MSI1 InSource 1.26 211.1327 [M+H]+ 20 3.363 2157047 0.528 (3-Oxo-2-pent-2-enylcyclopentyl)acetic acid 2-[3-keto-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid 5367720 PubChem C12H18O3 ZNJFBWYDHIGLCU-ONEGZZNKSA-N CC/C=C/CC1C(CCC1=O)CC(=O)O 668 0.828 743 977 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 1.47
DAIDZEIN MSI1 InSource 1.286 255.0651 [M+H]+ 40 3.251 6803590 0.727 Daidzein 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Daidzein HMDB0003312 HMDB C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 960 0.888 969 983 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 1.45
DIPHENHYDRAMINE MSI1 Regular 2.098 256.1693 [M+H]+ 20 0 112031613 0.977 Diphenhydramine [2-(diphenylmethoxy)ethyl]dimethylamine Diphenhydramine HMDB0001927 HMDB C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 600 0.689 985 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 2.6
(4R,4AS,7AR,12BS)-3-METHYL-1,2,4,5,6,7,7A,13-OCTAHYDRO-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-4A,7,9-TRIOL MSI2A Regular 5.925 304.1541 [M+H]+ 40 4.206 41344129 0.954 (5a)-4,5-Epoxy-17-methylmorphinan-3,6,14-triol (4R,4aS,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol 6712731 PubChem C17H21NO4 AABLHGPVOULICI-ZOFKVTQNSA-N CN1CC[C@]23[C@@H]4C(CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O 812 0.807 841 865 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 5.02
7-HYDROXY-2,3,4,5-TETRAHYDROBENZOFURO[2,3-C]AZEPIN-1-ONE MSI2A InSource 1.556 301.1182 [M+H-H2O]+ 40 3.227 85953658 0.912 7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one CHEBI:92059 ChEBI C12H11NO3 AACFPJSJOWQNBN-UHFFFAOYSA-N C1CC2=C(C(=O)NC1)OC3=C2C=C(C=C3)O 740 0.772 800 886 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzofurans NA Benzofurans 2.11
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE MSI2A Regular 2.402 136.1119 [M+H-C6H9ON]+ 40 2.71 35496722 0.951 1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (13aR)- (2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one 5271988 PubChem C15H22N2O AAGFPTSOPGCENQ-PYYBWGNESA-N C1CC2CN3[C@H](CC=CC3=O)C4C2N(C1)CCC4 635 0.672 699 741 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Matrine alkaloids 3.18
DIAZEPAM MSI2A InSource 1.134 301.0739 [M+H]+ 40 4.165 11950857 0.98 Diazepam 7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Diazepam HMDB0014967 HMDB C16H13ClN2O AAOVKJBEBIDNHE-UHFFFAOYSA-N CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 622 0.71 716 857 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 1.79
2-(2-KETO-1,3-BENZOTHIAZOL-3-YL)-N-PHENYL-ACETAMIDE MSI2A InSource 2.079 210.0223 [M+H]+ 20 1.195 852987 0.863 2-(2-Oxo-benzothiazol-3-yl)-N-phenyl-acetamide 2-(2-keto-1,3-benzothiazol-3-yl)-N-phenyl-acetamide 705122 PubChem C15H12N2O2S AARBGTGCWPKYNV-UHFFFAOYSA-N C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3SC2=O 678 0.658 968 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazoles Benzothiazoles 1.67
2-(ALLYLAMINO)-N-PHENYL-2-THIOXO-ACETAMIDE MSI2A Regular 2.569 134.0962 [M+H-C2HNOS]+ 80 2.876 3797367 0.983 Acetamide, N-phenyl-2-(2-propenylamino)-2-thioxo- 2-(allylamino)-N-phenyl-2-thioxo-acetamide 4305812 PubChem C11H12N2OS ABAACZADBYZXPL-UHFFFAOYSA-N C=CCNC(=S)C(=O)NC1=CC=CC=C1 733 0.68 763 813 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.96
3-(2,3-DIKETOINDOLIN-1-YL)PROPIONIC ACID MSI2A InSource 3.77 277.1545 [M+H-CO]+ 40 1.692 95352294 0.962 3-(2,3-Dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid 3-(2,3-diketoindolin-1-yl)propionic acid 1756678 PubChem C11H9NO4 ABKOTFKKMABCRW-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)C(=O)N2CCC(=O)O 719 0.723 831 843 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3.29
1-(ALPHA-METHYL-4-(2-METHYLPROPYL)BENZENEACETATE)-BETA-D-GLUCOPYRANURONIC ACID MSI2A InSource 3.305 350.2332 [M+NH4]+ 40 1.887 14076303 0.981 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid HMDB0010343 HMDB C19H26O8 ABOLXXZAJIAUGR-JPMMFUSZSA-N CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O 700 0.713 763 797 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 3.5
9-[3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-3H-PURIN-6-ONE MSI2A InSource 5.102 253.0927 [2M+H]+ 40 3.302 6303857 0.504 9-[5-(hydroxymethyl)-4-methoxy-3-oxidanyl-oxolan-2-yl]-3H-purin-6-one 9-[3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3H-purin-6-one 75368814 PubChem C11H14N4O5 ABXDBVMGRKZFRC-UHFFFAOYSA-N COC1C(OC(C1O)N2C=NC3=C2NC=NC3=O)CO 736 0.729 781 947 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 4.93
5-(CHLOROMETHYL)-2-METHYL-4-METHYLOL-PYRIDIN-3-OL MSI2A InSource 2.177 230.1174 [M+H]+ 40 2.272 9357130 0.847 4-Pyridinemethanol, 5-chloromethyl-3-hydroxy-2-methyl- 5-(chloromethyl)-2-methyl-4-methylol-pyridin-3-ol 203130 PubChem C8H10ClNO2 ACDHRNXIPTYGEZ-UHFFFAOYSA-N CC1=NC=C(C(=C1O)CO)CCl 730 0.705 842 894 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 1.94
4-PIPERIDINOBUTYLAMINE MSI2A InSource 4.32 229.1908 [M+H]+ 40 2.51 11154866 0.971 4-Piperidin-1-yl-butylamine 4-piperidinobutylamine 6484144 PubChem C9H20N2 ACOXURKIHJSMAC-UHFFFAOYSA-N C1CCN(CC1)CCCCN 645 0.652 797 947 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.34
5-[(2,4-DIFLUOROPHENOXY)METHYL]FURFURAL MSI2A InSource 1.673 108.0442 [M+H-C6H4F2O]+ 40 2.027 1500909 0.975 5-[(2,4-Difluorophenoxy)methyl]furan-2-carbaldehyde 5-[(2,4-difluorophenoxy)methyl]furfural 3424864 PubChem C12H8F2O3 ACPDVQWJOBDFHZ-UHFFFAOYSA-N C1=CC(=C(C=C1F)F)OCC2=CC=C(O2)C=O 234 0.662 517 829 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 1.82
(5S,8S,9S,10S,11S,13S,14S,17R)-17-GLYCOLOYL-11,17-DIHYDROXY-10,13-DIMETHYL-2,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 1.987 387.275 [M+H-2H2O]+ 40 3.707 728007 0.595 5alpha-Dihydrocortisol (5S,8S,9S,10S,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one 12816693 PubChem C21H32O5 ACSFOIGNUQUIGE-SERXDUEGSA-N C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 824 0.812 861 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 1.93
(4AS,7AS)-6-METHYL-1,2,3,4,4A,5,7,7A-OCTAHYDROPYRROLO[3,4-B]PYRIDINE MSI2A InSource 2.267 200.1279 [M+H]+ 40 3.232 48394452 0.903 (4As,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine (4aS,7aS)-6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine 1519490 PubChem C8H16N2 ACSQOHDWJKTBRH-JGVFFNPUSA-N CN1C[C@@H]2CCCN[C@@H]2C1 739 0.749 735 883 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolopyridines Pyrrolopyridines 3.14
VALSARTAN MSI2A InSource 2.422 380.1249 [M+H-H2O]+ 40 2.864 1892589 0.931 Valsartan (2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid Valsartan HMDB0014323 HMDB C24H29N5O3 ACWBQPMHZXGDFX-QFIPXVFZSA-N CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O 543 0.671 718 821 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 2.11
OXIRAN-2-YLMETHYL (5~{Z},8~{Z},11~{Z},14~{Z})-ICOSA-5,8,11,14-TETRAENOATE MSI2A Regular 0.897 361.2725 [M+H]+ 20 3.751 6090126 0.986 O-ARACHIDONOYLGLYCIDOL oxiran-2-ylmethyl (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate 11164295 PubChem C23H36O3 ACYNJBAUKQMZDF-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC1CO1 607 0.698 670 757 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Glycidol esters 1.31
(2-AMINOETHOXY)[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 3.975 704.5228 [M+H]+ 20 0.122 2316541 0.987 PE(15:0/18:1(9Z)) (2-aminoethoxy)[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid HMDB0008894 HMDB C38H74NO8P ADCNXGARWPJRBV-UVCQAILXSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCCCC 361 0.741 965 971 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.41
OXAZEPAM MSI2A InSource 1.244 287.0581 [M+H]+ 40 3.26 21803303 0.908 Oxazepam 7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Oxazepam HMDB0014980 HMDB C15H11ClN2O2 ADIMAYPTOBDMTL-UHFFFAOYSA-N OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 945 0.862 950 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 2.13
N-[3-(DIMETHYLAMINO)-2,2-DIMETHYL-PROPYL]ISONIPECOTAMIDE MSI2A InSource 3.838 186.0759 [M+H]+ 40 3.201 492032 0.486 N-[3-(Dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide N-[3-(dimethylamino)-2,2-dimethyl-propyl]isonipecotamide 4007689 PubChem C13H27N3O AECMKSPLRHDZLD-UHFFFAOYSA-N CC(C)(CNC(=O)C1CCNCC1)CN(C)C 575 0.687 683 869 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxamides 3.69
(2-TERT-BUTYLPHENYL)AMINE MSI2A Regular 1.205 134.0961 [M+H-CH4]+ 80 2.824 20411865 0.969 2-tert-Butylaniline (2-tert-butylphenyl)amine 80574 PubChem C10H15N AEIOZWYBDBVCGW-UHFFFAOYSA-N CC(C)(C)C1=CC=CC=C1N 816 0.784 861 877 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1.42
2-(CHLOROMETHYL)-3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDINE MSI2A InSource 1.921 166.0973 [M+H-C2H2ClF3O]+ 40 3.079 396616 0.691 2-(Chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine 689080 PubChem C9H9ClF3NO AENYCMZUDXQARW-UHFFFAOYSA-N CC1=C(C=CN=C1CCl)OCC(F)(F)F 539 0.677 660 916 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Alkyl aryl ethers 1.93
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE MSI2A InSource 0.961 209.1531 [M+H-H2O]+ 20 3.439 926649 0.959 2-(7-Hydroxy-6-methyloctyl)-2H-furan-5-one 2-(7-hydroxy-6-methyl-octyl)-2H-furan-5-one 58370762 PubChem C13H22O3 AEPMKZIOUKHDOO-UHFFFAOYSA-N CC(CCCCCC1C=CC(=O)O1)C(C)O 777 0.846 836 894 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.12
(2S,3S,4R)-2-(HEXADECANOYLAMINO)-3,4-DIHYDROXYOCTADECYL 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE MSI2A Regular 5.176 721.5877 [M+H]+ 20 0.213 484883 0.73 N-hexadecanoylphytosphingosine-1-phosphocholine (2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl 2-(trimethylazaniumyl)ethyl phosphate CHEBI:78650 ChEBI C39H81N2O7P AEPRVLRKSXEZQJ-UIJXAYEMSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC 258 0.755 786 816 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Phosphosphingolipids 4.84
PHYTOSPHINGOSINE MSI2A InSource 4.66 318.3003 [M+H]+ 20 1.994 6915185 0.995 Phytosphingosine (2S,3S,4R)-2-aminooctadecane-1,3,4-triol Phytosphingosine HMDB0004610 HMDB C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 865 0.924 954 958 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,3-aminoalcohols 4.15
(5Z,8Z,11Z)-EICOSA-5,8,11-TRIENOIC ACID METHYL ESTER MSI2A Regular 0.868 321.2788 [M+H]+ 20 3.559 24156382 0.986 cis-5,8,11-Eicosatrienoic acid methyl ester (5Z,8Z,11Z)-eicosa-5,8,11-trienoic acid methyl ester 10958200 PubChem C21H36O2 AESHPAQQBZWZMS-NWFXIAEYSA-N CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC 762 0.839 804 915 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.27
3-(3,5-DIMETHYLPYRAZOL-1-YL)PROPYLAMINE MSI2A InSource 3.219 210.16 [M+H-NH3]+ 40 2.953 3712032 0.748 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-1-amine 3-(3,5-dimethylpyrazol-1-yl)propylamine 2056783 PubChem C8H15N3 AFJVVHQSOQPLOC-UHFFFAOYSA-N CC1=CC(=NN1CCCN)C 545 0.749 739 872 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 4.06
3-HYDROXYPROPANE-1,2-DIYL (9Z)BIS-OCTADEC-9-ENOATE MSI2A InSource 0.9 656.583 [M+NH4]+ 20 1.19 2305545 0.941 1,2-dioleoylglycerol 3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate CHEBI:52323 ChEBI C39H72O5 AFSHUZFNMVJNKX-CLFAGFIQSA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=C/CCCCCCCC 651 0.829 917 957 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 1.2
5-PHENYL-1,2-OXAZOL-3-OL MSI2A Regular 2.756 162.0547 [M+H]+ 80 3.125 1063004 0.809 5-phenylisoxazol-3-ol 5-phenyl-1,2-oxazol-3-ol CHEBI:38713 ChEBI C9H7NO2 AFVFIJAYAFTQRB-UHFFFAOYSA-N Oc1cc(on1)-c1ccccc1 648 0.677 705 810 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 1.92
(3BETA,6ALPHA,12BETA)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(ALPHA-L-RHAMNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE MSI2A InSource 3.513 632.4007 [M+H-2H2O]+ 20 3.897 3540599 0.949 ginsenoside Rg2 (3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside CHEBI:77151 ChEBI C42H72O13 AGBCLJAHARWNLA-DQUQINEDSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O 732 0.686 746 850 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 4.27
(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL ESTER MSI2A Regular 4.784 140.1068 [M+H-H2O]+ 40 2.649 332263 0.976 Ethyl (1R,2S)-2-Aminocyclopentanecarboxylate (1R,2S)-2-aminocyclopentanecarboxylic acid ethyl ester 2725068 PubChem C8H15NO2 AGCJYTRMZBPEEO-RQJHMYQMSA-N CCOC(=O)[C@@H]1CCC[C@@H]1N 451 0.667 683 836 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.46
(3S,6S,9S,15S,18S)-3,9-DIISOBUTYL-6-ISOPROPYL-15-METHYLOL-1,4,7,10,13,16-HEXAZABICYCLO[16.3.0]HENEICOSANE-2,5,8,11,14,17-TRIQUINONE MSI2A InSource 5.132 200.1279 [M+H-CO]+ 40 2.854 2803505 0.952 (3S,6S,9S,15S,18S)-15-(Hydroxymethyl)-3,9-bis(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (3S,6S,9S,15S,18S)-3,9-diisobutyl-6-isopropyl-15-methylol-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-triquinone 11092968 PubChem C27H46N6O7 AGPIOXWTGKGPPK-HVAMYJMISA-N CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N1)CO)CC(C)C)C(C)C 681 0.743 791 848 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 4.49
(2R)-1-(2-HYDROXYETHYL)-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL MSI2A InSource 0.976 238.18 [M+H-C6H14O2]+ 40 3.066 330389 0.548 (2R)-1-(2-Hydroxyethyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol (2R)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-decalin-2-ol 44247273 PubChem C16H30O2 AIALTZSQORJYNJ-NQMHXGEOSA-N C[C@]1(CCC2C(CCCC2(C1CCO)C)(C)C)O 427 0.698 593 834 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Tertiary alcohols 0.95
BETA-CARBOLINE MSI2A Regular 2.356 169.076 [M+H]+ 80 1.585 32499086 0.971 Beta-Carboline 9H-pyrido[3,4-b]indole Beta-Carboline HMDB0012897 HMDB C11H8N2 AIFRHYZBTHREPW-UHFFFAOYSA-N N1C2=CC=CC=C2C2=C1C=NC=C2 755 0.85 913 917 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Beta carbolines 1.95
PC 17:0_16:2 MSI2A Regular 3.728 744.5534 [M+H]+ 20 0.483 24238192 0.997 PC 17:0_16:2 MDLB:0347633 MS-DIAL LipidBlast C41H78NO8P AIIVRGFXFCHAQG-OHNCOSGTNA-N CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCC 410 0.811 912 913 LipidBlast-Pos 3.93
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 1.028 228.195 [M+H]+ 20 3.281 766483 0.953 DG(18:0/18:2(9Z,12Z)/0:0) (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007161 HMDB C39H72O5 AJMZUFBKADIAKC-SKTOPKGQSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 775 0.742 814 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.2
4-HYDROXYBENZOIC ACID 2-MORPHOLINOETHYL ESTER MSI2A Regular 3.363 165.0544 [M+H-C4H9NO]+ 40 0.84 20717566 0.96 4-Hydroxy-benzoic acid 2-morpholin-4-yl-ethyl ester 4-hydroxybenzoic acid 2-morpholinoethyl ester 825035 PubChem C13H17NO4 AJSLXVBGYKJOJG-UHFFFAOYSA-N C1COCCN1CCOC(=O)C2=CC=C(C=C2)O 841 0.807 915 915 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 4.21
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL MSI2A InSource 1.445 154.1225 [M+H-H2O]+ 40 2.146 87207 0.926 1,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-ol 1,2,3,3-tetramethylnorbornan-2-ol 12648890 PubChem C11H20O AJVKAPQCJKEUSG-UHFFFAOYSA-N CC1(C2CCC(C2)(C1(C)O)C)C 282 0.707 630 754 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 0.8
5-HYDROXY-2-METHYL-1H-INDOLE-3-CARBOXYLIC ACID ISOPROPYL ESTER MSI2A Regular 1.258 192.0654 [M+H-C3H6]+ 40 3.184 8837209 0.906 Methylethyl 5-hydroxy-2-methylindole-3-carboxylate 5-hydroxy-2-methyl-1H-indole-3-carboxylic acid isopropyl ester 21535502 PubChem C13H15NO3 AJWSCYJIOFQSEJ-UHFFFAOYSA-N CC1=C(C2=C(N1)C=CC(=C2)O)C(=O)OC(C)C 727 0.77 803 820 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids and derivatives 1.44
3-METHYL-N-(6-METHYL-2-PYRIDYL)BENZAMIDE MSI2A InSource 1.993 192.1383 [M+H]+ 40 2.288 448027 0.579 3-Methyl-N-(6-methylpyridin-2-yl)benzamide 3-methyl-N-(6-methyl-2-pyridyl)benzamide 966005 PubChem C14H14N2O AKCGNQRHTCXVRF-UHFFFAOYSA-N CC1=CC(=CC=C1)C(=O)NC2=CC=CC(=N2)C 541 0.692 798 901 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.53
ETHYL ARGINATE MSI2A InSource 7.12 212.1027 [M+H-NH3]+ 40 1.151 25492168 0.942 Arg-OEt Ethyl arginate CHEBI:2818 ChEBI C8H18N4O2 AKGWUHIOEVNNPC-LURJTMIESA-N CCOC(=O)[C@@H](N)CCCNC(N)=N 430 0.692 901 954 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 7.64
1-[2-[2-[2-[2-[2-(2-BUTOXY-1-METHYL-ETHOXY)-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]-1-METHYL-ETHOXY]PROPAN-2-OL MSI2A InSource 1.047 251.1852 [M+H]+ 20 0.575 6604033 0.966 1-[1-[1-[1-[1-[1-(1-Butoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-ol 1-[2-[2-[2-[2-[2-(2-butoxy-1-methyl-ethoxy)-1-methyl-ethoxy]-1-methyl-ethoxy]-1-methyl-ethoxy]-1-methyl-ethoxy]-1-methyl-ethoxy]propan-2-ol 22667368 PubChem C25H52O8 AKKIGPXIYOXIPA-UHFFFAOYSA-N CCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 364 0.683 999 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.13
NORDAZEPAM MSI2A InSource 1.092 271.0633 [M+H]+ 40 3.853 11005695 0.801 Nordiazepam 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Nordazepam HMDB0060538 HMDB C15H11ClN2O AKPLHCDWDRPJGD-UHFFFAOYSA-N ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1 933 0.891 942 973 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 1.97
3-METHYLCYCLOPENTADECAN-1-ONE MSI2A InSource 0.956 341.3042 [M+H]+ 20 3.15 2585296 0.585 3-Methylcyclopentadecanone 3-methylcyclopentadecan-1-one HMDB0034181 HMDB C16H30O ALHUZKCOMYUFRB-UHFFFAOYSA-N CC1CCCCCCCCCCCCC(=O)C1 760 0.653 813 983 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 1.18
(4BS,6S)-6-METHOXY-1,4,6,7,9,10,12,13-OCTAHYDRO-3H,5H-PYRANO[4',3':3,4]PYRIDO[2,1-I]INDOL-3-ONE MSI2A InSource 2.654 303.1341 [M+H-CO2]+ 40 4.045 591019 0.638 dihydro-beta-erythroidine (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one CHEBI:34705 ChEBI C16H21NO3 ALSKYCOJJPXPFS-BBRMVZONSA-N CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1 464 0.675 622 829 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives NA Indoles and derivatives 3.46
5-[(2S,4R)-4-HYDROXY-5-KETO-1-METHYL-PYRROLIDIN-2-YL]NICOTINIC ACID MSI2A Regular 3.772 219.0761 [M+H-H2O]+ 40 3.454 6659485 0.838 CTK8G2844 5-[(2S,4R)-4-hydroxy-5-keto-1-methyl-pyrrolidin-2-yl]nicotinic acid 46781754 PubChem C11H12N2O4 ALVPIMYZTKPQTE-DTWKUNHWSA-N CN1[C@@H](C[C@H](C1=O)O)C2=CC(=CN=C2)C(=O)O 542 0.719 712 773 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 4.48
3,6-DIMETHYL-1-PROPYL-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLIC ACID MSI2A Regular 2.045 192.0766 [M+H-C3H6]+ 40 3.33 2464171 0.348 3,6-Dimethyl-1-propyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid 3,6-dimethyl-1-propyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid 7174596 PubChem C12H15N3O2 ALWQIHWLNLCNJZ-UHFFFAOYSA-N CCCN1C2=NC(=CC(=C2C(=N1)C)C(=O)O)C 372 0.687 589 709 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrazolopyridines Pyrazolopyridines 2.01
(2R)-2-[[(2S)-2-AMMONIOPROPANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPIONATE MSI2A InSource 10.344 253.1176 [M+H]+ 20 1.693 1380843 0.944 (2R)-2-[[(2S)-2-ammonio-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoate (2R)-2-[[(2S)-2-ammoniopropanoyl]amino]-3-(4-hydroxyphenyl)propionate 40450974 PubChem C12H16N2O4 ALZVPLKYDKJKQU-OIBJUYFYSA-N C[C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)[O-])[NH3+] 949 0.925 962 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.84
PC O-36:4 MSI2A Regular 3.35 768.5896 [M+H]+ 20 0.477 24178008 0.988 PC O-36:4 MDLB:0378926 MS-DIAL LipidBlast C44H82NO7P AMIRMXUBGHUMRM-FFSDQCCLNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC=C/CC=C/CC=C/CC=C/CC 595 0.933 987 990 LipidBlast-Pos 3.71
3-PIPERIDYL(PYRROLIDINO)METHANONE MSI2A InSource 4.118 210.1598 [M+H]+ 40 1.42 10672978 0.942 Piperidin-3-yl(pyrrolidin-1-yl)methanone 3-piperidyl(pyrrolidino)methanone 2794682 PubChem C10H18N2O AMOUVOLDCHVMBJ-UHFFFAOYSA-N C1CCN(C1)C(=O)C2CCCNC2 514 0.698 777 831 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.89
N-PHENYLCARBAMIC ACID [2-(ETHYLAMINO)-2-KETO-1-METHYL-ETHYL] ESTER MSI2A InSource 1.876 118.0647 [M+H-C7H5ON]+ 20 1.686 408051 0.752 CARBETAMIDE N-phenylcarbamic acid [2-(ethylamino)-2-keto-1-methyl-ethyl] ester 27689 PubChem C12H16N2O3 AMRQXHFXNZFDCH-UHFFFAOYSA-N CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 414 0.764 855 913 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylcarbamic acid esters Phenylcarbamic acid esters 1.83
CYTISINE MSI2A InSource 4.63 194.1173 [M+H]+ 40 3.269 18506785 0.875 Cytisine (1R,9S)-7,11-diazatricyclo[7.3.1.0²,�]trideca-2,4-dien-6-one DB09028 DrugBank C11H14N2O ANJTVLIZGCUXLD-DTWKUNHWSA-N O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 746 0.713 802 906 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Cytisine and derivatives Cytisine and derivatives 4.3
1-(9Z,12Z-HEPTADECADIENOYL)-2-(11Z,14Z-EICOSADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.362 796.584 [M+H]+ 20 0.599 1918490 1 PC(17:2(9Z,12Z)/20:2(11Z,14Z)) 1-(9Z,12Z-heptadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-glycero-3-phosphocholine LMGP01011571 LipidMaps C45H82NO8P ANZJEFHOOIIBSA-BUGZYDJQSA-N [C@](COC(=O)CCCCCCC/C=CC/C=CCCCC)(OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 365 0.734 895 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.82
TETRAHYDROCORTISOL MSI2A InSource 1.662 353.2477 [M+H-4H2O]+ 40 3.905 11928132 0.942 Tetrahydrocortisol 3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one Tetrahydrocortisol LMST02030143 LipidMaps C21H34O5 AODPIQQILQLWGS-GXBDJPPSSA-N C[C@]12CC[C@@H](O)C[C@]1(CC[C@]3([C@@]4(CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23[H])[H])[H])[H] 937 0.923 948 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 2.11
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE MSI2A InSource 6.666 283.1077 [M+H]+ 20 0.856 19574152 0.962 DL-Hypaphorine 3-(1H-indol-3-yl)-2-(trimethylammonio)propionate 3861164 PubChem C14H18N2O2 AOHCBEAZXHZMOR-UHFFFAOYSA-N C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] 746 0.772 970 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.3
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2A InSource 1.947 153.0657 [M+H-H2O]+ 80 2.317 48919851 0.968 4-Hydroxy-6-methylnicotinic acid 4-keto-6-methyl-1H-pyridine-3-carboxylic acid 10702014 PubChem C7H7NO3 AOJLDZLRTUWFFY-UHFFFAOYSA-N CC1=CC(=O)C(=CN1)C(=O)O 681 0.718 780 816 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.64
N-[(2S,3R,4E)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]OCTANAMIDE MSI2A InSource 2.623 138.1276 [M+H-2H2O]+ 40 3.202 283431 0.768 N-octanoylsphingosine N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide CHEBI:45815 ChEBI C26H51NO3 APDLCSPGWPLYEQ-WRBRXSDHSA-N CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCC 727 0.719 800 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 2.29
1-METHYLPYRROLE-2-CARBOXYLIC ACID METHYL ESTER MSI2A Regular 2.042 140.0704 [M+H]+ 40 2.432 4082920 0.906 Methyl 1-methylpyrrole-2-carboxylate 1-methylpyrrole-2-carboxylic acid methyl ester 142178 PubChem C7H9NO2 APHVGKYWHWFAQV-UHFFFAOYSA-N CN1C=CC=C1C(=O)OC 562 0.658 798 945 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids and derivatives 1.75
1-METHYL-3-(2-METHYLPROPYL)-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE MSI2A Regular 2.676 167.0562 [M+H-C4H8]+ 40 1.636 990907 0.885 3-isobutyl-1-methyl-7H-xanthine 1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione DB07954 DrugBank C10H14N4O2 APIXJSLKIYYUKG-UHFFFAOYSA-N CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O 498 0.657 624 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.78
TRYPTAMINE MSI2A Regular 4.498 161.1072 [M+H]+ 20 0 10957192 0.989 Tryptamine 2-(1H-indol-3-yl)ethan-1-amine Tryptamine HMDB0000303 HMDB C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N NCCC1=CNC2=CC=CC=C12 600 0.689 985 999 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 3.78
2-AZANYL-4-(2-METHYLBUTAN-2-YL)PHENOL MSI2A InSource 2.366 148.0391 [M+H-H2O]+ 40 2.929 9119995 0.685 2-Amino-4-tert-amylphenol 2-azanyl-4-(2-methylbutan-2-yl)phenol 330042 PubChem C11H17NO APOFDNKYFPDSLE-UHFFFAOYSA-N CCC(C)(C)C1=CC(=C(C=C1)O)N 823 0.732 850 871 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1.84
2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A Regular 1.036 309.2273 [M+H]+ 20 0.757 4367820 0.977 PPG.5 2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol 9836244 PubChem C15H32O6 AQRQHYITOOVBTO-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)O 554 0.721 908 927 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.23
2-METHYLPYRIDIN-3-OL MSI2A Regular 1.444 110.0598 [M+H]+ 80 2.343 18047012 0.96 3-Hydroxy-2-methylpyridine 2-methylpyridin-3-ol 70719 PubChem C6H7NO AQSRRZGQRFFFGS-UHFFFAOYSA-N CC1=C(C=CC=N1)O 398 0.652 660 692 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 2.43
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE MSI2A InSource 6.602 430.15 [M+H-C6H10O4]+ 40 3.737 1264233 0.797 Neohesperidin (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 442439 PubChem C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 591 0.69 683 788 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.81
2-(1-ISOPROPYLINDOL-3-YL)ETHYLAMINE MSI2A InSource 3.555 239.1178 [M+H-NH3]+ 40 2.735 16419004 0.829 N-1-Isopropyltryptamine 2-(1-isopropylindol-3-yl)ethylamine 5115445 PubChem C13H18N2 ARHHZLRATAUACE-UHFFFAOYSA-N CC(C)N1C=C(C2=CC=CC=C21)CCN 941 0.872 950 981 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 3.51
1,2,3,4-TETRAHYDROQUINOLINE-6-CARBOXYLIC ACID MSI2A InSource 2.835 196.0604 [M+H-C2H4]+ 40 2.887 611372 0.801 1,2,3,4-Tetrahydroquinoline-6-carboxylic acid 1,2,3,4-tetrahydroquinoline-6-carboxylic acid 2779641 PubChem C10H11NO2 ARNALYPZOYPNAF-UHFFFAOYSA-N C1CC2=C(C=CC(=C2)C(=O)O)NC1 678 0.761 792 874 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 1.94
(5,7-DIMETHYL-4H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINE MSI2A InSource 3.017 150.1103 [M+H-N2]+ 80 3.145 2770571 0.502 5,7-dimethyl-4H-imidazo[4,5-b]pyridin-2-amine (5,7-dimethyl-4H-imidazo[4,5-b]pyridin-2-yl)amine 179899 PubChem C8H10N4 ARWZSXPEMUKYIQ-UHFFFAOYSA-N CC1=CC(=C2C(=NC(=N2)N)N1)C 663 0.767 783 841 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyridines Imidazopyridines 2.4
(3-PHENETHOXYPHENYL)AMINE MSI2A InSource 1.905 255.1703 [M+H]+ 40 2.989 9608654 0.49 3-(2-Phenylethoxy)aniline (3-phenethoxyphenyl)amine 427434 PubChem C14H15NO ATANNAJKSFDCGR-UHFFFAOYSA-N C1=CC=C(C=C1)CCOC2=CC=CC(=C2)N 684 0.696 777 956 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 1.58
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-ACETAMIDO-4-HYDROXY-6-METHYLOL-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-2,4-DIHYDROXY-6-[[(2R,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2A InSource 11.198 590.302 [M+H+Na]2+ 20 2.449 1859397 0.647 N_FULL_44100000000000_GS_1493_c1 N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide 71297551 PubChem C62H104N4O45 ATBRMGSBZUFAPJ-DTSATKMASA-N C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O 729 0.663 795 975 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 11.73
N-[2-(4-HYDROXYPHENYL)ETHYL]ACETAMIDE MSI2A InSource 1.215 180.1019 [M+H]+ 20 0.62 32015522 0.8 N-[2-(4-hydroxyphenyl)ethyl]acetamide CHEBI:125610 ChEBI C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N CC(=O)NCCC1=CC=C(C=C1)O 587 0.874 981 993 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 1.78
SPERMIDINE MSI2A InSource 7.914 146.1647 [M+H]+ 20 1.574 23637433 0.859 Spermidine (4-aminobutyl)(3-aminopropyl)amine Spermidine HMDB0001257 HMDB C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N NCCCCNCCCN 819 0.846 940 982 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 8.51
METHYL (2S)-2-[[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO]-3-PHENYLPROPANOATE MSI2A InSource 1.364 147.0439 [M+H-C10H13O2N]+ 40 1.48 808600 0.891 Methyl (2S)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate methyl (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate 10019206 PubChem C19H19NO4 ATJBWQGWPYQIAR-KQPPXVQYSA-N COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)/C=C/C2=CC=C(C=C2)O 890 0.766 949 968 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 1.59
4-(4-METHYLPIPERAZINO)BUTYRIC ACID MSI2A InSource 4.899 185.1278 [M+H-H2O]+ 80 3.658 4322285 0.927 4-(4-Methyl-1-piperazinyl)butanoic Acid 4-(4-methylpiperazino)butyric acid 14855690 PubChem C9H18N2O2 ATSKLAVSYMLSEX-UHFFFAOYSA-N CN1CCN(CC1)CCCC(=O)O 650 0.707 684 801 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Heterocyclic fatty acids 5.28
5-HYDROXYNICOTINIC ACID MSI2A InSource 5.99 168.0653 [M+H]+ 40 2.932 18170756 0.926 5-Hydroxynicotinic acid 5-hydroxynicotinic acid 34037 PubChem C6H5NO3 ATTDCVLRGFEHEO-UHFFFAOYSA-N C1=C(C=NC=C1O)C(=O)O 675 0.705 788 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 6.27
5-METHYL-1-PROPYL-PYRAZOLE-4-CARBALDEHYDE MSI2A InSource 1.188 127.0864 [M+H]+ 40 0.632 4064392 0.955 5-Methyl-1-propyl-1H-pyrazole-4-carbaldehyde 5-methyl-1-propyl-pyrazole-4-carbaldehyde 1149978 PubChem C8H12N2O AUAXPAUSORRXAT-UHFFFAOYSA-N CCCN1C(=C(C=N1)C=O)C 537 0.659 956 956 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aldehydes 1.92
EICOSANOYL-EA MSI2A InSource 0.968 356.3524 [M+H]+ 20 1.57 4106697 0.933 Eicosanoyl-EA N-eicosanoyl-ethanolamine Eicosanoyl-EA LMFA08040038 LipidMaps C22H45NO2 AUJVQJHODMISJP-UHFFFAOYSA-N C(CCCCCCCC(NCCO)=O)CCCCCCCCCCC 947 0.833 972 985 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.92
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE MSI2A InSource 1.029 177.0546 [M+H-CH4O]+ 20 1.38 8605964 0.934 trans-methylferulate methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEBI:67379 ChEBI C11H12O4 AUJXJFHANFIVKH-GQCTYLIASA-N COC(=O)C=Cc1ccc(O)c(OC)c1 958 0.952 980 988 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.37
BIS(4-PYRIDYLMETHYL)AMINE MSI2A InSource 4.419 181.097 [M+H-C5H5N]+ 40 2.679 5744889 0.92 Gapicomine bis(4-pyridylmethyl)amine 68955 PubChem C12H13N3 AUQQZPGNRKTPSQ-UHFFFAOYSA-N C1=CN=CC=C1CNCC2=CC=NC=C2 707 0.809 776 945 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.94
DETHIOBIOTIN MSI2A InSource 3.06 166.1337 [M+H-2H2O]+ 40 3.331 514038 0.457 Dethiobiotin 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid Dethiobiotin HMDB0003581 HMDB C10H18N2O3 AUTOLBMXDDTRRT-JGVFFNPUSA-N [H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(O)=O 597 0.782 758 818 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.72
N-(2,6-DIISOPROPYLPHENYL)METHANESULFONAMIDE MSI2A InSource 2.199 166.086 [M+H-C3H6]+ 40 2.807 2645945 0.543 N-[2,6-Di(propan-2-yl)phenyl]methanesulfonamide N-(2,6-diisopropylphenyl)methanesulfonamide 6465864 PubChem C13H21NO2S AVIZANWBOIEVFT-UHFFFAOYSA-N CC(C)C1=C(C(=CC=C1)C(C)C)NS(=O)(=O)C 725 0.75 845 896 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 1.49
L-PROLYL-L-VALINE MSI2A InSource 7.784 314.2074 [M+H]+ 20 1.651 11431269 0.962 Pro-Val L-prolyl-L-valine CHEBI:74800 ChEBI C10H18N2O3 AWJGUZSYVIVZGP-YUMQZZPRSA-N CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 540 0.791 671 772 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.66
PE 19:0_13:1 MSI2A Regular 3.697 690.5075 [M+H]+ 20 0.552 1523801 0.868 PE 19:0_13:1 MDLB:0382329 MS-DIAL LipidBlast C37H72NO8P AWZZTUHVNUKUDH-NTMALXAHNA-N CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCC 433 0.668 887 953 LipidBlast-Pos NA NA NA NA NA 4.41
4-ACETAMIDO-N-(4-NITROPHENYL)BUTYRAMIDE MSI2A Regular 2.273 128.0701 [M+H-C6H6N2O2]+ 20 0.148 18040573 0.865 4-(Acetylamino)-N-(4-nitrophenyl)butanamide 4-acetamido-N-(4-nitrophenyl)butyramide 3441848 PubChem C12H15N3O4 AXBWKVNOWZATIX-UHFFFAOYSA-N CC(=O)NCCCC(=O)NC1=CC=C(C=C1)[N+](=O)[O-] 588 0.778 972 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.24
PC O-32:0 MSI2A Regular 3.695 720.5893 [M+H]+ 20 0.459 10646498 0.995 PC O-32:0 MDLB:0378886 MS-DIAL LipidBlast C40H82NO7P AXEPEEXNGOBZFB-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 598 0.933 989 990 LipidBlast-Pos 3.83
5-KETO-1-MESITYL-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A InSource 2.3 230.1539 [M+H-H2O]+ 40 3.158 5045791 0.786 5-Oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid 5-keto-1-mesityl-pyrrolidine-3-carboxylic acid 2911603 PubChem C14H17NO3 AXLGQTRQNJDIMJ-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)N2CC(CC2=O)C(=O)O)C 630 0.731 761 819 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 1.62
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID MSI2A Regular 1.06 165.0909 [M+H-C6H10O2]+ 40 2.721 889590 0.889 S-alpha-CEHC 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]propionic acid 12073949 PubChem C16H22O4 AXODOWFEFKOVSH-INIZCTEOSA-N CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)O)C(=C1O)C)C 890 0.822 902 926 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 1.46
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE MSI2A InSource 3.21 732.5624 [M+H]+ 20 1.538 10691355 0.985 Araliacerebroside N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide HMDB0033621 HMDB C40H77NO10 AYBHLNMQTQBJBX-XUTLUUPISA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC 885 0.86 921 961 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 4.2
1-CHLOROSULFONYLNIPECOTIC ACID ETHYL ESTER MSI2A InSource 1.157 130.1587 [M+H-HCl]+ 40 2.293 582259 0.823 Ethyl 1-(chlorosulfonyl)piperidine-3-carboxylate 1-chlorosulfonylnipecotic acid ethyl ester 16228301 PubChem C8H14ClNO4S AYLNINMKMQOFAN-UHFFFAOYSA-N CCOC(=O)C1CCCN(C1)S(=O)(=O)Cl 505 0.669 658 767 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.97
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID MSI2A InSource 1.046 273.1233 [M+H]+ 40 3.144 240410 0.429 1-(p-Tolyl)cyclopropanecarboxylic acid 1-(p-tolyl)cyclopropanecarboxylic acid 98639 PubChem C11H12O2 AYUGAOYMYXSOKU-UHFFFAOYSA-N CC1=CC=C(C=C1)C2(CC2)C(=O)O 666 0.657 717 843 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Toluenes 1.39
PREGABALIN MSI2A InSource 5.748 160.1331 [M+H]+ 20 2.127 105205858 0.958 Pregabalin (3S)-3-(aminomethyl)-5-methylhexanoic acid Pregabalin HMDB0014375 HMDB C8H17NO2 AYXYPKUFHZROOJ-ZETCQYMHSA-N CC(C)C[C@H](CN)CC(O)=O 963 0.925 969 982 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 5.76
POLYGODIAL MSI2A Regular 1.836 199.1481 [M+H-2H2O]+ 40 3.009 760870 0.954 Polygodial CHEBI:8305 ChEBI C15H22O2 AZJUJOFIHHNCSV-KCQAQPDRSA-N CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O 821 0.804 890 940 NIST17 MSMS Organic compounds Organic oxygen compounds Organic oxides NA Organic oxides 1.06
GENIPIN MSI2A InSource 2.826 458.3636 [M+H-C2H6O3]+ 40 1.84 1523803 0.831 Genipin Genipin CHEBI:5298 ChEBI C11H14O5 AZKVWQKMDGGDSV-BCMRRPTOSA-N COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO 859 0.857 922 951 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Iridoids and derivatives 2.5
L-LEUCYL-L-ISOLEUCINE MSI2A InSource 6.486 245.1854 [M+H]+ 20 1.104 1004466 0.978 Leu-Ile L-leucyl-L-isoleucine CHEBI:74540 ChEBI C12H24N2O3 AZLASBBHHSLQDB-GUBZILKMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O 401 0.739 888 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.78
8-(5-KETO-3-METHYL-2H-FURAN-4-YL)-7-METHOXY-COUMARIN MSI2A Regular 1.053 203.0702 [M+H-C3H2O2]+ 40 2.295 2294737 0.902 Microminutin 8-(5-keto-3-methyl-2H-furan-4-yl)-7-methoxy-coumarin 5319827 PubChem C15H12O5 AZYVCLJYWIHOAD-UHFFFAOYSA-N CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC 788 0.784 880 890 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarins and derivatives 0.96
(2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONE MSI2A InSource 0.925 344.2221 [2M+H]+ 40 2.424 41877187 0.984 Piperundecalidine (2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one HMDB0030240 HMDB C23H29NO3 BADLEYLQAILHPV-AZMZBSBOSA-N O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 773 0.759 857 915 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 1.26
3-ETHYLPIPERAZIN-2-ONE MSI2A InSource 7.15 226.1549 [M+H-H2O]+ 40 3.319 721176 0.567 3-Ethyl-piperazin-2-one 3-ethylpiperazin-2-one 4712457 PubChem C6H12N2O BAOOEQIOVFBREJ-UHFFFAOYSA-N CCC1C(=O)NCCN1 393 0.726 524 817 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.78
{2-[HYDROXY(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHOXY]ETHYL}TRIMETHYLAZANIUM MSI2A Regular 3.404 224.1279 [M]+ 20 0.336 144819075 0.953 (4-Hydroxybenzoyl)choline {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium HMDB0029559 HMDB C12H18NO3 BAPAICNRGIBFJT-UHFFFAOYSA-O C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1 595 0.839 980 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives p-Hydroxybenzoic acid alkyl esters 3.73
5-[(8AS)-3-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-4H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID MSI2A Regular 1.121 321.2425 [M+H]+ 20 3.719 2302877 0.692 5-[(8As)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid 5-[(8aS)-3-keto-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methyl-valeric acid 24066891 PubChem C20H32O3 BARZJLALPXZLMN-RJGDCVCESA-N CC1=C([C@]2(CCCC(C2CC1=O)(C)C)C)CCC(C)CC(=O)O 539 0.699 703 740 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.5
2-[(2E,5E,7E,9R,10R,11E)-10-HYDROXY-3,7,9,11-TETRAMETHYLTRIDECA-2,5,7,11-TETRAEN-1-YL]-5,6-DIMETHOXY-3-METHYLPYRIDIN-4-OL MSI2A InSource 2.589 226.1071 [M+H]+ 40 3.837 706779 0.954 piericidin A 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-5,6-dimethoxy-3-methylpyridin-4-ol CHEBI:138511 ChEBI C25H37NO4 BBLGCDSLCDDALX-LKGBESRRSA-N C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/CC=1C(=C(C(=C(N1)OC)OC)O)C)/C)C)C)O)C 616 0.713 709 879 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.65
5-BUTYL-2-(ETHYLAMINO)-6-METHYLPYRIMIDIN-4(1H)-ONE MSI2A Regular 2.014 182.1288 [M+H-C2H4]+ 40 3.075 2010266 0.761 ethirimol 5-butyl-2-(ethylamino)-6-methylpyrimidin-4(1H)-one CHEBI:81989 ChEBI C11H19N3O BBXXLROWFHWFQY-UHFFFAOYSA-N CCCCc1c(C)[nH]c(NCC)nc1=O 483 0.715 643 707 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 1.71
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 5.883 482.3237 [M+H]+ 20 1.015 61036025 0.97 LysoPE(18:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid HMDB0011130 HMDB C23H48NO7P BBYWOYAFBUOUFP-JOCHJYFZSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN 940 0.771 982 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.23
PC 15:0_22:4 MSI2A Regular 3.609 796.5842 [M+H]+ 20 0.521 798896 1 PC 15:0_22:4 MDLB:0346782 MS-DIAL LipidBlast C45H82NO8P BCCJZKNURNPPFA-LTFXTMEVNA-N CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CC=C/CC 396 0.751 907 913 LipidBlast-Pos 3.82
RETRORSINE MSI2A InSource 2.316 178.1224 [M+Na]+ 40 2.133 63436527 0.92 Retrorsine CHEBI:8822 ChEBI C18H25NO6 BCJMNZRQJAVDLD-CQRYIUNCSA-N CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 803 0.754 845 882 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 3.24
L-ISOLEUCYL-L-ISOLEUCINE MSI2A InSource 7.286 245.1854 [M+H]+ 20 0.399 5920568 0.984 Ile-Ile L-isoleucyl-L-isoleucine CHEBI:74067 ChEBI C12H24N2O3 BCVIOZZGJNOEQS-XKNYDFJKSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O 580 0.998 974 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.54
(13Z)-OCTADEC-13-ENOIC ACID MSI2A InSource 0.841 597.5459 [M+H]+ 20 2.621 186387850 0.978 (E)-13-Octadecenoic acid (13Z)-octadec-13-enoic acid HMDB0062218 HMDB C18H34O2 BDLLSHRIFPDGQB-AATRIKPKSA-N CCCCC=CCCCCCCCCCCCC(O)=O 704 0.811 754 943 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.54
2-CYCLOHEXYL-N-PHENETHYL-ACETAMIDE MSI2A InSource 2.08 227.1541 [M+H-C8H12O]+ 40 1.573 9300902 0.92 2-Cyclohexyl-N-phenethyl-acetamide 2-cyclohexyl-N-phenethyl-acetamide 1121089 PubChem C16H23NO BDWDBZQULOREPW-UHFFFAOYSA-N C1CCC(CC1)CC(=O)NCCC2=CC=CC=C2 943 0.861 958 974 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 1.5
3-SUCCINIMIDOBENZOIC ACID MSI2A InSource 3.742 277.1546 [M+H-H2O]+ 40 1.742 1885276 0.975 3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid 3-succinimidobenzoic acid 692331 PubChem C11H9NO4 BEQRYKGDEGNALQ-UHFFFAOYSA-N C1CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)O 774 0.661 786 794 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 3.26
(1-TETRAHYDROPYRAN-4-YL-4-PIPERIDYL)AMINE MSI2A InSource 3.745 216.1227 [M+H-NH3]+ 40 2.872 998348 0.506 1-(Tetrahydro-2H-pyran-4-yl)piperidin-4-amine (1-tetrahydropyran-4-yl-4-piperidyl)amine 22562145 PubChem C10H20N2O BFEWWTCNTUFKDX-UHFFFAOYSA-N C1CN(CCC1N)C2CCOCC2 612 0.691 671 902 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 4.13
4-BROMOPIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER MSI2A InSource 1.732 304.2996 [M+Na]+ 40 0.623 617433 0.932 Benzyl 4-bromopiperidine-1-carboxylate 4-bromopiperidine-1-carboxylic acid benzyl ester 2776275 PubChem C13H16BrNO2 BFWKSPOSMPKTSV-UHFFFAOYSA-N C1CN(CCC1Br)C(=O)OCC2=CC=CC=C2 535 0.666 991 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Benzyloxycarbonyls 1.48
2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE MSI2A Regular 4.903 200.1278 [M+H]+ 80 3.522 3829005 0.692 APR-246 2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one DB11684 DrugBank C10H17NO3 BGBNULCRKBVAKL-UHFFFAOYSA-N COCC1(CO)N2CCC(CC2)C1=O 579 0.668 669 863 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidones Quinuclidones 4.98
5Z,8Z,11Z,14Z-EICOSATETRAENEDIOIC ACID MSI2A InSource 1.117 335.2219 [M+H]+ 20 4.529 2674849 0.689 5Z,8Z,11Z,14Z-Eicosatetraenedioic acid LMFA01170034 LipidMaps C20H30O4 BGOJKUCHTMYINI-DTLRTWKJSA-N C(O)(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC(O)=O 787 0.852 823 907 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.52
ACETIC ACID [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-ACETOXY-10,13-DIMETHYL-16-(1-METHYLPIPERIDIN-1-IUM-1-YL)-2-PIPERIDINO-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER MSI2A InSource 2.943 260.1282 [Cat-C10H19NO3]+ 40 2.687 13753943 0.994 [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-Acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-17-acetoxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester 76853043 PubChem C34H57N2O4 BGSZAXLLHYERSY-PQNZQXEYSA-N CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3CC([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C 649 0.665 752 885 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 3.22
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE MSI2A InSource 0.931 349.2737 [M+H]+ 40 2.577 19805036 0.991 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one HMDB0032541 HMDB C13H20O BGTBFNDXYDYBEY-FNORWQNLSA-N CC=CC(=O)C1=C(C)CCCC1(C)C 691 0.696 763 777 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enones 1.18
2-[(4-CHLOROPHENOXY)METHYL]-5,6-DIMETHYL-1H-BENZIMIDAZOLE MSI2A InSource 2.346 175.1308 [M+H]+ 80 3.151 1523357 0.721 2-[(4-Chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole 2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole 21188537 PubChem C16H15ClN2O BGXIHVSHWAGGSI-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=C(N2)COC3=CC=C(C=C3)Cl 812 0.803 858 931 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.74
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 0.876 608.5253 [M+NH4]+ 20 2.443 1325610 0.917 DG(16:1(9Z)/18:2(9Z,12Z)/0:0) (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007132 HMDB C37H66O5 BHGPPCIWDXQOMA-IXDOJJAKSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 669 0.755 843 981 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.1
PHENYLETHYLAMINE MSI2A Regular 4.142 122.0962 [M+H]+ 20 0.172 38758433 0.992 Phenylethylamine 2-phenylethan-1-amine Phenylethylamine HMDB0012275 HMDB C8H11N BHHGXPLMPWCGHP-UHFFFAOYSA-N NCCC1=CC=CC=C1 642 0.74 979 997 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 4.05
CHOLIC ACID MSI2A Regular 1.844 426.3221 [M+NH4]+ 20 0.882 334931181 0.971 Cholic acid (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Cholic acid HMDB0000619 HMDB C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O 536 0.678 863 863 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 2.41
FOSINOPRIL MSI2A InSource 1.588 459.2798 [M+H]+ 20 1.796 1451147 0.828 Fosinopril (2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid Fosinopril HMDB0014635 HMDB C30H46NO7P BIDNLKIUORFRQP-FKDWWROVSA-N CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C 606 0.694 866 916 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 2.03
1-(2-CHLOROACETYL)NIPECOTAMIDE MSI2A InSource 4.916 130.1587 [M+H]+ 40 2.464 124823 0.749 1-(2-Chloroacetyl)piperidine-3-carboxamide 1-(2-chloroacetyl)nipecotamide 16226883 PubChem C8H13ClN2O2 BIXIPUBTNRBWMM-UHFFFAOYSA-N C1CC(CN(C1)C(=O)CCl)C(=O)N 321 0.676 816 961 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines N-acylpiperidines N-acylpiperidines 4.21
PC O-33:1 MSI2A Regular 3.678 732.5901 [M+H]+ 20 0.451 907124 0.946 PC O-33:1 MDLB:0378896 MS-DIAL LipidBlast C41H82NO7P BIYIIIUKWFLDRJ-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCC(=O)OC(COCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 599 0.933 990 990 LipidBlast-Pos 3.8
2,4,6-TRIALLYLOXY-S-TRIAZINE MSI2A InSource 0.906 250.1184 [M+H]+ 20 2.162 3768705 0.957 Triallyl cyanurate 2,4,6-triallyloxy-s-triazine 7555 PubChem C12H15N3O3 BJELTSYBAHKXRW-UHFFFAOYSA-N C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C 962 0.805 965 977 NIST17 MSMS Organic compounds Organoheterocyclic compounds Triazines 1,3,5-triazines Alkoxy-S-triazines 1.42
1-(4-HYDROXYPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A InSource 2.292 166.1225 [2M+H]+ 40 1.938 1575035 0.923 1-(4-Hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid 1-(4-hydroxyphenyl)-5-keto-pyrrolidine-3-carboxylic acid 3145397 PubChem C11H11NO4 BJEYOPOUMSTVNI-UHFFFAOYSA-N C1C(CN(C1=O)C2=CC=C(C=C2)O)C(=O)O 858 0.822 913 922 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 2.97
FRUCTOSE MSI2A InSource 9.815 203.0912 [M+H-2H2O]+ 20 1.431 9592619 0.93 Fructose-1P (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one Fructose HMDB0062538 HMDB C6H12O6 BJHIKXHVCXFQLS-UYFOZJQFSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CO 665 0.686 821 883 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 10.35
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,5R)-5-HYDROXY-6-METHYLHEPTAN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL MSI2A Regular 1.63 381.3157 [M+H-2H2O]+ 40 3.711 3528452 0.969 Tacalcitol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol DB13689 DrugBank C27H44O3 BJYLYJCXYAMOFT-RSFVBTMBSA-N CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C 926 0.912 944 963 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 1.2
[4-(3,5-DIMETHYLPYRAZOL-1-YL)PHENYL]AMINE MSI2A InSource 1.748 246.087 [M+H]+ 40 3.576 709008 0.688 4-(3,5-Dimethyl-1H-pyrazol-1-yl)aniline [4-(3,5-dimethylpyrazol-1-yl)phenyl]amine 714550 PubChem C11H13N3 BKLODFMZXGBJAE-UHFFFAOYSA-N CC1=CC(=NN1C2=CC=C(C=C2)N)C 524 0.689 702 823 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 1.72
THR VAL LEU MSI2A InSource 7.672 332.2256 [M+H]+ 20 1.167 15457345 0.974 Thr Val Leu METLIN:22358 METLIN C15H29N3O5 BKVICMPZWRNWOC-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)C(O)C 750 0.66 910 956 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.25
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE MSI2A Regular 1.716 134.0598 [M+H-C3H4N2S]+ 40 2.279 772262 0.894 3-Amino-2-methyl-N-(1,3-thiazol-2-yl)benzamide 3-amino-2-methyl-N-thiazol-2-yl-benzamide 16773971 PubChem C11H11N3OS BKVQFZRVHJIGLA-UHFFFAOYSA-N CC1=C(C=CC=C1N)C(=O)NC2=NC=CS2 689 0.751 826 888 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 2.66
CORYNANTHINE MSI2A InSource 2.412 252.1495 [M+H]+ 40 3.587 2215071 0.462 Corynanthine CHEBI:92122 ChEBI C21H26N2O3 BLGXFZZNTVWLAY-DKJBZYCGSA-N COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O 829 0.823 873 930 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Yohimbine alkaloids NA Yohimbine alkaloids 2.97
3-ETHYL-2,8-DIMETHYL-4-QUINOLONE MSI2A Regular 2.113 202.1226 [M+H]+ 80 3.491 8109179 0.703 3-Ethyl-2,8-dimethylquinolin-4-ol 3-ethyl-2,8-dimethyl-4-quinolone 760851 PubChem C13H15NO BLJLWUBLPRLWGU-UHFFFAOYSA-N CCC1=C(NC2=C(C=CC=C2C1=O)C)C 650 0.71 738 861 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.47
(1R,5R,9R,13R)-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.04,13.08,13]HEXADECAN-10-ONE MSI2A InSource 0.917 461.3617 [M+H-H2O]+ 40 4.014 2939051 0.76 artemisinin (1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one 23757058 PubChem C15H22O5 BLUAFEHZUWYNDE-DFFGHCKCSA-N C[C@@H]1CCC2[C@H](C(=O)OC3[C@@]24C1CC[C@](O3)(OO4)C)C 730 0.799 789 892 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 1.44
2-(3-THIOXO-1,2,4-TRIAZASPIRO[4.7]DODECAN-2-YL)ACETIC ACID ETHYL ESTER MSI2A InSource 2.617 138.1275 [M+H-CHNS]+ 40 2.944 147961 0.828 Ethyl (3-thioxo-1,2,4-triazaspiro[4.7]dodec-2-yl)acetate 2-(3-thioxo-1,2,4-triazaspiro[4.7]dodecan-2-yl)acetic acid ethyl ester 1394397 PubChem C13H23N3O2S BLYPALQJNUSXFL-UHFFFAOYSA-N CCOC(=O)CN1C(=S)NC2(N1)CCCCCCC2 683 0.713 805 857 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.12
3-ADENIN-9-YLPROPAN-1-OL MSI2A InSource 3.83 250.0933 [M+H-H2O]+ 40 3.624 33921227 0.811 3-(6-Amino-9H-purin-9-yl)propan-1-ol 3-adenin-9-ylpropan-1-ol 12486289 PubChem C8H11N5O BLZBVHFRNUTFCH-UHFFFAOYSA-N C1=NC(=C2C(=N1)N(C=N2)CCCO)N 468 0.66 599 815 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 4.38
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 0.89 654.5669 [M+NH4]+ 20 2.1 7408611 0.816 DG(18:1(9Z)/18:2(9Z,12Z)/0:0) (2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007219 HMDB C39H70O5 BLZVZPYMHLXLHG-JOBMVARSSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 650 0.764 801 942 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.11
4-(4-PROPAN-2-YL-1-PIPERAZINYL)PHENOL MSI2A InSource 2.965 352.1392 [M+H-C3H6]+ 40 4.211 6802531 1 4-(4-propan-2-yl-1-piperazinyl)phenol CHEBI:116817 ChEBI C13H20N2O BMBPGRMBBHKAEP-UHFFFAOYSA-N CC(C)N1CCN(CC1)C2=CC=C(C=C2)O 606 0.684 667 842 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.13
L-TYROSYL-L-TRYPTOPHAN MSI2A InSource 7.521 368.1611 [M+H]+ 40 3.075 515453 0.712 Tyr-Trp L-tyrosyl-L-tryptophan CHEBI:75006 ChEBI C20H21N3O4 BMPPMAOOKQJYIP-WMZOPIPTSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 696 0.699 835 949 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.72
PETROMYZONOL MSI2A InSource 1.133 341.2838 [M+H-3H2O]+ 20 2.914 1621281 0.983 Petromyzonol 5alpha-Cholane-3alpha,7alpha,12alpha,24-tetrol Petromyzonol LMST04010301 LipidMaps C24H42O4 BMSROUVLRAQRBY-JLIFGLSWSA-N C1C[C@H](C[C@@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCO)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O 331 0.65 560 640 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Tetrahydroxy bile acids, alcohols and derivatives 1.7
2-CHLORO-N-P-PHENETYL-PROPIONAMIDE MSI2A Regular 1.844 164.0701 [M+H-C2H5Cl]+ 20 0.868 525139 1 2-Chloro-N-(4-ethoxyphenyl)propanamide 2-chloro-N-p-phenetyl-propionamide 11615536 PubChem C11H14ClNO2 BNFQDXYVKPGSKR-UHFFFAOYSA-N CCOC1=CC=C(C=C1)NC(=O)C(C)Cl 238 0.751 833 852 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.91
SM 14:1;2O/20:1 MSI2A Regular 4.834 701.5591 [M+H]+ 20 0.143 8303036 0.996 SM 14:1;2O/20:1 MDLB:0439808 MS-DIAL LipidBlast C39H77N2O6P BNILWUBEXLAHOO-XUXRLMLDNA-N CCCCCCCCCC=CC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=C/CCCCCCCC 586 0.941 986 993 LipidBlast-Pos 4.16
2,3-DIHYDROXY-3,4A,8,8-TETRAMETHYL-4-[(1E)-3-OXOBUT-1-EN-1-YL]-DECAHYDRONAPHTHALEN-1-YL ACETATE MSI2A InSource 1.154 519.3141 [M+H-2H2O]+ 40 3.98 900398 0.532 Sterebin B 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalen-1-yl acetate HMDB0035338 HMDB C20H32O5 BNOWPELKBYSHKU-CMDGGOBGSA-N CC(=O)OC1C(O)C(C)(O)C(C=CC(C)=O)C2(C)CCCC(C)(C)C12 833 0.82 873 942 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.41
L-VALYL-L-HISTIDINE MSI2A InSource 11.869 451.2665 [M+H]+ 40 2.045 6252459 0.982 Val-His L-valyl-L-histidine CHEBI:73700 ChEBI C11H18N4O3 BNQVUHQWZGTIBX-IUCAKERBSA-N CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O 765 0.66 850 981 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.5
3-METHYL-4-(METHYLAMINO)PHENOL MSI2A InSource 1.933 140.0704 [M+H-CH3]+ 40 1.644 879332 0.65 3-Methyl-4-(methylamino)phenol 3-methyl-4-(methylamino)phenol 156522 PubChem C8H11NO BODIKTRHOMTUCO-UHFFFAOYSA-N CC1=C(C=CC(=C1)O)NC 538 0.699 805 872 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Meta cresols 1.65
(E)-N-PHENETHYL-3-PHENYL-ACRYLAMIDE MSI2A InSource 1.898 441.173 [2M+H]+ 20 0 82265208 0.978 2-Propenamide, 3-phenyl-N-(2-phenylethyl)- (E)-N-phenethyl-3-phenyl-acrylamide 795855 PubChem C17H17NO BOSUEWCVNFFBGV-VAWYXSNFSA-N C1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2 363 0.689 997 999 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides Cinnamic acid amides 1.58
OLEOYL-EA MSI2A Regular 0.973 326.3051 [M+H]+ 20 1.755 14772817 0.909 N-Oleoylethanolamine (9Z)-N-(2-hydroxyethyl)octadec-9-enamide Oleoyl-EA HMDB0002088 HMDB C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCC(=O)NCCO 976 0.785 980 988 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.78
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE MSI2A Regular 1.032 146.0598 [M+H-C2H3NO]+ 40 1.647 9656847 0.986 3-[(E)-2-Nitro-1-propenyl]-1H-indole 3-[(E)-2-nitroprop-1-enyl]-1H-indole 5291187 PubChem C11H10N2O2 BPAQTDYDNBMYAM-SOFGYWHQSA-N C/C(=CC1=CNC2=CC=CC=C21)/[N+](=O)[O-] 917 0.772 937 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 1.49
5-[(5-CARBETHOXY-3-ETHYL-4-METHYL-1H-PYRROL-2-YL)METHYL]-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 2.116 636.399 [M+H-C10H15NO2]+ 40 1.911 19021844 0.423 Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate) 5-[(5-carbethoxy-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid ethyl ester 229260 PubChem C21H30N2O4 BPMQEODKNZPRMH-UHFFFAOYSA-N CCC1=C(NC(=C1C)C(=O)OCC)CC2=C(C(=C(N2)C(=O)OCC)C)CC 456 0.663 716 898 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids and derivatives 1.54
PI-CER 36:0;3O MSI2A InSource 5.528 707.5695 [M+H]+ 20 0.066 1322444 0.903 PI-Cer 36:0;3O MDLB:0419625 MS-DIAL LipidBlast C42H84NO12P BPNAUZSVPQUNSF-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC 361 0.87 994 999 LipidBlast-Pos Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 4.63
1-(2,6-DIMETHYLPHENYL)-2H-TETRAZOLE-5-THIONE MSI2A Regular 1.061 179.0636 [M+H-N2]+ 80 2.406 16325784 0.963 1-(2,6-Dimethylphenyl)-1H-tetrazole-5-thiol 1-(2,6-dimethylphenyl)-2H-tetrazole-5-thione 888987 PubChem C9H10N4S BPNGKLFVOMPRJQ-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)N2C(=S)N=NN2 595 0.691 771 775 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Tetrazoles Phenyltetrazoles and derivatives 1.77
L-THREONYL-L-LEUCINE MSI2A InSource 9.061 233.1495 [M+H]+ 20 1.883 37722796 0.984 Thr-Leu L-threonyl-L-leucine CHEBI:74860 ChEBI C10H20N2O4 BQBCIBCLXBKYHW-CSMHCCOUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O 989 0.717 991 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.43
2-DEC-9-ENYLGLUTARIC ACID MSI2A Regular 0.967 235.1688 [M+H-2H2O]+ 20 3.235 6745501 0.975 2-Dec-9-enylpentanedioic acid 2-dec-9-enylglutaric acid 57509489 PubChem C15H26O4 BQDDETQOEIBFGQ-UHFFFAOYSA-N C=CCCCCCCCCC(CCC(=O)O)C(=O)O 757 0.824 801 898 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.75
7ALPHA,25-DIHYDROXYCHOLESTEROL MSI2A InSource 1.006 383.3312 [M+H-2H2O]+ 20 3.356 1620702 0.844 7-a,25-Dihydroxycholesterol (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,9-diol 7alpha,25-dihydroxycholesterol HMDB0006280 HMDB C27H46O3 BQMSKLCEWBSPPY-IKVTXIKFSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@]12C 658 0.815 767 814 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.76
L-LEUCYL-L-TRYPTOPHAN MSI2A InSource 6.362 318.1814 [M+H]+ 20 2.244 28783105 0.724 Leu-Trp L-leucyl-L-tryptophan CHEBI:73590 ChEBI C17H23N3O3 BQVUABVGYYSDCJ-ZFWWWQNUSA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 527 0.712 681 943 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.67
1-METHYL-4-[2-(4-PIPERIDYL)ETHYL]PIPERAZINE MSI2A InSource 3.857 143.1176 [M+2H]2+ 40 2.663 1190942 0.875 1-Methyl-4-(2-piperidin-4-ylethyl)piperazine 1-methyl-4-[2-(4-piperidyl)ethyl]piperazine 4778264 PubChem C12H25N3 BREHWAOTQHCZJW-UHFFFAOYSA-N CN1CCN(CC1)CCC2CCNCC2 554 0.697 670 780 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 2.92
9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUM MSI2A InSource 1.819 429.2177 [Cat]+ 80 2.993 3704294 0.829 rhodamine 6G(1+) 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium CHEBI:52895 ChEBI C28H31N2O3 BRIVWQJCHBUVLE-UHFFFAOYSA-N CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C 563 0.782 778 803 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthenes 2.39
2-FLUORO-4-PYRIDONE MSI2A InSource 3.034 166.0497 [M+H]+ 80 1.644 4348756 0.947 2-Fluoropyridin-4-ol 2-fluoro-4-pyridone 2762834 PubChem C5H4FNO BRLSDLHMGRDAPF-UHFFFAOYSA-N C1=CNC(=CC1=O)F 703 0.798 972 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Halopyridines 2-halopyridines 3.1
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE MSI2A InSource 10.554 283.1398 [M+H]+ 20 1.671 8750763 0.933 1-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-4-yl)propanoate CHEBI:133608 ChEBI C7H11N3O2 BRMWTNUJHUMWMS-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N=CN(C1)C 246 0.691 542 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 10.4
1-MESYLNIPECOTOHYDRAZIDE MSI2A InSource 5.653 215.139 [M+H-H2O]+ 80 3.27 594168 0.646 1-(Methylsulfonyl)piperidine-3-carbohydrazide 1-mesylnipecotohydrazide 4045908 PubChem C7H15N3O3S BRRAJOZHRMFWDD-UHFFFAOYSA-N CS(=O)(=O)N1CCCC(C1)C(=O)NN 590 0.775 733 835 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxamides 5.68
(1S,5R,13R,17S)-17-HYDROXY-10-METHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]OCTADECA-7(18),8,10-TRIEN-14-ONE MSI2A Regular 3.777 316.1544 [M+H]+ 40 4.367 25258938 0.864 Oxycodone (1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one HMDB0014640 HMDB C18H21NO4 BRUQQQPBMZOVGD-XFKAJCMBSA-N [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O 647 0.724 717 822 MONA Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 4.61
L-ALPHA-ASPARTYL-L-ISOLEUCINE MSI2A InSource 11.217 247.1285 [M+H]+ 20 2.456 11348627 0.991 alpha-Asp-Ile L-alpha-aspartyl-L-isoleucine CHEBI:68599 ChEBI C10H18N2O5 BSWHERGFUNMWGS-HAFWLYHUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 965 0.926 971 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.18
1-PYRIDIN-4-YLPIPERIDIN-4-AMINE MSI2A InSource 3.786 95.0681 [M+H-C4H9N]+ 80 1.98 20213134 0.906 1-(pyridin-4-yl)piperidin-4-amine 1-pyridin-4-ylpiperidin-4-amine 18918608 PubChem C10H15N3 BTDZSVPICJLNIN-UHFFFAOYSA-N C1CN(CCC1N)C2=CC=NC=C2 420 0.701 566 612 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 3.73
THIOBENZOIC ACID S-[(Z)-2-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-1-(2-PHOSPHONOOXYETHYL)PROP-1-ENYL] ESTER MSI2A InSource 6.596 404.1863 [M+H-HO3P]+ 40 2.537 1791820 0.964 benfotiamine thiobenzoic acid S-[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-phosphonooxyethyl)prop-1-enyl] ester 3032771 PubChem C19H23N4O6PS BTNNPSLJPBRMLZ-LGMDPLHJSA-N CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)/C 570 0.657 730 774 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids and derivatives 7
1-[4-(4-AMINO-2-METHYL-PHENYL)PIPERAZINO]ETHANONE MSI2A Regular 2.909 147.0915 [M+H-C4H9NO]+ 80 2.352 8475297 0.892 1-Acetyl-4-(4-amino-2-methylphenyl)piperazine 1-[4-(4-amino-2-methyl-phenyl)piperazino]ethanone 5311936 PubChem C13H19N3O BTQJUUVJNALKTG-UHFFFAOYSA-N CC1=C(C=CC(=C1)N)N2CCN(CC2)C(=O)C 655 0.762 850 858 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 2
(2S,3R,4E)-1,3-DIHYDROXYHEXADEC-4-EN-2-AMINIUM MSI2A Regular 4.026 272.2582 [M+H]+ 20 1.496 17502802 0.989 hexadecasphing-4-enine(1+) (2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-aminium CHEBI:71011 ChEBI C16H34NO2 BTUSGZZCQZACPT-YYZTVXDQSA-O CCCCCCCCCCCC=C[C@@H](O)[C@@H]([NH3+])CO 763 0.703 822 877 LipidBlast-Pos Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.31
3-METHOXYPROPYL(7H-PURIN-6-YL)AMINE MSI2A InSource 3.467 318.1924 [M+H-CH4O]+ 40 1.828 4308524 0.874 N-(3-Methoxypropyl)-9h-Purin-6-Amine 3-methoxypropyl(7H-purin-6-yl)amine 2155044 PubChem C9H13N5O BUGJFSHIPBSLKT-UHFFFAOYSA-N COCCCNC1=NC=NC2=C1NC=N2 749 0.758 910 928 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 3.27
16-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXY-3,5'-DIHYDROXY-3',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,6'-TETRAHYDROPYRAN]-2'-ONE MSI2A InSource 3.877 498.4158 [M+H-H2O]+ 40 2.972 358699 0.609 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one 16-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,6'-tetrahydropyran]-2'-one 45359542 PubChem C39H62O15 BVALVRBXQYLPOW-UHFFFAOYSA-N CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1=O)O 617 0.69 751 829 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 4.36
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A InSource 6.509 318.181 [M+H]+ 20 2.08 5842585 0.964 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 129367330 PubChem C17H23N3O3 BVRPESWOSNFUCJ-NZVBXONLSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N 654 0.743 745 924 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 6.72
2-(3-KETO-6-METHYL-1,4-BENZOXAZIN-4-YL)ACETIC ACID MSI2A Regular 5.515 222.0759 [M+H]+ 20 2.363 2984079 0.976 (6-Methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid 2-(3-keto-6-methyl-1,4-benzoxazin-4-yl)acetic acid 3239077 PubChem C11H11NO4 BVVMGUNQSDWSQG-UHFFFAOYSA-N CC1=CC2=C(C=C1)OCC(=O)N2CC(=O)O 451 0.662 628 885 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 4.68
PE 20:0_13:1 MSI2A Regular 3.663 704.5223 [M+H]+ 20 0.321 2143460 0.939 PE 20:0_13:1 MDLB:0382713 MS-DIAL LipidBlast C38H74NO8P BVVQTNFLWMSPJQ-NTMALXAHNA-N CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCC 475 0.665 919 953 LipidBlast-Pos 4.41
(2S)-2-[[(2S)-2-AMINO-3-(1H-INDOL-3-YL)PROPANOYL]AMINO]-4-(METHYLTHIO)BUTYRIC ACID MSI2A InSource 7.101 336.1394 [M+H]+ 20 2.504 1021248 0.801 H-Trp-Met-OH (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butyric acid 7020173 PubChem C16H21N3O3S BVZABQIRMYTKCF-JSGCOSHPSA-N CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N 732 0.748 865 943 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 7.94
METHYL (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE MSI2A Regular 1.315 357.279 [M+H-CH6O2]+ 40 3.134 19438770 0.978 Cholan-24-oic acid, 3,6-dihydroxy-, methyl ester, (3alpha,5beta,6alpha)- methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 6451460 PubChem C25H42O4 BWDRDVHYVJQWBO-QWXHOCAMSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 889 0.85 912 968 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.38
1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID MSI2A InSource 4.769 236.1277 [M+H]+ 20 0.902 9271158 0.971 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid 95489 PubChem C10H11NO2 BWKMGYQJPOAASG-UHFFFAOYSA-N C1C(NCC2=CC=CC=C21)C(=O)O 269 0.78 803 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines Tetrahydroisoquinolines 4.97
6-METHOXY-7H-PURIN-2-AMINE MSI2A Regular 4.744 331.1371 [2M+H]+ 20 0 24767322 1 6-O-methylguanine 6-methoxy-7H-purin-2-amine CHEBI:20689 ChEBI C6H7N5O BXJHWYVXLGLDMZ-UHFFFAOYSA-N COc1nc(N)nc2nc[nH]c12 535 0.652 960 960 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 4.15
L-SERYL-L-ISOLEUCINE MSI2A InSource 11.379 306.1658 [M+H]+ 20 1.011 8235050 0.945 Ser-Ile L-seryl-L-isoleucine CHEBI:90326 ChEBI C9H18N2O4 BXLYSRPHVMCOPS-ACZMJKKPSA-N N([C@H](C(O)=O)[C@@H](C)CC)C([C@@H](N)CO)=O 380 0.693 855 881 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.84
N-CYCLOHEXYL-4-(DIMETHYLAMINO)THIOBENZAMIDE MSI2A InSource 1.438 134.0792 [M+H-C7H14S]+ 80 3.013 6363113 0.888 N-Cyclohexyl-4-(dimethylamino)benzenecarbothioamide N-cyclohexyl-4-(dimethylamino)thiobenzamide 972135 PubChem C15H22N2S BYHWNLONXJIXCV-UHFFFAOYSA-N CN(C)C1=CC=C(C=C1)C(=S)NC2CCCCC2 437 0.673 624 678 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 1.32
(3E,5R,6E,8S,9E,13S,14R)-5-HYDROXY-8-METHOXY-5,9,13,14-TETRAMETHYL-1-OXACYCLOTETRADECA-3,6,9-TRIEN-2-ONE MSI2A Regular 1.072 277.1803 [M+H-CH4O]+ 20 3.314 1127093 0.497 Albocycline (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one 6440973 PubChem C18H28O4 BYWWNDLILWPPJP-REXWONOSSA-N C[C@H]1CC/C=C(/[C@H](/C=C/[C@@](/C=C/C(=O)O[C@@H]1C)(C)O)OC)C 467 0.713 627 659 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 1.13
(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID MSI2A InSource 1.324 495.333 [M+H-CH2O2]+ 20 4.743 4939446 0.793 (4As,6aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-12-keto-2,2,6a,6b,9,12a-hexamethyl-9-methylol-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 75368769 PubChem C30H46O5 BYWZDPHXZQSASO-HSGRQSRLSA-N C[C@@]12CCC3[C@]([C@H](CC(=O)[C@@]3(C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO 465 0.721 571 781 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 2.22
2-[(4-CHLOROPHENOXY)METHYL]-6-METHYL-1H-BENZIMIDAZOLE MSI2A InSource 1.822 163.0864 [M+H]+ 40 2.916 3327535 0.986 2-[(4-Chlorophenoxy)methyl]-5-methyl-1H-benzimidazole 2-[(4-chlorophenoxy)methyl]-6-methyl-1H-benzimidazole 924799 PubChem C15H13ClN2O BZWDVMGDUAJJLM-UHFFFAOYSA-N CC1=CC2=C(C=C1)N=C(N2)COC3=CC=C(C=C3)Cl 710 0.8 811 846 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.79
(3R,4R,4AR,6AR,6BS,8AR,12AR,14BR)-3-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4-CARBOXYLIC ACID MSI2A InSource 0.91 401.2667 [M+H]+ 40 3.231 399367 0.823 (3R,4R,4aR,6aR,6bS,8aR,12aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (3R,4R,4aR,6aR,6bS,8aR,12aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 132284555 PubChem C30H48O3 BZXULBWGROURAF-JPTBOUBZSA-N C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C 737 0.782 822 932 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.75
3-HEXADEC-15-EN-7-YNYL-4-HYDROXY-5-METHYL-TETRAHYDROFURAN-2-ONE MSI2A Regular 0.939 317.2472 [M+H-H2O]+ 20 4.257 5051757 0.902 3-Hexadec-15-en-7-ynyl-4-hydroxy-5-methyloxolan-2-one 3-hexadec-15-en-7-ynyl-4-hydroxy-5-methyl-tetrahydrofuran-2-one 45360108 PubChem C21H34O3 CADCSTMAPXTITJ-UHFFFAOYSA-N CC1C(C(C(=O)O1)CCCCCCC#CCCCCCCC=C)O 704 0.792 758 877 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.09
LANOSTEROL MSI2A InSource 0.911 596.5298 [M+H-H2O]+ 20 4.225 2789533 0.974 Lanosterin (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-1(10)-en-5-ol Lanosterol HMDB0001251 HMDB C30H50O CAHGCLMLTWQZNJ-BQNIITSRSA-N [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C 800 0.787 838 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.34
[4-AMINO-6-(CHLOROMETHYL)-S-TRIAZIN-2-YL]-(2,4-DIMETHYLPHENYL)AMINE MSI2A InSource 2.619 288.1169 [M+H-C2H5ClN2]+ 40 3.563 8014623 0.924 6-(Chloromethyl)-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine [4-amino-6-(chloromethyl)-s-triazin-2-yl]-(2,4-dimethylphenyl)amine 3725036 PubChem C12H14ClN5 CAWSLWCTHBFCBC-UHFFFAOYSA-N CC1=CC(=C(C=C1)NC2=NC(=NC(=N2)N)CCl)C 482 0.65 560 707 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Triazines Aminotriazines 1,3,5-triazine-2,4-diamines 1.9
1-HEXADECANOYL-2-(9Z-HEPTADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A InSource 3.751 704.5226 [M+H]+ 20 0.23 27119552 0.99 PE(16:0/17:1(9Z)) 1-hexadecanoyl-2-(9Z-heptadecenoyl)-glycero-3-phosphoethanolamine LMGP02011226 LipidMaps C38H74NO8P CBDUTJYWWDMHBN-HZVSPZAISA-N [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCC)([H])COP(OCCN)(O)=O 266 0.679 952 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.41
7-[(2R)-2-[(E,3S,4S)-3-HYDROXY-4-METHYLNON-1-EN-6-YNYL]-5-OXOPYRROLIDIN-1-YL]HEPTANOIC ACID MSI2A InSource 1.926 445.416 [M+H]+ 40 3.881 1269921 0.597 7-((R)-2-((3S,4S,E)-3-Hydroxy-4-methylnon-1-en-6-yn-1-yl)-5-oxopyrrolidin-1-yl)heptanoic acid 7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid 72706947 PubChem C21H33NO4 CBIUADIJQPJQEZ-VIDOSBHOSA-N CCC#CC[C@H](C)[C@@H](/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O)O 684 0.747 752 850 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.61
ETIOCHOLANEDIOL MSI2A InSource 0.922 383.3679 [M+H-2H2O]+ 40 2.93 9610503 0.965 Etiocholanediol (1S,2S,5R,7R,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecane-5,14-diol HMDB0000551 HMDB C19H32O2 CBMYJHIOYJEBSB-GCXXXECGSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C 960 0.913 965 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 0.97
REBOXETINE MSI2A Regular 3.557 176.1067 [M+H-C8H10O2]+ 20 1.876 5903457 0.985 reboxetine CHEBI:135342 ChEBI C19H23NO3 CBQGYUDMJHNJBX-RTBURBONSA-N [C@](OC1=C(OCC)C=CC=C1)(C2=CC=CC=C2)([C@]3(CNCCO3)[H])[H] 259 0.729 603 740 NIST17 MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 2.98
7-[2-OXIDANYLIDENE-5-(3-OXIDANYLOCTYL)PYRROLIDIN-1-YL]HEPTANOIC ACID MSI2A InSource 2.015 202.1438 [M+H-2H2O]+ 40 3.16 349093 0.893 2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid 7-[2-oxidanylidene-5-(3-oxidanyloctyl)pyrrolidin-1-yl]heptanoic acid 44269516 PubChem C19H35NO4 CBWGHEDGUILASE-UHFFFAOYSA-N CCCCCC(CCC1CCC(=O)N1CCCCCCC(=O)O)O 643 0.685 757 874 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.99
2-(5-METHYLPYRAZOL-1-YL)PROPIONIC ACID MSI2A InSource 2.575 125.1071 [M+H]+ 80 1.701 673505 0.961 2-(5-Methyl-1H-pyrazol-1-yl)propanoic acid 2-(5-methylpyrazol-1-yl)propionic acid 6485706 PubChem C7H10N2O2 CBZGESBWHSGWLK-UHFFFAOYSA-N CC1=CC=NN1C(C)C(=O)O 492 0.668 869 913 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.23
(2S,3R)-3-HYDROXY-2-(METHYLAMINO)BUTYRIC ACID MSI2A InSource 9.506 134.0596 [M+H]+ 20 1.497 854628 0.479 N-Methyl-L-threonine (2S,3R)-3-hydroxy-2-(methylamino)butyric acid 7010355 PubChem C5H11NO3 CCAIIPMIAFGKSI-DMTCNVIQSA-N C[C@H]([C@@H](C(=O)O)NC)O 713 0.773 817 868 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 10.42
12(13)-EPOME MSI2A Regular 1.057 297.2421 [M+H]+ 20 3.845 3497568 0.831 12,13-EpOME (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid 12(13)-EpOME HMDB0004702 HMDB C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N CCCCCC1OC1CC=C/CCCCCCCC(O)=O 825 0.751 840 888 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.43
GLYCYLGLYCYL-L-ALANINE MSI2A InSource 12.609 204.0977 [M+H]+ 20 1.442 5382736 0.979 Gly-Gly-Ala glycylglycyl-L-alanine CHEBI:73899 ChEBI C7H13N3O4 CCQOOWAONKGYKQ-BYPYZUCNSA-N C[C@H](NC(=O)CNC(=O)CN)C(O)=O 756 0.867 828 840 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 13.34
SINAPOYL ALDEHYDE MSI2A InSource 1.626 177.1107 [M+H-CH4O]+ 20 2.29 296368 0.793 (E)-sinapaldehyde (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal Sinapoyl aldehyde CHEBI:27949 ChEBI C11H12O4 CDICDSOGTRCHMG-ONEGZZNKSA-N [H]C(=O)C=Cc1cc(OC)c(O)c(OC)c1 319 0.665 660 817 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.53
5-[[1-(2-AMINOCARBONYLPYRROLIDIN-1-YL)-3-(1H-IMIDAZOL-5-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]AMINO]-4-AZANYL-5-OXIDANYLIDENE-PENTANOIC ACID MSI2A InSource 13.275 407.2324 [M+2H]2+ 40 2.71 298689 0.423 4-Amino-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 5-[[1-(2-aminocarbonylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-4-azanyl-5-oxidanylidene-pentanoic acid 14671596 PubChem C16H24N6O5 CDKISEMTCDQDIY-UHFFFAOYSA-N C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)O)N)C(=O)N 680 0.671 760 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 12.8
DIETHYL 2,4,6-TRIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE MSI2A InSource 2.116 319.1654 [M+H]+ 40 2.806 37707692 0.976 3,5-diethoxycarbonyl-1,4-dihydrocollidine diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate CHEBI:83605 ChEBI C14H21NO4 CDVAIHNNWWJFJW-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCC 772 0.73 839 884 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridinecarboxylic acids and derivatives 1.25
2-(DIMETHYLAMINO)ETHANESULFONIC ACID MSI2A InSource 8.036 118.086 [2M+H]+ 40 0.28 5211814 0.874 2-(Dimethylamino)ethanesulfonic acid 2-(dimethylamino)ethanesulfonic acid 237042 PubChem C4H11NO3S CFAFEJHONLMPQY-UHFFFAOYSA-N CN(C)CCS(=O)(=O)O 491 0.739 876 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 7.16
4-AMINO-N-METHYL-N-PHENYL-BENZENESULFONAMIDE MSI2A InSource 2.342 150.037 [M+H]+ 40 2.889 271489 0.504 4-Amino-N-methyl-N-phenylbenzenesulfonamide 4-amino-N-methyl-N-phenyl-benzenesulfonamide 308590 PubChem C13H14N2O2S CFXMWOQQTYMARQ-UHFFFAOYSA-N CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)N 600 0.66 682 827 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 1.76
1-(1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)BUTAN-1-ONE MSI2A Regular 2.372 174.0913 [M+H-CH4O2]+ 80 3.383 59604413 0.794 Butylone 1-(1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-one 56843046 PubChem C12H15NO3 CGKQZIULZRXRRJ-UHFFFAOYSA-N CCC(C(=O)C1=CC2=C(C=C1)OCO2)NC 650 0.678 753 826 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Butyrophenones Butyrophenones 3.33
L-TYROSYL-L-PHENYLALANINE MSI2A Regular 7.308 329.1499 [M+H]+ 20 1.545 6030569 0.693 Tyr-Phe L-tyrosyl-L-phenylalanine CHEBI:75005 ChEBI C18H20N2O4 CGWAPUBOXJWXMS-HOTGVXAUSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 484 0.694 883 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.46
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-2-PHENETHOXY-TETRAHYDROPYRAN-3-YL]OXYTETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 5.648 434.2037 [M+NH4]+ 20 2.959 4106073 0.973 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-2-phenethoxy-tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol 24121293 PubChem C19H28O10 CGZNTHDUAFIKOH-BMVMOQKNSA-N C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=CC=C3)CO)O)O)O)O)O 949 0.905 963 976 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.64
(2E,10E)-11-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-UNDECA-2,10-DIEN-1-ONE MSI2A InSource 0.939 342.2065 [M+H]+ 40 3.083 6879499 0.986 Piperchabamide B (2E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidino-undeca-2,10-dien-1-one 44453655 PubChem C23H31NO3 CHOLQJRIMZGPNC-QHKWOANTSA-N C1CCN(CC1)C(=O)/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 920 0.841 938 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 1.23
2-(2,6-DIMETHYLPHENOXY)-N-O-CUMENYL-ACETAMIDE MSI2A Regular 1.15 148.1117 [M+H-C9H10O2]+ 80 2.937 12758521 0.972 2-(2,6-Dimethylphenoxy)-N-[2-(propan-2-yl)phenyl]acetamide 2-(2,6-dimethylphenoxy)-N-o-cumenyl-acetamide 834892 PubChem C19H23NO2 CHSYLCUXRJCXFN-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)OCC(=O)NC2=CC=CC=C2C(C)C 754 0.731 812 834 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.72
N,N'-BIS(P-TOLYL)MALONAMIDE MSI2A InSource 0.985 178.1225 [M+H]+ 40 2.661 298263 0.849 p-Malonotoluidide N,N'-bis(p-tolyl)malonamide 95277 PubChem C17H18N2O2 CIGKFIJIRVGTGE-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C 685 0.702 809 884 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.55
2-[(2-ETHYL-6-METHYLPHENYL)(1-METHOXYPROPAN-2-YL)AMINO]-2-OXOETHANESULFONIC ACID MSI2A InSource 2.199 192.138 [M+H-CH4O]+ 40 2.794 595046 0.855 2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid 2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid CHEBI:83679 ChEBI C15H23NO5S CIGKZVUEZXGYSV-UHFFFAOYSA-N CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O 579 0.7 758 806 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 2.23
[(1R,5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOL MSI2A Regular 0.866 271.2419 [M+H-H2O]+ 40 3.161 539060 0.951 [(1R,5R,9S,13S)-5,9,13-Trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol [(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol 23872146 PubChem C20H32O CIGQQQTZOIDQQR-SGWMQEFOSA-N C[C@]12CCC3[C@@]4(CCC[C@@](C4CC[C@@]3(C1)C=C2)(C)CO)C 845 0.805 886 955 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 0.98
(2-{[2,3-BIS(TETRADECANOYLOXY)PROPYL PHOSPHONO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.708 678.5062 [M+H]+ 20 0.396 815099 1 DL-dimyristoylphosphatidylcholine (2-{[2,3-bis(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium DB11283 DrugBank C36H72NO8P CITHEXJVPOWHKC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC 537 0.864 953 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4.01
2-(3,5-DIMETHYLPYRAZOL-1-YL)ACETOHYDRAZIDE MSI2A InSource 5.345 211.1442 [M+H]+ 40 1.859 1934444 0.969 2-(3,5-Dimethyl-1H-pyrazol-1-yl)acetohydrazide 2-(3,5-dimethylpyrazol-1-yl)acetohydrazide 821228 PubChem C7H12N4O CIUXPFMOQYTDKY-UHFFFAOYSA-N CC1=CC(=NN1CC(=O)NN)C 403 0.652 770 833 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 4.42
1-(P-TOLYL)BUTAN-1-ONE MSI2A Regular 2.203 145.1012 [M+H-H2O]+ 40 1.742 612913 0.856 1-(p-Tolyl)butan-1-one 1-(p-tolyl)butan-1-one 77811 PubChem C11H14O CIYAESDXUTVTAL-UHFFFAOYSA-N CCCC(=O)C1=CC=C(C=C1)C 689 0.719 830 909 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.36
N-BENZYL-2,4,6-TRIMETHYL-BENZENESULFONAMIDE MSI2A InSource 2.122 362.3057 [M+H]+ 40 0.428 3299745 0.96 N-Benzyl-2,4,6-trimethylbenzenesulfonamide N-benzyl-2,4,6-trimethyl-benzenesulfonamide 749837 PubChem C16H19NO2S CIYJYQNDEGEPBQ-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC2=CC=CC=C2)C 548 0.715 974 993 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 1.4
(1,3,5-TRIMETHYLPYRAZOL-4-YL)METHANOL MSI2A InSource 2.91 225.1236 [M+H]+ 40 2.769 314365 0.99 (1,3,5-Trimethyl-1H-pyrazol-4-yl)methanol (1,3,5-trimethylpyrazol-4-yl)methanol 7172184 PubChem C7H12N2O CIZQKYSGJAQKTI-UHFFFAOYSA-N CC1=C(C(=NN1C)C)CO 642 0.658 748 867 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 1.96
AJMALINE MSI2A InSource 3.314 244.1176 [M+H]+ 40 4.226 2159444 0.53 Ajmaline (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,�.0²,�.0¹�,¹�.0¹²,¹�]nonadeca-2,4,6-triene-14,18-diol Ajmaline HMDB0015495 HMDB C20H26N2O2 CJDRUOGAGYHKKD-HEFSZTOGSA-N CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O 532 0.704 689 776 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Ajmaline-sarpagine alkaloids NA Ajmaline-sarpagine alkaloids 3.17
N-[(2S,3R,4R,5S,6R)-5-HYDROXY-6-METHYLOL-2-[(2S,3R,4S,5S,6R)-2,3,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2A Regular 13.449 546.2032 [M+H]+ 20 1.908 575563 0.956 N-[(2S,3R,4R,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-methylol-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide 191729 PubChem C20H35NO16 CJOPBLPCFAQCNO-NJGGIFKPSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O 642 0.663 811 987 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.48
5-(P-TOLYL)-1H-PYRAZOLE-4-CARBALDEHYDE MSI2A Regular 2.434 169.0758 [M+H-H2O]+ 80 1.993 1314804 0.768 3-(4-Methylphenyl)-1H-pyrazole-4-carbaldehyde 5-(p-tolyl)-1H-pyrazole-4-carbaldehyde 2760667 PubChem C11H10N2O CKEZOUSRIZFLQE-UHFFFAOYSA-N CC1=CC=C(C=C1)C2=C(C=NN2)C=O 540 0.768 814 904 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 1.47
2-METHYLPROPIONIC ACID [(Z)-4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-3-[[(Z)-2-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL-FORMYL-AMINO]-1-(2-ISOBUTYRYLOXYETHYL)PROP-1-ENYL]DISULFANYL]PENT-3-ENYL] ESTER MSI2A InSource 3.676 267.1271 [M+H]+ 40 3.096 34279235 0.605 Bisibutiamine 2-methylpropionic acid [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-isobutyryloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] ester 20055424 PubChem C32H46N8O6S2 CKHJPWQVLKHBIH-ZDSKVHJSSA-N CC1=NC=C(C(=N1)N)CN(/C(=C(SS/C(=C(N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O 608 0.678 731 789 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 4.21
L-THREONYL-L-VALINE MSI2A InSource 10.859 320.1816 [M+H]+ 20 1.097 10889017 0.954 Thr-Val L-threonyl-L-valine CHEBI:90328 ChEBI C9H18N2O4 CKHWEVXPLJBEOZ-VQVTYTSYSA-N C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)C(C)C 548 0.712 828 860 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 11.29
N-(5-AMINO-2-METHYL-PHENYL)-4-METHYL-BENZAMIDE MSI2A InSource 1.273 152.0703 [M+H-C8H7N]+ 40 2.089 781911 0.755 N-(5-Amino-2-methylphenyl)-4-methylbenzamide N-(5-amino-2-methyl-phenyl)-4-methyl-benzamide 16481152 PubChem C15H16N2O CLFFDGVUHIXZJR-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)N)C 699 0.701 857 889 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 1.77
5-ALPHA-DIHYDROTESTOSTERONE GLUCURONIDE MSI2A InSource 4.068 314.2324 [M+Na]+ 40 2.913 28460035 0.935 5-alpha-Dihydrotestosterone glucuronide (2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid HMDB0006203 HMDB C25H38O8 CLQMBSSRTBUNDV-CPKOJWPQSA-N [H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C 834 0.834 869 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.76
4-HYDROXY-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-4,5,5-TRIMETHYL-OXAZOLIDIN-2-ONE MSI2A InSource 1.984 204.1128 [M+H-H2O]+ 40 1.727 6527498 0.95 4-Hydroxy-3-[2-(1H-imidazol-5-yl)ethyl]-4,5,5-trimethyl-1,3-oxazolidin-2-one 4-hydroxy-3-[2-(1H-imidazol-5-yl)ethyl]-4,5,5-trimethyl-oxazolidin-2-one 5296226 PubChem C11H17N3O3 CMOXPFWUMOGDSY-UHFFFAOYSA-N CC1(C(N(C(=O)O1)CCC2=CN=CN2)(C)O)C 421 0.738 771 813 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 2.05
1-(4-ACETAMIDOPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A InSource 4.16 296.1394 [2M+H]+ 40 2.311 2212249 0.76 1-[4-(Acetylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid 1-(4-acetamidophenyl)-5-keto-pyrrolidine-3-carboxylic acid 3153801 PubChem C13H14N2O4 CMQAUGMSLZEXFP-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O 582 0.662 769 816 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 4.18
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE MSI2A InSource 7.504 144.1015 [M+H]+ 80 1.461 55462510 0.962 1,1-Dimethylpyrrolidinium-2-carboxylate 1,1-dimethylpyrrolidin-1-ium-2-carboxylate 554 PubChem C7H13NO2 CMUNUTVVOOHQPW-UHFFFAOYSA-N C[N+]1(CCCC1C(=O)[O-])C 903 0.811 982 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 6.83
N-(2-KETO-2-PIPERIDINO-ETHYL)BENZENESULFONAMIDE MSI2A InSource 1.074 130.1588 [M+H]+ 40 2.268 111322 0.83 N-[2-Oxo-2-(1-piperidinyl)ethyl]benzenesulfonamide N-(2-keto-2-piperidino-ethyl)benzenesulfonamide 900316 PubChem C13H18N2O3S CMVGVCQUFHNVDG-UHFFFAOYSA-N C1CCN(CC1)C(=O)CNS(=O)(=O)C2=CC=CC=C2 606 0.675 801 932 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.07
NAPROXEN MSI2A InSource 1.061 294.1353 [M+H]+ 20 1.317 16393551 0.98 Naproxen (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid Naproxen HMDB0001923 HMDB C14H14O3 CMWTZPSULFXXJA-VIFPVBQESA-N COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O 229 0.752 717 999 MONA Organic compounds Benzenoids Naphthalenes NA Naphthalenes 1.35
4-(3-HEXYL-2,5-DIKETO-4-METHYL-3-PYRROLIN-1-YL)BUTYRAMIDE MSI2A InSource 1.654 182.081 [M+H]+ 40 3.22 518718 0.639 4-(3-Hexyl-4-methyl-2,5-dioxopyrrol-1-yl)butanamide 4-(3-hexyl-2,5-diketo-4-methyl-3-pyrrolin-1-yl)butyramide 124874078 PubChem C15H24N2O3 CMXRSAXAGMHIDE-UHFFFAOYSA-N CCCCCCC1=C(C(=O)N(C1=O)CCCC(=O)N)C 707 0.783 780 870 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Maleimides 2
L-ISOLEUCYL-L-GLUTAMINE MSI2A InSource 10.962 260.1601 [M+H]+ 20 1.791 89081678 0.943 Ile-Gln L-isoleucyl-L-glutamine CHEBI:74065 ChEBI C11H21N3O4 CNPNWGHRMBQHBZ-ZKWXMUAHSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O 869 0.827 905 946 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.69
3-(9H-PYRIDO[3,4-B]INDOL-1-YL)PROPANOIC ACID MSI2A InSource 2.515 275.1177 [M+H-C2H4O2]+ 40 2.236 2677669 0.976 3-(9H-Pyrido[3,4-b]indol-1-yl)propanoic acid 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid 5375436 PubChem C14H12N2O2 CNUHEVWYPKFJHH-UHFFFAOYSA-N C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O 833 0.819 890 950 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 2.1
COPROCHOLIC ACID MSI2A InSource 1.687 468.3683 [M+NH4]+ 20 0.857 11001391 0.975 Coprocholic acid (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid Coprocholic acid HMDB0000601 HMDB C27H46O5 CNWPIIOQKZNXBB-VCVMUKOKSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(O)=O 803 0.856 964 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 2.4
6-HYDROXY-8-[(1R)-1-HYDROXY-2-{[1-(4-METHOXYPHENYL)-2-METHYLPROPAN-2-YL]AMINO}ETHYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE MSI2A Regular 3.886 207.0763 [M+H-C11H16O2]+ 40 1.918 2004400 0.95 Olodaterol 6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one DB09080 DrugBank C21H26N2O5 COUYJEVMBVSIHV-SFHVURJKSA-N COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1 574 0.701 790 824 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 4.15
(3AS,5AS,9BR)-5A,9-DIMETHYL-3-METHYLENE-3A,4,6,7,8,9B-HEXAHYDROBENZO[G]BENZOFURAN-2,5-QUINONE MSI2A Regular 1.01 159.1167 [M+H-C3H4O3]+ 40 2.827 333180 0.944 (3As,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione (3aS,5aS,9bR)-5a,9-dimethyl-3-methylene-3a,4,6,7,8,9b-hexahydrobenzo[g]benzofuran-2,5-quinone 13855800 PubChem C15H18O3 CPHPAWJXZHHPEN-PSOPSSQASA-N CC1=C2[C@H]3[C@@H](CC(=O)[C@]2(CCC1)C)C(=C)C(=O)O3 832 0.788 878 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 1.28
L-ALPHA-ASPARTYL-L-VALINE MSI2A InSource 12.163 233.1127 [M+H]+ 20 2.5 2482891 0.986 Asp-Val L-alpha-aspartyl-L-valine CHEBI:73832 ChEBI C9H16N2O5 CPMKYMGGYUFOHS-FSPLSTOPSA-N CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 961 0.905 962 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.61
7,8-DIMETHOXY-1,3-DIHYDRO-3-BENZAZEPIN-2-ONE MSI2A Regular 1.857 220.0965 [M+H]+ 40 3.906 3301277 0.914 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one CHEBI:109655 ChEBI C12H13NO3 CPNZASIAJKSBBH-UHFFFAOYSA-N COC1=C(C=C2C=CNC(=O)CC2=C1)OC 581 0.682 702 821 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines NA Benzazepines 2.13
4-[6-(4-HYDROXYPHENYL)-1,2,4,5-TETRAZIN-3-YL]PHENOL MSI2A InSource 1.563 204.0879 [M+H]+ 40 2.426 498243 0.859 Phenol, 4,4'-(1,2,4,5-tetrazine-3,6-diyl)bis- 4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol 300451 PubChem C14H10N4O2 CPOMHYIJGJUENL-UHFFFAOYSA-N C1=CC(=CC=C1C2=NN=C(N=N2)C3=CC=C(C=C3)O)O 595 0.652 781 892 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2.05
2-[2-(4-HYDROXYPHENYL)ACETAMIDO]ACETIC ACID MSI2A InSource 8.688 194.1175 [M+H]+ 40 2.425 648636 0.932 Hydroxyphenylacetylglycine 2-[2-(4-hydroxyphenyl)acetamido]acetic acid HMDB0000735 HMDB C10H11NO4 CPPDWYIPKSSNNM-UHFFFAOYSA-N OC(=O)CNC(=O)CC1=CC=C(O)C=C1 781 0.675 880 964 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 7.94
2-(4-PHENYLPIPERAZINE-1-CARBONYL)BENZOIC ACID MSI2A InSource 2.159 192.1382 [M+H-C8H4O3]+ 40 2.415 8211041 0.821 2-(4-Phenylpiperazine-1-carbonyl)benzoic acid 2-(4-phenylpiperazine-1-carbonyl)benzoic acid 710257 PubChem C18H18N2O3 CQJNRWLTKIHAMK-UHFFFAOYSA-N C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC=CC=C3C(=O)O 742 0.688 801 850 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 1.92
N-[(2S,3R)-1,3-DIHYDROXYOCTADECAN-2-YL]ACETAMIDE MSI2A InSource 2.687 284.2948 [M+H]+ 40 2.862 307812 0.854 N-acetylsphinganine N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide CHEBI:64913 ChEBI C20H41NO3 CRJGESKKUOMBCT-VQTJNVASSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O 715 0.673 798 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 2.27
(E,2S,3R)-2-(OCTYLAMINO)OCTADEC-4-ENE-1,3-DIOL MSI2A InSource 2.694 300.2899 [M+H]+ 40 3.279 2257065 0.988 N-Octylsphingosine (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol 16759361 PubChem C26H53NO2 CSRGRGSMEUKQSD-XQAXIDAFSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NCCCCCCCC)O 666 0.657 722 886 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.52
2-CHLORO-1-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE MSI2A Regular 2.074 134.0962 [M+H-C2HClO]+ 40 2.962 6419854 0.775 2-Chloro-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone 2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 240137 PubChem C11H12ClNO CTCLPENRFAHENT-UHFFFAOYSA-N C1CC2=CC=CC=C2N(C1)C(=O)CCl 706 0.742 796 854 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Hydroquinolines Hydroquinolines 1.74
OXIRAN-2-YLMETHANOL MSI2A InSource 5.064 241.128 [2M+H]+ 20 2.286 17908578 0.882 glycidol oxiran-2-ylmethanol CHEBI:30966 ChEBI C3H6O2 CTKINSOISVBQLD-UHFFFAOYSA-N [H]C1(CO)CO1 314 0.744 710 878 NIST17 MSMS Organic compounds Organoheterocyclic compounds Epoxides NA Epoxides 4.36
(5BETA,11BETA)-11,21-DIHYDROXYPREGNANE-3,20-DIONE MSI2A InSource 1.727 441.2854 [M+H-H2O]+ 40 3.809 1718146 0.598 5beta-dihydrocorticosterone (5beta,11beta)-11,21-dihydroxypregnane-3,20-dione CHEBI:86381 ChEBI C21H32O4 CTTOFMJLOGMZRN-BBWLNIHDSA-N C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO 895 0.866 914 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 1.49
3-(5-CARBETHOXY-2,4-DIMETHYL-1H-PYRROL-3-YL)PROPIONIC ACID MSI2A InSource 2.524 178.1224 [M+H]+ 40 3.295 11896992 0.713 4-(2-Carboxy-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester 3-(5-carbethoxy-2,4-dimethyl-1H-pyrrol-3-yl)propionic acid 142205 PubChem C12H17NO4 CUMYMXCUGHBKLV-UHFFFAOYSA-N CCOC(=O)C1=C(C(=C(N1)C)CCC(=O)O)C 726 0.752 754 836 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids and derivatives 1.87
3-CYCLOHEXYL-1-O-PHENETYL-ISOTHIOUREA MSI2A InSource 3.619 170.081 [M+H-C7H11NS]+ 40 1.908 23573501 0.879 N'-cyclohexyl-N-(2-ethoxyphenyl)carbamimidothioic acid 3-cyclohexyl-1-o-phenetyl-isothiourea 307357 PubChem C15H22N2OS CUUDOECMUOESMY-UHFFFAOYSA-N CCOC1=CC=CC=C1NC(=NC2CCCCC2)S 708 0.678 877 953 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 3.28
1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA MSI2A InSource 3.073 211.1438 [M+H-C6H13N]+ 40 1.097 13937403 0.931 1-Cyclohexyl-3-[2-(1H-imidazol-4-yl)ethyl]urea 1-cyclohexyl-3-[2-(1H-imidazol-5-yl)ethyl]urea 4122412 PubChem C12H20N4O CUUHSHWXWNKYDP-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCC2=CN=CN2 577 0.825 914 966 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazoles 2.37
12-KETODEOXYCHOLIC ACID MSI2A InSource 1.231 798.5873 [M+H]+ 20 1.073 163345807 0.983 12-Ketodeoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid 12-Ketodeoxycholic acid HMDB0000328 HMDB C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O 446 0.975 630 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 1.56
N(1),N(1),N(2),N(2)-TETRAKIS[(PYRIDIN-2-YL)METHYL]ETHANE-1,2-DIAMINE MSI2A InSource 4.807 165.102 [M+H]+ 40 2.6 4626328 0.957 N,N,N',N'-tetrakis(2-pyridylmethyl)ethylenediamine N(1),N(1),N(2),N(2)-tetrakis[(pyridin-2-yl)methyl]ethane-1,2-diamine CHEBI:88217 ChEBI C26H28N6 CVRXLMUYFMERMJ-UHFFFAOYSA-N C(CN(CC1=NC=CC=C1)CC2=NC=CC=C2)N(CC3=NC=CC=C3)CC4=NC=CC=C4 728 0.683 723 764 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives 2-pyridylmethylamines 2-pyridylmethylamines 5.13
7-(N'-CYCLOPENTYLIDENEHYDRAZINO)-7-KETO-ENANTHIC ACID MSI2A InSource 2.028 179.1541 [M+H-2H2O]+ 40 3.34 7635640 0.958 IDE 2 7-(N'-cyclopentylidenehydrazino)-7-keto-enanthic acid 23836158 PubChem C12H20N2O3 CVYPYYPTFNVREL-UHFFFAOYSA-N C1CCC(=NNC(=O)CCCCCC(=O)O)C1 597 0.667 699 751 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.8
(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID MSI2A InSource 4.135 412.285 [M+H-H2O]+ 40 3.83 1387231 0.928 Tenuigenin (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid 12442762 PubChem C30H45ClO6 CWHJIJJSDGEHNS-MYLFLSLOSA-N C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C 913 0.889 925 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 12-alpha-hydroxysteroids 3.45
PENTYLENETETRAZOLE MSI2A InSource 2.887 151.0612 [M+H]+ 80 2.251 1623305 0.443 pentetrazol 6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine Pentylenetetrazole CHEBI:34910 ChEBI C6H10N4 CWRVKFFCRWGWCS-UHFFFAOYSA-N C1CCc2nnnn2CC1 286 0.709 463 844 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepines NA Azepines 3.06
CAR(8:0) MSI2A Regular 3.805 288.2169 [M+H]+ 40 0.969 6811441 0.933 L-Octanoylcarnitine (3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(8:0) HMDB0000791 HMDB C15H29NO4 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 589 0.778 944 986 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.65
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-TRIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 0.862 618.517 [M+H-H2O]+ 40 3.124 305095 0.583 1a-Methyl-5a-androstan-3a,17b-diol (1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 70359490 PubChem C20H34O2 CYBREHOEFDYISP-MBYHYQHRSA-N C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C)O 716 0.661 779 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1
2-[2-[13-ACETAMIDO-10,12-DIHYDROXY-3-METHYL-1-(2-METHYLHEXANOYL)TETRADECOXY]-2-KETO-ETHYL]SUCCINIC ACID MSI2A InSource 3.917 356.2435 [M+H-2H2O]+ 40 3.257 581887 0.816 2-[2-(19-Acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid 2-[2-[13-acetamido-10,12-dihydroxy-3-methyl-1-(2-methylhexanoyl)tetradecoxy]-2-keto-ethyl]succinic acid 45359279 PubChem C30H53NO10 CYKDMNNWBMLNSF-UHFFFAOYSA-N CCCCC(C)C(=O)C(CC(C)CCCCCCC(CC(C(C)NC(=O)C)O)O)OC(=O)CC(CC(=O)O)C(=O)O 540 0.694 737 804 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 4.49
2-HYDROXY-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE MSI2A InSource 0.964 377.2672 [M+H-H2O]+ 20 4.2 1004310 0.427 Tetrahydrodeoxycorticosterone 2-hydroxy-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 9974162 PubChem C21H34O3 CYKYBWRSLLXBOW-DATPGIFZSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O 487 0.67 625 842 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 1.4
ABRINE MSI2A InSource 6.491 219.1125 [M+H]+ 20 1.572 8898081 0.998 ABRINE 160511 PubChem C12H14N2O2 CZCIKBSVHDNIDH-NSHDSACASA-N CNC(CC1=CNC2=CC=CC=C21)C(=O)O 986 0.946 990 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 6.4
1-PYRIDIN-2-YLPIPERIDIN-4-AMINE MSI2A InSource 3.191 149.1073 [M+H-NH3]+ 80 2.539 261672 0.763 1-(Pyridin-2-yl)piperidin-4-amine 1-pyridin-2-ylpiperidin-4-amine 10197934 PubChem C10H15N3 CZINLSYKXBADTA-UHFFFAOYSA-N C1CN(CCC1N)C2=CC=CC=N2 686 0.661 858 922 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 3.32
(2-AMINOETHOXY)[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(HEXADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 3.875 690.5068 [M+H]+ 20 0.273 601833 0.918 PE(16:0/16:1(9Z)) (2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid HMDB0008924 HMDB C37H72NO8P CZOSTDZGCCEZTJ-WMHOIYFHSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCC 234 0.708 941 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.41
(1R,3'S,4S,6R,7R,11Z)-7-HYDROXY-3',6,7,14-TETRAMETHYL-3H,8H,17H-SPIRO[2,9-DIOXA-14-AZABICYCLO[9.5.1]HEPTADEC-11-ENE-4,2'-OXIRANE]-3,8,17-TRIONE MSI2A InSource 4.846 343.1656 [M+H-H2O]+ 40 2.763 1193806 0.915 otosenine (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-3H,8H,17H-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione CHEBI:136467 ChEBI C19H27NO7 CZQLULNMKQAIQL-GZSSMBGUSA-N [C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@]([C@@H](C2)C)(C)O)=O)=O)=O 444 0.664 633 662 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives NA Azaspirodecane derivatives 3.98
(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE MSI2A Regular 2.413 197.1072 [M+H-C7H13ON]+ 80 2.169 35703431 0.981 LAMPA (6aR,9R)-N,7-dimethyl-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide 13932543 PubChem C20H25N3O CZRJGQXHVRNZRZ-RDTXWAMCSA-N CCCN(C)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C 525 0.736 768 790 NIST17 MSMS Organic compounds Alkaloids and derivatives Ergoline and derivatives Lysergic acids and derivatives Lysergic acids and derivatives 2.97
DGDG O-22:6_2:0 MSI2A InSource 3.428 484.3631 [M+NH4]+ 20 0.942 261827075 0.973 DGDG O-22:6_2:0 MDLB:0204707 MS-DIAL LipidBlast C39H62O14 DANDZYSHYAFYNQ-JDPCYWKWNA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(C)=O 280 0.66 785 808 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiradylglycerols 3.85
(Z)-3-(3,4-DIMETHOXYPHENYL)-2-(3-PYRIDYL)ACRYLONITRILE MSI2A InSource 2.24 325.0824 [M+H-CH4]+ 40 3.535 20959222 0.91 RG-13022 (Z)-3-(3,4-dimethoxyphenyl)-2-(3-pyridyl)acrylonitrile 5468216 PubChem C16H14N2O2 DBGZNJVTHYFQJI-RIYZIHGNSA-N COC1=C(C=C(C=C1)/C=C(C#N)/C2=CN=CC=C2)OC 705 0.72 765 864 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 1.59
1-OXAZOLO[4,5-B]PYRIDIN-2-YLOCTADEC-9-YN-1-ONE MSI2A InSource 1.125 333.181 [M+H-H2O]+ 40 4.504 14767625 0.594 1-oxazolo[4,5-b]pyridin-2-yl-9-octadecyn-1-one 1-oxazolo[4,5-b]pyridin-2-yloctadec-9-yn-1-one 9977214 PubChem C24H34N2O2 DBMKKVSGBYKSFI-UHFFFAOYSA-N CCCCCCCCC#CCCCCCCCC(=O)C1=NC2=C(O1)C=CC=N2 353 0.663 502 644 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxazolopyridines NA Oxazolopyridines 1.79
(Z)-2-METHYL-2-BUTENOIC ACID [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-HEXAHYDROXY-6,10,19-TRIMETHYL-24-OXA-4-AZAHEPTACYCLO[12.12.0.02,11.04,9.015,25.018,23.019,25]HEXACOSAN-22-YL] ESTER MSI2A InSource 5.12 272.0913 [M+H]+ 40 4.144 4598768 0.735 veratrine (Z)-2-methyl-2-butenoic acid [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] ester 5380394 PubChem C32H49NO9 DBUCFOVFALNEOO-HWBIYQLFSA-N C/C=C(/C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C 600 0.76 701 806 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids 5.09
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID MSI2A InSource 5.231 296.1048 [M+H]+ 40 2.043 3980234 0.979 clopidogrel carboxylic acid (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid CHEBI:83504 ChEBI C15H14ClNO2S DCASRSISIKYPDD-UHFFFAOYSA-N OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl 949 0.839 960 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 5.54
6-ETHOXY-2,2,4-TRIMETHYL-1,2-DIHYDROQUINOLINE MSI2A InSource 0.91 218.1538 [M+H]+ 40 3.514 1424371 0.891 Ethoxyquin 6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline HMDB0039531 HMDB C14H19NO DECIPOUIJURFOJ-UHFFFAOYSA-N CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 945 0.929 958 972 MONA Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.57
ALA-ALA MSI2A Regular 11.41 161.0917 [M+H]+ 20 1.085 380108 0.979 L-alanyl-L-alanine L-alanyl-L-alanine Ala-Ala CHEBI:72816 ChEBI C6H12N2O3 DEFJQIDDEAULHB-IMJSIDKUSA-N C[C@H](N)C(=O)N[C@@H](C)C(O)=O 545 0.769 931 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.38
1-(11Z-EICOSENOYL)-2-(9Z,12Z-HEPTADECADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.415 798.6033 [M+H]+ 20 0.863 1115082 0.861 PC(20:1(11Z)/17:2(9Z,12Z)) 1-(11Z-eicosenoyl)-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphocholine LMGP01011815 LipidMaps C45H84NO8P DELMUHGUPQXBCF-KHMLVTDTSA-N [C@](COC(=O)CCCCCCCCC/C=CCCCCCCCC)(OC(=O)CCCCCCC/C=CC/C=CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 330 0.663 869 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.91
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE MSI2A InSource 1.96 154.086 [M+H-CH2O]+ 40 1.804 991961 0.89 gentianine 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one CHEBI:28981 ChEBI C10H9NO2 DFNZYFAJQPLJFI-UHFFFAOYSA-N C=Cc1cncc2C(=O)OCCc12 828 0.796 899 899 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyranopyridines NA Pyranopyridines 1.67
5-HYDROXYPIPERIDINE-1,3-DICARBOXYLIC ACID O1-TERT-BUTYL ESTER O3-METHYL ESTER MSI2A InSource 2.276 142.0861 [M+H-C4H8]+ 40 2.993 303479 0.68 Methyl 1-Boc-5-Hydroxypiperidine-3-carboxylate 5-hydroxypiperidine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester 45790959 PubChem C12H21NO5 DFZMPKMSTNKZKL-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CC(CC(C1)O)C(=O)OC 541 0.703 705 812 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.64
5-(2,5-DIKETOTETRAHYDROFURAN-3-YL)-7-METHYL-3A,4,5,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONE MSI2A Regular 1.255 191.0701 [M+H-C2H2O3]+ 80 2.564 3523693 0.824 5-(2,5-Dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic Anhydride 5-(2,5-diketotetrahydrofuran-3-yl)-7-methyl-3a,4,5,7a-tetrahydroisobenzofuran-1,3-quinone 175380 PubChem C13H12O6 DGQOZCNCJKEVOA-UHFFFAOYSA-N CC1=CC(CC2C1C(=O)OC2=O)C3CC(=O)OC3=O 737 0.755 852 907 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Tetracarboxylic acids and derivatives 1.82
5-AMINO-1,3,6-TRIMETHYL-BENZIMIDAZOL-2-ONE MSI2A InSource 1.524 209.092 [M+H]+ 40 3.291 3404905 0.821 5-Amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one 5-amino-1,3,6-trimethyl-benzimidazol-2-one 6486007 PubChem C10H13N3O DHPXTEFKFUCWDK-UHFFFAOYSA-N CC1=CC2=C(C=C1N)N(C(=O)N2C)C 662 0.707 747 825 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 2.45
2,6-DIAMINO-N-[2-[(2-AMINO-2-KETO-ETHYL)AMINO]-1-(1H-IMIDAZOL-5-YLMETHYL)-2-KETO-ETHYL]HEXANAMIDE MSI2A InSource 11.638 354.2137 [M+H]+ 40 2.899 567495 0.431 AC1MO0N4 2,6-diamino-N-[2-[(2-amino-2-keto-ethyl)amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]hexanamide 3336368 PubChem C14H25N7O3 DIBAKBGYJUCGDL-UHFFFAOYSA-N C1=C(NC=N1)CC(C(=O)NCC(=O)N)NC(=O)C(CCCCN)N 719 0.704 816 942 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 12.63
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER MSI2A InSource 4.382 121.0646 [M+H-C4H11N]+ 40 1.846 8173818 0.984 Tert-Butyl L-tyrosinate (2S)-2-amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester 6950582 PubChem C13H19NO3 DIGHFXIWRPMGSA-NSHDSACASA-N CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N 927 0.861 950 954 NIST20 HighRes MSMS 4.41
ECHINULIN MSI2A InSource 2.032 460.3216 [M+H-C4H8]+ 40 3.46 1390145 0.85 Echinulin CHEBI:68193 ChEBI C29H39N3O2 DIKMWTRJIZQJMY-NTKDMRAZSA-N C[C@H]1NC(=O)[C@@H](Cc2c([nH]c3c(CC=C(C)C)cc(CC=C(C)C)cc23)C(C)(C)C=C)NC1=O 566 0.706 747 815 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 2.31
2-HYDROXYESTRADIOL MSI2A InSource 1.114 330.2067 [M+H]+ 40 3.06 2702703 0.905 2-Hydroxyestradiol (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-2(7),3,5-triene-4,5,14-triol 2-hydroxyestradiol HMDB0000338 HMDB C18H24O3 DILDHNKDVHLEQB-XSSYPUMDSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 766 0.715 854 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 1.5
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE MSI2A Regular 2.938 183.0916 [M+H-C5H9N]+ 80 2.201 55649356 0.72 9H-Pyrido(3,4-b)indole, 1-methyl-4-(1-methyl-2-pyrrolidinyl)-, (S)- 1-methyl-4-(1-methylpyrrolidin-2-yl)-9H-beta-carboline 5748597 PubChem C17H19N3 DIZAFWUMCZPYGF-UHFFFAOYSA-N CC1=NC=C(C2=C1NC3=CC=CC=C32)C4CCCN4C 534 0.71 796 867 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids Harmala alkaloids 3.18
1-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YL)ACETONE MSI2A InSource 1.465 155.0813 [M+H]+ 40 3.006 12201272 0.974 1-(4-Bromo-3,5-dimethyl-1h-pyrazol-1-yl)acetone 1-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetone 3400036 PubChem C8H11BrN2O DJBKJULCIPAZCS-UHFFFAOYSA-N CC1=C(C(=NN1CC(=O)C)C)Br 713 0.739 770 881 NIST20 HighRes MSMS Organic compounds Organohalogen compounds Aryl halides Aryl bromides Aryl bromides 1.58
4-KETO-5,8-DIMETHYL-1H-QUINOLINE-3-CARBOXYLIC ACID MSI2A Regular 1.977 218.081 [M+H]+ 40 3.858 1114297 0.786 5,8-Dimethyl-4-hydroxyquinoline-3-carboxylic acid 4-keto-5,8-dimethyl-1H-quinoline-3-carboxylic acid 2728219 PubChem C12H11NO3 DJOCEZXDNSFDGF-UHFFFAOYSA-N CC1=C2C(=C(C=C1)C)NC=C(C2=O)C(=O)O 720 0.692 780 890 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 1.91
(5S)-5-(1-HYDROXY-1-METHYL-ETHYL)-2-METHYL-CYCLOHEX-2-EN-1-ONE MSI2A InSource 1.017 349.2738 [M+H-H2O]+ 40 2.956 931535 0.975 (S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one (5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-cyclohex-2-en-1-one 12736466 PubChem C10H16O2 DJOOMNLGIUGRKD-QMMMGPOBSA-N CC1=CC[C@@H](CC1=O)C(C)(C)O 600 0.664 718 878 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 1.12
N-[2-[3-ACETAMIDO-1-(1,2-DIHYDROXYETHYL)-2-HYDROXY-4-KETO-BUTOXY]-5-[3,5-DIHYDROXY-4-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-6-[(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2A InSource 11.79 590.3115 [M+H-H2O]+ 20 2.763 643280 0.657 MAN-3 Glycan N-[2-[3-acetamido-1-(1,2-dihydroxyethyl)-2-hydroxy-4-keto-butoxy]-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-3-yl]acetamide 4582185 PubChem C34H58N2O26 DJUIFTOHRFYXSA-UHFFFAOYSA-N CC(=O)NC1C(C(C(OC1OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O 724 0.686 796 961 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.01
BETA-MURICHOLIC ACID MSI2A Regular 2.591 355.2637 [M+H-3H2O]+ 40 3.298 590317 0.85 3a,6b,7b-Trihydroxy-5b-cholanoic acid (4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Beta-muricholic acid HMDB0000415 HMDB C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C 766 0.83 864 908 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 2.64
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL MSI2A Regular 12.078 360.1504 [M+NH4]+ 20 2.384 621390 0.868 Polymaltose (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal 181526 PubChem C12H22O11 DKXNBNKWCZZMJT-WUJBLJFYSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O 841 0.821 881 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.31
BETA-GENTIOBIOSE MSI2A Regular 11.911 325.1128 [M+H-H2O]+ 20 1.93 18000604 0.981 beta-D-Glcp-(1->6)-beta-D-Glcp beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranose Beta-gentiobiose CHEBI:71422 ChEBI C12H22O11 DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 864 0.742 888 962 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 11.64
METHYL (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE MSI2A InSource 2.324 354.2793 [M+H-3H2O]+ 20 3.213 3855882 0.87 Methyl cholate methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 10960835 PubChem C25H42O5 DLYVTEULDNMQAR-SRNOMOOLSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 660 0.687 816 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 1.84
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID MSI2A InSource 1.932 277.216 [M+H-3H2O]+ 20 3.652 2002772 0.909 MEGxp0_001061 (Z)-9,12,13-trihydroxyoctadec-15-enoic acid 24066906 PubChem C18H34O5 DNWUYCUUEGGVPR-CLTKARDFSA-N CC/C=CCC(C(CCC(CCCCCCCC(=O)O)O)O)O 895 0.931 912 958 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 2.67
METHYL-(4-PIPERIDYL)-(TETRAHYDROFURFURYL)AMINE MSI2A InSource 3.75 98.0962 [M+H-C5H9N]+ 40 2.759 499017 0.981 N-methyl-N-(tetrahydrofuran-2-ylmethyl)piperidin-4-amine methyl-(4-piperidyl)-(tetrahydrofurfuryl)amine 25219599 PubChem C11H22N2O DOBMVARRMXTNME-UHFFFAOYSA-N CN(CC1CCCO1)C2CCNCC2 674 0.754 825 916 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.12
4,9A-DIMETHYL-6,7-DIMETHYLOL-2,7,8,9-TETRAHYDRO-1H-BENZOCYCLOHEPTEN-3-ONE MSI2A Regular 0.956 251.1633 [M+H]+ 20 4.012 1356310 0.837 6,7-Bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one 4,9a-dimethyl-6,7-dimethylol-2,7,8,9-tetrahydro-1H-benzocyclohepten-3-one 45359408 PubChem C15H22O3 DPBOXKYWJVXMAW-UHFFFAOYSA-N CC1=C2C=C(C(CCC2(CCC1=O)C)CO)CO 724 0.752 768 861 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.12
(5S,7S)-10,10-DIMETHYL-3LAMBDA6-THIA-4-AZATRICYCLO[5.2.1.01,5]DECANE 3,3-DIOXIDE MSI2A InSource 1.16 165.112 [M+H]+ 40 2.771 99712 0.457 (5S,7S)-10,10-Dimethyl-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (5S,7S)-10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide 132274328 PubChem C10H17NO2S DPJYJNYYDJOJNO-JIBHNJPVSA-N CC1([C@H]2CCC13CS(=O)(=O)N[C@H]3C2)C 676 0.713 798 915 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 1.63
L-ISOLEUCYL-L-THREONINE MSI2A InSource 9.297 233.1498 [M+H]+ 20 0.441 34453099 0.977 Ile-Thr L-isoleucyl-L-threonine CHEBI:141441 ChEBI C10H20N2O4 DRCKHKZYDLJYFQ-YWIQKCBGSA-N N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC 425 0.934 977 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.87
N-(2-NITROPHENYL)-2-PHENYL-ACETAMIDE MSI2A Regular 1.588 139.0498 [M+H-C8H6O]+ 20 0.264 31694907 0.956 N-(2-Nitrophenyl)-2-phenylacetamide N-(2-nitrophenyl)-2-phenyl-acetamide 3141102 PubChem C14H12N2O3 DRHZHHXNOKNSMS-UHFFFAOYSA-N C1=CC=C(C=C1)CC(=O)NC2=CC=CC=C2[N+](=O)[O-] 526 0.819 954 993 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 1.67
3-(1-HYDROXY-5-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2A InSource 1.114 195.1207 [M+H-2H2O-H2O]+ 20 3.315 839319 0.603 MCULE-6532932932 3-(1-hydroxy-5-methyl-hexyl)-5-methylol-tetrahydrofuran-2-one 57509302 PubChem C12H22O4 DRHZNTAKNLCGTI-UHFFFAOYSA-N CC(C)CCCC(C1CC(OC1=O)CO)O 591 0.686 643 844 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.44
L-THREONYL-L-THREONINE MSI2A Regular 12.354 221.1122 [M+H]+ 20 2.056 372214 0.928 Thr-Thr L-threonyl-L-threonine CHEBI:73665 ChEBI C8H16N2O5 DSGIVWSDDRDJIO-ZXXMMSQZSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 886 0.825 944 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.89
5-BUTYL-2-(ETHYLAMINO)-6-METHYLPYRIMIDIN-4-YL DIMETHYLSULFAMATE MSI2A InSource 2.116 225.123 [M+H-O3S]+ 40 3.484 1001349 0.705 bupirimate 5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl dimethylsulfamate CHEBI:81952 ChEBI C13H24N4O3S DSKJPMWIHSOYEA-UHFFFAOYSA-N CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C 504 0.793 714 842 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aminopyrimidines and derivatives 1.49
(2-AMINOETHOXY)[(2R)-3-[(9Z)-HEXADEC-9-ENOYLOXY]-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2A Regular 5.843 452.2776 [M+H]+ 20 0.067 3171149 1 LysoPE(16:1(9Z)/0:0) (2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy]phosphinic acid HMDB0011504 HMDB C21H42NO7P DSOWUEHXZJUNID-WHXUGTBJSA-N [H][C@@](O)(COC(=O)CCCCCCCC=C/CCCCCC)COP(O)(=O)OCCN 603 0.767 990 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.23
TRIMETHYL(2-{[(2R)-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.589 772.6198 [M+H]+ 20 0.542 7667829 0.994 PC(P-18:0/18:1(9Z)) trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium HMDB0011243 HMDB C44H86NO7P DSWOVBIRJNAJAF-NVJOKYTBSA-N CCCCCCCCCCCCCCCCC=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 604 0.89 991 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl),2-acyl-glycerophosphocholines 3.8
1-(TERT-BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL MSI2A InSource 3.649 238.1436 [M+H]+ 40 2.647 1658546 0.76 1-(Tert-butylamino)-3-phenoxypropan-2-ol 1-(tert-butylamino)-3-phenoxy-propan-2-ol 3123921 PubChem C13H21NO2 DTCRATFVXVJSBT-UHFFFAOYSA-N CC(C)(C)NCC(COC1=CC=CC=C1)O 680 0.688 771 941 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 3.38
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID MSI2A InSource 10.61 189.1228 [M+H]+ 20 0.905 37125191 0.97 H-D-LYS(AC)-OH (2R)-6-acetamido-2-amino-hexanoic acid 6994067 PubChem C8H16N2O3 DTERQYGMUDWYAZ-SSDOTTSWSA-N CC(=O)NCCCC[C@H](C(=O)O)N 784 0.931 982 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 11.16
1-(2-NAPHTHYL)-2-PYRROLIDINO-PENTAN-1-ONE MSI2A InSource 2.98 183.0916 [M+H-C4H9N]+ 80 2.746 651876 0.585 naphyrone 1-(2-naphthyl)-2-pyrrolidino-pentan-1-one 11243002 PubChem C19H23NO DTNUPBSOODGRKW-UHFFFAOYSA-N CCCC(C(=O)C1=CC2=CC=CC=C2C=C1)N3CCCC3 509 0.672 791 909 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Butyrophenones Butyrophenones 2.78
TG O-20:4_20:2_20:2 MSI2A InSource 1.165 708.6141 [M+NH4]+ 20 1.863 2143462 0.812 TG O-20:4_20:2_20:2 MDLB:0603993 MS-DIAL LipidBlast C63H108O5 DTOVGZZMVOBPCB-RJPSMTCZNA-N CCCCCC=C/CC=C/CCCCCCCCCC(=O)OCC(COCCCCCCCC=C/CC=C/CC=C/CC=C/CC)OC(=O)CCCCCCCCCC=C/CC=C/CCCCC 389 0.664 838 997 LipidBlast-Pos NA NA NA NA NA 1.3
O-ANISYL-[(2S,3S)-2-PHENYL-3-PIPERIDYL]AMINE MSI2A Regular 2.584 160.1118 [M+H-C8H11NO]+ 80 3.018 17789835 0.762 3-(2-Methoxybenzylamino)-2-phenylpiperidine o-anisyl-[(2S,3S)-2-phenyl-3-piperidyl]amine 5311057 PubChem C19H24N2O DTQNEFOKTXXQKV-HKUYNNGSSA-N COC1=CC=CC=C1CN[C@H]2CCCN[C@H]2C3=CC=CC=C3 644 0.755 775 871 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Phenylpiperidines Phenylpiperidines 2.94
FRANGULIN A MSI2A InSource 2.892 313.2203 [M+H-C6H10O4]+ 40 3.937 2720809 0.611 Frangulin A CHEBI:5167 ChEBI C21H20O9 DTTVUKLWJFJOHO-FUCRAMRQSA-N C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O 608 0.666 699 842 NIST17 MSMS Organic compounds Benzenoids Anthracenes Anthraquinones Anthraquinones 3.65
ALFAXALONE MSI2A InSource 1.692 469.3162 [M+H-H2O]+ 40 3.802 1983551 0.508 Alfaxalone (1S,2S,5R,7S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-17-one DB11371 DrugBank C21H32O3 DUHUCHOQIDJXAT-OLVMNOGESA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C)C(C)=O 874 0.875 901 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.39
(1R,3AR,5AR,5BR,8R,9R,11AR,13AR)-9-ACETOXY-1-ISOPROPENYL-3A,5A,5B,8,11A-PENTAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-8-CARBOXYLIC ACID MSI2A InSource 1.102 439.3214 [M+H-C2H4O2]+ 20 4.068 1643157 0.663 (1R,3Ar,5aR,5bR,8R,9R,11aR,13aR)-9-acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (1R,3aR,5aR,5bR,8R,9R,11aR,13aR)-9-acetoxy-1-isopropenyl-3a,5a,5b,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 102571676 PubChem C32H50O4 DULLEXJVWYWBKQ-IRQJANFJSA-N CC(=C)[C@@H]1CC[C@]2(C1[C@H]3CCC4[C@]5(CC[C@H]([C@](C5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)OC(=O)C)C)C 480 0.691 625 725 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.98
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID MSI2A InSource 6.096 468.2495 [M+H-C6H10O5]+ 40 2.368 21284373 0.983 (5Z)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid (5Z)-4-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid 133053892 PubChem C25H30O12 DUNFAZHEVVYXGG-KOVLKZNOSA-N CC1=C(/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(C1)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C(=O)O 743 0.699 805 845 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 6.52
[3-HEXADECOXY-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE MSI2A Regular 3.505 768.5872 [M+H]+ 20 0.776 2637493 1 Arachidonoyl PAF C-16 [3-hexadecoxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 14389476 PubChem C44H82NO7P DUUSFCFZBREELS-LXDDVLOTSA-N CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC 255 0.846 967 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.71
ALLOXANTHIN/ TETRADEHYDROZEAXANTHIN / (CYNTHIAXANTHIN)/ (PECTENOXANTHIN) MSI2A InSource 1.016 583.4138 [M+H]+ 20 4.117 5680055 0.991 Alloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pectenoxanthin) LMPR01070053 LipidMaps C40H52O2 DVICWXUADSCSLL-DDEWRDOISA-N C1[C@@H](CC(=C(C1(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC=2C(C[C@@H](CC2C)O)(C)C)C)C)/C)/C)C)O 674 0.657 740 899 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.41
(2-BENZYLPHENYL)AMINE MSI2A Regular 2.253 184.1119 [M+H]+ 40 2.268 18762788 0.919 2-Benzylaniline (2-benzylphenyl)amine 119805 PubChem C13H13N DWOBGCPUQNFAFB-UHFFFAOYSA-N C1=CC=C(C=C1)CC2=CC=CC=C2N 543 0.65 688 810 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.36
LEUCROSE MSI2A Regular 12.736 360.1502 [M+NH4]+ 20 1.79 1767763 0.968 Leucrose (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one Leucrose 165577 PubChem C12H22O11 DXALOGXSFLZLLN-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H](C(=O)CO)O)O)O)O)O)O 916 0.816 929 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.3
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID MSI2A InSource 1.848 373.2738 [M+H-H2O]+ 20 1.61 100878347 0.99 7-oxolithocholic acid 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid LMST04010150 LipidMaps C24H38O4 DXOCDBGWDZAYRQ-AURDAFMXSA-N C1C[C@H](C[C@]2(CC([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)[H])O 756 0.761 921 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 1.54
(1-PROPYL-3-PIPERIDYL)AMINE MSI2A InSource 4.084 130.1587 [M+H-NH3]+ 40 2.818 129818 0.685 1-Propylpiperidin-3-amine (1-propyl-3-piperidyl)amine 18464262 PubChem C8H18N2 DXTMBWZGZFPDLS-UHFFFAOYSA-N CCCN1CCCC(C1)N 462 0.678 722 904 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 4.06
3-{3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-2-YL}PROPANOIC ACID MSI2A InSource 2.078 208.0716 [M+H]+ 20 1.265 3202424 0.798 triazolopropionic acid 3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid HMDB0061058 HMDB C9H9N3O3 DXVGDKXFBVHCCE-UHFFFAOYSA-N OC(=O)CCN1N=C2C=CC=CN2C1=O 714 0.87 973 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Triazoles Aryl 1,2,4-triazolones 2.77
4-[1-CYCLOHEXYL-2-(PIPERIDIN-2-YL)ETHYL]CYCLOHEXAN-1-OL MSI2A InSource 3.372 386.2903 [M+H]+ 40 2.104 122200240 0.989 Monohydroxyperhexiline 4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol HMDB0061155 HMDB C19H35NO DZFRYNPJLZCKSC-UHFFFAOYSA-N OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1 748 0.755 855 927 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclohexanols 2.68
L-TRYPTOPHYL-L-LYSINE MSI2A InSource 9.613 684.4442 [M+H]+ 40 2.622 585851 0.948 Trp-Lys L-tryptophyl-L-lysine CHEBI:74872 ChEBI C17H24N4O3 DZHDVYLBNKMLMB-ZFWWWQNUSA-N NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 499 0.65 748 793 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.99
TETRABUTYLAZANIUM MSI2A InSource 1.92 202.2165 [Cat-C4H10]+ 20 1.021 6051410 0.97 Tetrabutylammonium Ion tetrabutylazanium DB01851 DrugBank C16H36N DZLFLBLQUQXARW-UHFFFAOYSA-N CCCC[N+](CCCC)(CCCC)CCCC 500 0.699 836 876 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts 2.69
2-[[4-(5-ETHYLPYRIMIDIN-4-YL)PIPERAZINO]METHYL]-6-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE MSI2A InSource 2.024 194.0921 [M+H]+ 40 3.433 1329289 0.633 PF-4708671 2-[[4-(5-ethylpyrimidin-4-yl)piperazino]methyl]-6-(trifluoromethyl)-1H-benzimidazole 51371303 PubChem C19H21F3N6 FBLPQCAQRNSVHB-UHFFFAOYSA-N CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F 484 0.83 673 782 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-arylpiperazines 2.76
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID MSI2A InSource 1.082 297.2408 [M+H]+ 20 3.796 2245230 0.876 9(10)-EpOME 8-[(2S,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic acid 12097313 PubChem C18H32O3 FBUKMFOXMZRGRB-XKJZPFPASA-N CCCCC/C=CC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O 860 0.884 885 927 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.42
(1R,4Z,7R)-4-ETHYLIDENE-7-HYDROXY-7-METHYL-6-METHYLENE-2,9-DIOXA-14-AZATRICYCLO[9.5.1.014,17]HEPTADEC-11-ENE-3,8-QUINONE MSI2A InSource 2.721 162.091 [M+Na]+ 40 3.413 1099199 0.274 Seneciphyllin (1R,4Z,7R)-4-ethylidene-7-hydroxy-7-methyl-6-methylene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-quinone 5321254 PubChem C18H23NO5 FCEVNJIUIMLVML-SIHRGICRSA-N C/C=C/CC(=C)[C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(C)O 557 0.69 680 867 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 2.88
3-(2,6-DIMETHYLMORPHOLINO)-N-PHENYL-PROPIONAMIDE MSI2A InSource 3.918 188.128 [M+H-C8H9NO]+ 40 2.369 2134289 0.97 3-(2,6-Dimethylmorpholin-4-yl)-N-phenylpropanamide 3-(2,6-dimethylmorpholino)-N-phenyl-propionamide 2901294 PubChem C15H22N2O2 FCHNXTYQDYQXFV-UHFFFAOYSA-N CC1CN(CC(O1)C)CCC(=O)NC2=CC=CC=C2 719 0.72 867 970 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.34
6-[4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)ETHYLIDENE]-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-1-YL]-2-METHYL-HEPTANE-2,3-DIOL MSI2A InSource 1.61 399.3256 [M+H-2H2O]+ 20 2.99 10004999 0.982 24(R),25-Dihydroxyvitamin D3 6-[4-[2-(5-hydroxy-2-methylene-cyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,3-diol 1590 PubChem C27H44O3 FCKJYANJHNLEEP-UHFFFAOYSA-N CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C 665 0.69 691 869 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 1.3
1-BENZYL-4-PHENYL-PIPERIDIN-4-OL MSI2A InSource 2.456 218.1287 [M+H-H2O]+ 40 0.326 8501935 0.934 1-Benzyl-4-phenylpiperidin-4-ol 1-benzyl-4-phenyl-piperidin-4-ol 97333 PubChem C18H21NO FCLMXEAPEVBCKQ-UHFFFAOYSA-N C1CN(CCC1(C2=CC=CC=C2)O)CC3=CC=CC=C3 457 0.744 971 983 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Benzylpiperidines N-benzylpiperidines 2.54
(2S,4S,5S,6R)-6-METHYLTETRAHYDROPYRAN-2,4,5-TRIOL MSI2A InSource 2.98 131.0698 [M+H-H2O]+ 20 2.306 10132373 0.869 2,6-Dideoxy-alpha-D-ribo-hexopyranose (2S,4S,5S,6R)-6-methyltetrahydropyran-2,4,5-triol 6543736 PubChem C6H12O4 FDWRIIDFYSUTDP-DPYQTVNSSA-N C[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)O 540 0.76 797 901 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 3.56
4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID MSI2A InSource 1.319 410.3268 [M+H]+ 20 1.434 6268638 0.98 AC1N11MC 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid 3972785 PubChem C24H38O3 FEGCPHIPSRBREU-UHFFFAOYSA-N CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C 370 0.69 825 861 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 1.38
PRO ALA MSI2A Regular 10.164 187.1075 [M+H]+ 20 0.961 1532797 0.985 Pro Ala METLIN:23941 METLIN C8H14N2O3 FELJDCNGZFDUNR-UHFFFAOYSA-N C1C(NCC1)C(=O)NC(C)C(=O)O 230 0.666 470 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.9
(E)-4-(2,4,6-TRIMETHYLCYCLOHEX-3-EN-1-YL)BUT-3-EN-2-ONE MSI2A Regular 1.036 119.0854 [M+H-C4H10O]+ 40 2.484 67853 0.961 4-(2,4,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one (E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one 6285057 PubChem C13H20O FETSKTIMHFKZNF-AATRIKPKSA-N CC1CC(=CC(C1/C=C/C(=O)C)C)C 536 0.671 778 843 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha,beta-unsaturated carbonyl compounds 1.12
6-PIPERAZINO-7H-PURINE MSI2A InSource 4.248 180.0878 [M+H-C2H5N]+ 40 2.811 3163207 0.959 6-(Piperazin-1-yl)-9H-purine 6-piperazino-7H-purine 3810979 PubChem C9H12N6 FFNVVVLETZYYJN-UHFFFAOYSA-N C1CN(CCN1)C2=NC=NC3=C2NC=N3 768 0.777 864 903 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-arylpiperazines 5.19
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A Regular 6.026 440.2766 [M+H]+ 20 0.9 72762404 0.975 LysoPE(15:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxy]phosphinic acid HMDB0011502 HMDB C20H42NO7P FGHPDPYCRTXYNZ-LJQANCHMSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN 527 0.663 895 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.27
2R,5,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIEN-1-YL]-3,4-DIHYDRO-2H-CHROMEN-6-OL MSI2A InSource 0.901 416.3653 [M+H]+ 40 2.975 6335784 0.981 beta-tocotrienol 2R,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol LMPR02020055 LipidMaps C28H42O2 FGYKUFVNYVMTAM-WAZJVIJMSA-N CC1=C2CC[C@@](CCC=C(CCC=C(CCC=C(C)C)/C)/C)(OC2=C(C=C1O)C)C 773 0.825 836 848 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocotrienols 1.18
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.402 794.6045 [M+H]+ 20 0.474 8642488 1 PC(P-18:0/20:4(5Z,8Z,11Z,14Z)) (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0011253 HMDB C46H84NO7P FHHVIBPVBBRLOR-IYACIECVSA-N CCCCCCCCCCCCCCCCC=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC 609 0.948 998 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl),2-acyl-glycerophosphocholines 3.67
1-METHYLHISTAMINE MSI2A InSource 5.726 210.1598 [M+H]+ 40 1.97 4681773 0.856 1-Methylhistamine 2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine 1-Methylhistamine HMDB0000898 HMDB C6H11N3 FHQDWPCFSJMNCT-UHFFFAOYSA-N CN1C=NC(CCN)=C1 397 0.707 811 941 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 2-arylethylamines 5.97
4-PHENYLMORPHOLINE MSI2A InSource 2.292 190.1226 [M+H]+ 40 3.465 872472 0.59 4-Phenylmorpholine 4-phenylmorpholine 62339 PubChem C10H13NO FHQRDEDZJIFJAL-UHFFFAOYSA-N C1COCCN1C2=CC=CC=C2 737 0.691 776 892 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 1.45
3-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL HEXADECANOATE MSI2A InSource 3.977 718.5387 [M+H]+ 20 0.194 12953130 0.976 1-palmitoyl-2-oleoyl phosphatidylethanolamine 3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl hexadecanoate CHEBI:60286 ChEBI C39H76NO8P FHQVHHIBKUMWTI-ZCXUNETKSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCCCC 535 0.727 967 986 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.42
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-4H-CHROMEN-4-ONE MSI2A InSource 9.63 595.1648 [M+H]+ 20 3.039 2788223 0.978 Vicenin 2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one HMDB0030708 HMDB C27H30O15 FIAAVMJLAGNUKW-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 963 0.889 968 978 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 9.4
TRIPHENYLPHOSPHANE OXIDE MSI2A Regular 1.057 279.0935 [M+H]+ 40 3.042 934789 0.721 triphenylphosphane oxide triphenylphosphane oxide CHEBI:36601 ChEBI C18H15OP FIQMHBFVRAXMOP-UHFFFAOYSA-N O=P(c1ccccc1)(c1ccccc1)c1ccccc1 682 0.653 788 925 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 1.28
(Z)-5,8,11-TRIHYDROXYOCTADEC-9-ENOIC ACID MSI2A InSource 1.941 295.2268 [M+H-2H2O]+ 20 3.858 9289620 0.936 ACon1_001387 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 24096399 PubChem C18H34O5 FITAKYVPWCVTII-QBFSEMIESA-N CCCCCCCC(/C=CC(CCC(CCCC(=O)O)O)O)O 866 0.845 876 897 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 2.55
1,2-DI-(9Z,12Z-HEPTADECADIENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.413 754.5371 [M+H]+ 20 0.502 6415350 1 PC(17:2(9Z,12Z)/17:2(9Z,12Z)) 1,2-di-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphocholine LMGP01010731 LipidMaps C42H76NO8P FJCUMLVANOXIFV-OZPUJIEZSA-N [C@](COC(=O)CCCCCCC/C=CC/C=CCCCC)(OC(=O)CCCCCCC/C=CC/C=CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 525 0.819 948 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.78
SM 36:1;2O(FA 26:1) MSI2A InSource 4.783 731.6106 [M+H]+ 20 0.201 3679437 0.986 SM 36:1;2O(FA 26:1) MDLB:0457771 MS-DIAL LipidBlast C67H131N2O7P FJDALSBQLICLTA-UAEQGSICNA-N CCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)C=CCCCCCCCCCCC 382 0.762 918 950 LipidBlast-Pos NA NA NA NA NA 4.06
N1-(4-METHYL-2-NITROPHENYL)PROPANE-1,3-DIAMINE MSI2A InSource 4.278 178.1337 [M+H-H2O]+ 40 2.849 529751 0.539 Epicept NP-1 N1-(4-methyl-2-nitrophenyl)propane-1,3-diamine DB05492 DrugBank C10H15N3O2 FKZUPMCBVURANR-UHFFFAOYSA-N CC1=CC(=C(NCCCN)C=C1)[N+]([O-])=O 674 0.672 761 802 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 4.6
ETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 0.908 578.5145 [M+H]+ 20 3.832 38355043 0.837 ethyl linoleate ethyl (9Z,12Z)-octadeca-9,12-dienoate CHEBI:31572 ChEBI C20H36O2 FMMOOAYVCKXGMF-MURFETPASA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OCC 804 0.777 845 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.3
2-AMINO-5-METHYL-HEXANOIC ACID MSI2A InSource 7.074 146.1172 [M+H]+ 20 0.93 5065423 0.939 2-Amino-5-methylhexanoic acid 2-amino-5-methyl-hexanoic acid 220783 PubChem C7H15NO2 FMUMEWVNYMUECA-UHFFFAOYSA-N CC(C)CCC(C(=O)O)N 552 0.863 957 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.32
ADRENOYL-EA MSI2A InSource 0.974 376.3209 [M+H]+ 20 3.387 2068498 1 Adrenoyl ethanolamide (7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide Adrenoyl-EA HMDB0013626 HMDB C24H41NO2 FMVHVRYFQIXOAF-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCCCC(=O)NCCO 747 0.795 825 883 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.62
METHYL 2,3,6,7-TETRADEHYDRO-5ALPHA,12BETA,19ALPHA-ASPIDOSPERMIDINE-3-CARBOXYLATE MSI2A InSource 2.354 411.156 [M+H-CH4O]+ 40 4.028 3377536 0.675 tabersonine methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate CHEBI:16776 ChEBI C21H24N2O2 FNGGIPWAZSFKCN-ACRUOGEOSA-N [H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC 521 0.719 691 783 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Plumeran-type alkaloids NA Plumeran-type alkaloids 2.72
7,15-BIS(3,4-DIMETHOXYPHENYL)-19-OXA-4,18-DIAZAHEXACYCLO[10.6.1.01,9.03,7.010,15.014,18]NONADEC-8-EN-12-OL MSI2A InSource 2.774 328.1905 [M+2H]2+ 40 4.008 1089899 0.85 Channaine 7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.01,9.03,7.010,15.014,18]nonadec-8-en-12-ol 51136501 PubChem C32H38N2O6 FOAPBJMMOXYHAN-UHFFFAOYSA-N COC1=C(C=C(C=C1)C23CCNC2CC45C(=C3)C6CC(O4)(CC7C6(CCN57)C8=CC(=C(C=C8)OC)OC)O)OC 553 0.725 700 776 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 3.6
N8-ACETYLSPERMIDINE MSI2A InSource 6.777 230.186 [M+H]+ 40 1.772 9980361 0.97 N8-Acetylspermidine N-{4-[(3-aminopropyl)amino]butyl}acetamide N8-Acetylspermidine HMDB0002189 HMDB C9H21N3O FONIWJIDLJEJTL-UHFFFAOYSA-N CC(=O)NCCCCNCCCN 614 0.747 735 752 NIST17 MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 7.14
3,5,5-TRIMETHYL-4-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]CYCLOHEX-2-EN-1-ONE MSI2A InSource 4.114 151.0753 [M+H-C6H10O5]+ 40 2.642 518893 0.944 3,5,5-Trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]cyclohex-2-en-1-one 57509330 PubChem C16H26O7 FOONTNRMWNJWCL-ZSABPLCXSA-N CC1=CC(=O)CC(C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 877 0.857 925 947 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 3.31
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.648 786.6005 [M+H]+ 40 1.354 41619480 0.976 PC(18:0/18:2(9Z,12Z)) trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0008039 HMDB C44H84NO8P FORFDCPQKJHEBF-VPUSDGANSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 875 0.778 925 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.96
ACETIC ACID [(1R,2S,5S,6R,9S,10S,13S)-2,6-DIHYDROXY-5,9-DIMETHYL-14-METHYLENE-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANYL]METHYL ESTER MSI2A InSource 0.876 619.5278 [M+NH4]+ 40 3.436 513285 0.724 [(1R,2S,5S,6R,9S,10S,13S)-2,6-Dihydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate acetic acid [(1R,2S,5S,6R,9S,10S,13S)-2,6-dihydroxy-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ester 497896 PubChem C22H34O4 FOSUPIBQARPELG-FOYJWTFCSA-N CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)O)C 806 0.785 849 921 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 1.42
(2S)-2-(METHYLAMMONIO)HEXANOATE MSI2A InSource 9.063 436.3388 [2M+H]+ 20 0.461 410752 1 (2S)-2-(Methylazaniumyl)hexanoate (2S)-2-(methylammonio)hexanoate 7010350 PubChem C7H15NO2 FPDYKABXINADKS-LURJTMIESA-N CCCC[C@@H](C(=O)[O-])[NH2+]C 293 0.728 911 966 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.75
N-(5-ACETAMIDOPENTYL)ACETAMIDE MSI2A Regular 1.507 187.1439 [M+H]+ 20 1.307 279326451 0.966 Acetamide, N,N'-1,5-pentanediylbis- N-(5-acetamidopentyl)acetamide 100784 PubChem C9H18N2O2 FQKKPLXFGDCBJT-UHFFFAOYSA-N CC(=O)NCCCCCNC(=O)C 976 0.906 984 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 2.04
SPIRO[INDOLINE-3,3'-PYRROLIDINE]-2-ONE MSI2A InSource 4.58 217.1334 [M+H-CH3N]+ 40 2.596 13179717 0.961 Spiro[indoline-3,3'-pyrrolidin]-2-one spiro[indoline-3,3'-pyrrolidine]-2-one 10954296 PubChem C11H12N2O FQSHLSLQUHZOMV-UHFFFAOYSA-N C1CNCC12C3=CC=CC=C3NC2=O 964 0.898 973 982 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.95
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-HYDROXY-6,7-DIKETO-10,13-DIMETHYL-2,3,4,5,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A Regular 1.745 405.2636 [M+H]+ 20 3.671 2373624 0.843 (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6,7-diketo-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid 137333800 PubChem C24H36O5 FRIRHJVKXFYECW-ZTERCDMUSA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C 205 0.652 512 582 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 2.03
L-ALANYL-L-METHIONINE MSI2A InSource 9.539 221.0934 [M+H]+ 20 1.937 3002492 0.811 Ala-Met L-alanyl-L-methionine CHEBI:73806 ChEBI C8H16N2O3S FSHURBQASBLAPO-WDSKDSINSA-N CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O 861 0.778 904 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.42
(3S,5R)-3-OXIDANYL-5-PYRIDIN-3-YL-PYRROLIDIN-2-ONE MSI2A InSource 2.694 179.0813 [M+H]+ 40 2.45 337309 0.789 (3S,5R)-3-Hydroxy-5-(pyridin-3-yl)pyrrolidin-2-one (3S,5R)-3-oxidanyl-5-pyridin-3-yl-pyrrolidin-2-one 51433541 PubChem C9H10N2O2 FSKXGZNNGSEMFP-SFYZADRCSA-N C1[C@@H](NC(=O)[C@H]1O)C2=CN=CC=C2 691 0.704 890 943 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 3.33
L-PHENYLALANYL-L-TYROSINE MSI2A InSource 7.002 329.1497 [M+H]+ 20 1.015 5641706 0.956 Phe-Tyr L-phenylalanyl-L-tyrosine CHEBI:73637 ChEBI C18H20N2O4 FSXRLASFHBWESK-HOTGVXAUSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 866 0.858 982 992 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.46
NORBOLETHONE MSI2A Regular 1.195 317.2478 [M+H]+ 40 3.536 1895661 0.75 Norbolethone (1S,2R,10R,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one HMDB0006026 HMDB C21H32O2 FTBJKONNNSKOLX-XUDSTZEESA-N [H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] 771 0.757 816 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.31
4-HYDROXY-5-[2-[(E)-3-HYDROXYPROP-1-ENYL]-4-METHYL-PHENYL]-3-METHYL-HEXAN-2-ONE MSI2A Regular 1.811 159.1168 [M+H-C5H10O3]+ 40 2.508 491257 0.914 4-Hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one 4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methyl-phenyl]-3-methyl-hexan-2-one 11778214 PubChem C17H24O3 FTTQBBNJVTYJPS-AATRIKPKSA-N CC1=CC(=C(C=C1)C(C)C(C(C)C(=O)C)O)/C=C/CO 879 0.815 921 938 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic monoterpenoids 0.93
2,2,4,7-TETRAMETHYL-1H-QUINOLINE MSI2A InSource 1.094 259.1441 [M+H-CH3]+ 40 3.675 916271 0.55 Quinoline, 1,2-dihydro-2,2,4,7-tetramethyl- 2,2,4,7-tetramethyl-1H-quinoline 74551 PubChem C13H17N FUAAZWAMEVOHDT-UHFFFAOYSA-N CC1=CC2=C(C=C1)C(=CC(N2)(C)C)C 513 0.685 666 777 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.26
(2S)-2-[(3S)-3-(4-AZANYLBUTYL)-1,4-BIS(OXIDANYLIDENE)-6,7,8,8A-TETRAHYDRO-3H-PYRROLO[1,2-A]PYRAZIN-2-YL]-4-PHENYL-BUTANOIC ACID MSI2A InSource 7.124 304.1654 [M+H-CH2O2]+ 40 1.401 28544253 0.945 (2S)-2-[(3S)-3-(4-Aminobutyl)-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-4-phenylbutanoic acid (2S)-2-[(3S)-3-(4-azanylbutyl)-1,4-bis(oxidanylidene)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenyl-butanoic acid 71749823 PubChem C21H29N3O4 FUEMHWCBWYXAOU-FQECFTEESA-N C1CC2C(=O)N([C@H](C(=O)N2C1)CCCCN)[C@@H](CCC3=CC=CC=C3)C(=O)O 709 0.691 840 858 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 6.52
VERATRIDINE MSI2A InSource 5.226 272.0913 [M+H-H2O]+ 80 4.117 3156280 0.805 veratridine 4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate Veratridine CHEBI:28051 ChEBI C36H51NO11 FVECELJHCSPHKY-YFUMOZOISA-N [H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1 602 0.697 669 830 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids 5.7
(4S)-4-AMINO-5-[[(1S)-1-[[(1S)-1-CARBOXY-2-PHENYL-ETHYL]CARBAMOYL]-2-METHYL-PROPYL]AMINO]-5-KETO-VALERIC ACID MSI2A InSource 9.446 394.197 [M+H]+ 20 1.81 4486497 0.985 Glutamyl-valyl-phenylalanine (4S)-4-amino-5-[[(1S)-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]-2-methyl-propyl]amino]-5-keto-valeric acid 193678 PubChem C19H27N3O6 FVGOGEGGQLNZGH-DZKIICNBSA-N CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)O)N 334 0.66 600 709 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.5
3,4,6,7,8,9-HEXAHYDRO-2H-PYRIMIDO[1,2-A]PYRIMIDINE MSI2A InSource 3.143 140.0813 [M+H]+ 20 0.761 21850089 0.941 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine CHEBI:94622 ChEBI C7H13N3 FVKFHMNJTHKMRX-UHFFFAOYSA-N C1CNC2=NCCCN2C1 529 0.851 958 958 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 4.09
1-AMMONIOCYCLOBUTANECARBOXYLATE MSI2A Regular 10.579 116.0702 [M+H]+ 20 0.517 2702704 0.967 BDBM36631 1-ammoniocyclobutanecarboxylate 40469936 PubChem C5H9NO2 FVTVMQPGKVHSEY-UHFFFAOYSA-N C1CC(C1)(C(=O)[O-])[NH3+] 308 0.911 933 961 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 10.47
LUP-20(29)-ENE-3BETA,28-DIOL MSI2A InSource 1.131 416.3533 [M+H-H2O]+ 40 3.947 836837 0.914 Betulin Lup-20(29)-ene-3beta,28-diol LMPR0106140005 LipidMaps C30H50O2 FVWJYYTZTCVBKE-ROUWMTJPSA-N C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C)[C@@](CC3)([H])[C@@]5([H])[C@@H](CC[C@]5(CO)CC4)C(=C)C)C)[H])C)[H])(C)C)O 597 0.683 673 946 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.41
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.355 782.5693 [M+H]+ 40 1.38 62843670 0.977 PC(18:2(9Z,12Z)/18:2(9Z,12Z)) (2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008138 HMDB C44H80NO8P FVXDQWZBHIXIEJ-LNDKUQBDSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 842 0.795 937 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.81
3-(2-PYRIDYL)PROPAN-1-OL MSI2A InSource 3.3 120.0806 [M+H-H2O]+ 80 2.571 7665232 0.961 2-Pyridinepropanol 3-(2-pyridyl)propan-1-ol 72922 PubChem C8H11NO FVZXYJDGVYLMDB-UHFFFAOYSA-N C1=CC=NC(=C1)CCCO 969 0.94 974 986 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 2.84
BENZYL-DIMETHYL-STEARYL-AMMONIUM MSI2A Regular 1.61 360.363 [Cat-C2H4]+ 40 0.268 14835055 0.946 UNII-UMO7T7E1XN benzyl-dimethyl-stearyl-ammonium 31205 PubChem [C27H50N]+ FWLORMQUOWCQPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 593 0.67 976 999 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.38
(1R,5S)-1-(1-HYDROXY-2-METHYL-PROPYL)-4-METHYL-6-OXA-2-AZABICYCLO[3.2.0]HEPTANE-3,7-QUINONE MSI2A InSource 1.612 140.0704 [M+H]+ 80 2.221 3204541 0.983 clasto-Lactacystin |A-lactone (1R,5S)-1-(1-hydroxy-2-methyl-propyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-quinone 91746126 PubChem C10H15NO4 FWPWHHUJACGNMZ-OECXWRGYSA-N CC1[C@H]2[C@](C(=O)O2)(NC1=O)C(C(C)C)O 397 0.68 816 837 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 1.98
(7R,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-7-(METHYLTHIO)SPIRO[2,6,7,8,9,11,12,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-17,5'-TETRAHYDROFURAN]-2',3-QUINONE MSI2A InSource 1.681 335.2372 [M+H-H2O]+ 40 4.148 1925700 0.805 7alpha-Thiomethylspironolactone (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-(methylthio)spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-quinone 162325 PubChem C23H32O3S FWRDLPQBEOKIRE-RJKHXGPOSA-N C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC 921 0.896 933 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Spironolactones and derivatives 1.48
6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-ISOINDOLIN-1-ONE MSI2A InSource 2.85 252.0945 [M+H-H2O]+ 40 3.925 5138390 0.442 6-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one 6-(2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-5-methyl-isoindolin-1-one 102571602 PubChem C15H21NO5 FWZSWYCCQVYQJG-UHFFFAOYSA-N CC1=C(C=C2C(=C1OC)CNC2=O)OCC(C(C)(C)O)O 423 0.677 550 755 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindoles Isoindoles 2.7
2-[2-[4-(11-KETOBENZO[B][1,4]BENZOTHIAZEPIN-6-YL)PIPERAZINO]ETHOXY]ETHANOL MSI2A InSource 4.223 414.1487 [M+H]+ 40 2.233 9170136 0.874 Quetiapine Sulfoxide 2-[2-[4-(11-ketobenzo[b][1,4]benzothiazepin-6-yl)piperazino]ethoxy]ethanol 10431050 PubChem C21H25N3O3S FXJNLPUSSHEDON-UHFFFAOYSA-N C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42 910 0.88 950 953 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 4.83
2-[[4-(3-METHOXYPROPOXY)-3-METHYL-1-OXIDOPYRIDIN-1-IUM-2-YL]METHYLSULFONYL]-1H-BENZIMIDAZOLE MSI2A InSource 2.196 168.0652 [M+Na]+ 40 2.982 30250798 0.965 Rebeprazole sulfone N-oxide 2-[[4-(3-methoxypropoxy)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfonyl]-1H-benzimidazole 16095901 PubChem C18H21N3O5S FZBHTBNDQGWAAS-UHFFFAOYSA-N CC1=C(C=C[N+](=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[O-])OCCCOC 576 0.683 673 735 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Sulfinylbenzimidazoles 1.93
METHYL (8Z,11Z)-13-[(2S,3R)-3-PENTYLOXIRAN-2-YL]TRIDECA-8,11-DIENOATE MSI2A Regular 1.142 337.2737 [M+H]+ 20 4.05 619691 0.572 Methyl (8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoate methyl (8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoate 124518521 PubChem C21H36O3 FZUFCVATWQINBH-PYQKRGIJSA-N CCCCC[C@@H]1[C@@H](O1)C/C=CC/C=CCCCCCCC(=O)OC 474 0.679 602 746 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.14
(Z)-2-DEC-9-ENYLPENT-2-ENEDIOIC ACID MSI2A Regular 1.081 233.1533 [M+H-2H2O]+ 20 3.564 868822 0.699 (Z)-2-Dec-9-enylpent-2-enedioic acid (Z)-2-dec-9-enylpent-2-enedioic acid 71694428 PubChem C15H24O4 GAZHKBVZIMUZLZ-QBFSEMIESA-N C=CCCCCCCCC/C(=C/CC(=O)O)/C(=O)O 670 0.841 769 802 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.71
(1S,6S,8R)-11,11-DIMETHYL-5-OXA-3LAMBDA6-THIA-4-AZATETRACYCLO[6.2.1.01,6.04,6]UNDECANE 3,3-DIOXIDE MSI2A InSource 2.507 138.1275 [2M+H]+ 40 3.011 2901720 0.907 (1S)-(+)-(10-Camphorsulfonyl)oxaziridine (1S,6S,8R)-11,11-dimethyl-5-oxa-3lambda6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide 7128360 PubChem C10H15NO3S GBBJBUGPGFNISJ-YDQXZVTASA-N CC1([C@@H]2CC[C@]13CS(=O)(=O)N4[C@@]3(C2)O4)C 900 0.85 912 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 1.61
MARGAROYL-EA MSI2A InSource 0.993 314.3052 [M+H]+ 20 1.548 5183286 0.967 Margaroyl-EA N-(Heptadecanoyl)-ethanolamine Margaroyl-EA LMFA08040049 LipidMaps C19H39NO2 GCCFMSAXQJECNH-UHFFFAOYSA-N C(C(NCCO)=O)CCCCCCCCCCCCCCC 508 0.746 586 623 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.9
2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACID MSI2A InSource 4.826 221.1647 [M+H]+ 40 0.744 30557266 0.958 N-[(Benzyloxy)carbonyl]glycylglycylnorleucine 2-[[2-[[2-(benzyloxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid 297820 PubChem C18H25N3O6 GCKWVKKTTXIAAL-UHFFFAOYSA-N CCCCC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1 540 0.707 972 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 5.21
TRIETHYL(HEXYL)AMMONIUM MSI2A InSource 2.99 102.1273 [Cat-C6H12]+ 20 0.737 5122947 0.976 n,n,n-triethylhexan-1-aminium triethyl(hexyl)ammonium 193021 PubChem [C12H28N]+ GCRCSLNXFKCFHB-UHFFFAOYSA-N CCCCCC[N+](CC)(CC)CC 600 0.964 994 995 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts 2.81
(4-AZANYLPIPERIDIN-1-YL)-CYCLOPROPYL-METHANONE MSI2A Regular 5.927 169.1332 [M+H]+ 20 1.216 10021808 0.976 (4-Aminopiperidin-1-yl)(cyclopropyl)methanone (4-azanylpiperidin-1-yl)-cyclopropyl-methanone 3163331 PubChem C9H16N2O GCYSQXZPDQBVCH-UHFFFAOYSA-N C1CC1C(=O)N2CCC(CC2)N 229 0.667 806 865 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines N-acylpiperidines N-acylpiperidines 5.01
PC O-36:3 MSI2A Regular 3.607 770.6043 [M+H]+ 20 0.481 15934858 0.993 PC O-36:3 MDLB:0378925 MS-DIAL LipidBlast C44H84NO7P GDJAIASCRXEGBE-JRQMLGJJNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC=C/CC=C/CC=C/CCCCCCC 589 0.933 984 990 LipidBlast-Pos 3.77
4-[(1R,2S)-2-AMINO-1-HYDROXYPROPYL]BENZENE-1,2-DIOL MSI2A InSource 6.217 448.2438 [M+H]+ 20 0 3543394 1 Levonordefrin 4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol HMDB0015652 HMDB C9H13NO3 GEFQWZLICWMTKF-CDUCUWFYSA-N C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1 364 0.655 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 5.96
3-KETOCHOLESTEROL MSI2A Regular 0.894 385.347 [M+H]+ 40 2.57 26815145 0.979 3-ketocholesterol Cholest-5-en-3-one 3-ketocholesterol LMST01010248 LipidMaps C27H44O GGCLNOIGPMGLDB-GYKMGIIDSA-N [C@]12([C@](CC[C@]3([C@]1(CC[C@@]3([C@](CCCC(C)C)([H])C)[H])[H])C)([C@@]4(C(=CC2)CC(CC4)=O)C)[H])[H] 942 0.888 959 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.25
RAC-2,3-DIHYDROXYPROPYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A InSource 1.016 353.2696 [M+H]+ 20 4.021 2688794 0.807 rac-1-alpha-linolenoylglycerol rac-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CHEBI:75577 ChEBI C21H36O4 GGJRAQULURVTAJ-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OCC(O)CO 665 0.747 706 888 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.13
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,2,5,6-TETRAHYDROXY-1,4,5-TRIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE MSI2A Regular 4.14 475.3056 [M+H-2H2O]+ 40 3.293 571819 0.991 2,3,14-Trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5,6-tetrahydroxy-1,4,5-trimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 57509343 PubChem C28H46O8 GGLFMIALTLLMEJ-UHFFFAOYSA-N CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(CO)O 368 0.685 652 698 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 4.02
GLY PRO ALA MSI2A InSource 11.665 345.1769 [M+H]+ 20 1.395 1568144 0.899 Gly Pro Ala METLIN:16082 METLIN C10H17N3O4 GGLIDLCEPDHEJO-UHFFFAOYSA-N C(N)C(=O)N1C(CCC1)C(=O)NC(C)C(=O)O 319 0.662 580 650 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 12.55
ALLYL(1-PHENYLETHYL)AMINE MSI2A Regular 2.349 162.1275 [M+H]+ 40 2.607 1008985 0.678 N-(1-Phenylethyl)prop-2-en-1-amine allyl(1-phenylethyl)amine 2793834 PubChem C11H15N GGNXWCWCESEPFK-UHFFFAOYSA-N CC(C1=CC=CC=C1)NCC=C 691 0.695 770 973 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID MSI2A InSource 7.744 166.0859 [M+H-C5H9NO]+ 20 0.434 1036795726 0.973 Valyl-Phenylalanine 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid HMDB0029134 HMDB C14H20N2O3 GJNDXQBALKCYSZ-UHFFFAOYSA-N CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O 728 0.998 982 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.12
6-[4-(1-CYCLOHEXYLTETRAZOL-5-YL)-4-[(2-KETO-3,4-DIHYDRO-1H-QUINOLIN-6-YL)OXY]BUTOXY]-3,4-DIHYDROCARBOSTYRIL MSI2A InSource 3.177 254.1021 [M+H]+ 40 3.874 7130310 0.709 6-[4-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)-4-[(2-oxidanylidene-3,4-dihydro-1H-quinolin-6-yl)oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one 6-[4-(1-cyclohexyltetrazol-5-yl)-4-[(2-keto-3,4-dihydro-1H-quinolin-6-yl)oxy]butoxy]-3,4-dihydrocarbostyril 131668291 PubChem C29H34N6O4 GJXNGCFWGJQETE-UHFFFAOYSA-N C1CCC(CC1)N2C(=NN=N2)C(CCCOC3=CC4=C(C=C3)NC(=O)CC4)OC5=CC6=C(C=C5)NC(=O)CC6 757 0.797 826 872 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 2.47
(2-AMINOETHOXY)[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 3.938 742.5384 [M+H]+ 20 0.435 339861 0.925 PE(18:1(9Z)/18:2(9Z,12Z)) (2-aminoethoxy)[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid HMDB0009060 HMDB C41H76NO8P GKAFCSRKMWFPSJ-RJXNKANHSA-N [H][C@@](COC(=O)CCCCCCCC=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 213 0.753 932 971 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.3
3-(4-AMINOPHENYL)-4-METHYL-1H-1,2,4-TRIAZOLE-5-THIONE MSI2A InSource 1.131 193.1434 [M+H-C2H4N2]+ 40 2.906 1066745 0.595 5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol 3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione 801777 PubChem C9H10N4S GKQMKDYLBTUXKJ-UHFFFAOYSA-N CN1C(=NNC1=S)C2=CC=C(C=C2)N 714 0.858 820 908 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Triazoles Phenyltriazoles 2.08
PHE PHE MSI2A InSource 7.29 276.1704 [M+H-H2O]+ 40 2.422 30734443 0.788 Phe Phe METLIN:23981 METLIN C18H20N2O3 GKZIWHRNKRBEOH-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)C[C]1[CH][CH][CH][CH][CH]1)C[C]2[CH][CH][CH][CH][CH]2 695 0.695 789 887 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.08
L-PROLYL-L-ASPARTIC ACID MSI2A InSource 12.911 328.1499 [M+H]+ 20 1.941 1645370 0.921 Pro-Asp L-prolyl-L-aspartic acid CHEBI:74756 ChEBI C9H14N2O5 GLEOIKLQBZNKJZ-WDSKDSINSA-N OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 423 0.76 641 709 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.09
6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-CARBOXYLIC ACID MSI2A InSource 0.907 429.373 [M+H]+ 40 3.828 1782186 0.973 3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid HMDB0038804 HMDB C14H18O4 GLEVLJDDWXEYCO-UHFFFAOYSA-N CC1=C(O)C(C)=C2CCC(C)(OC2=C1C)C(O)=O 736 0.762 790 850 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 1.78
L-PHENYLALANYLGLYCINE MSI2A Regular 9.039 223.1072 [M+H]+ 20 0.07 12949780 0.973 Phe-Gly L-phenylalanylglycine CHEBI:73635 ChEBI C11H14N2O3 GLUBLISJVJFHQS-VIFPVBQESA-N N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O 582 0.842 975 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.9
3-AMINO-4-METHYLPENTANOIC ACID MSI2A InSource 5.914 90.091 [M+H]+ 20 1.332 2655681 0.898 beta-leucine 3-amino-4-methylpentanoic acid CHEBI:72772 ChEBI C6H13NO2 GLUJNGJDHCTUJY-UHFFFAOYSA-N CC(C)C(N)CC(O)=O 569 0.693 975 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 6.82
N-[1-(3-PIPERIDYL)AZETIDIN-3-YL]CARBAMIC ACID TERT-BUTYL ESTER MSI2A InSource 3.651 142.1224 [M+H-C4H8]+ 40 1.345 12489946 0.978 Tert-Butyl (1-(piperidin-3-yl)azetidin-3-yl)carbamate N-[1-(3-piperidyl)azetidin-3-yl]carbamic acid tert-butyl ester 45072269 PubChem C13H25N3O2 GMBLUCQZYCOUNU-UHFFFAOYSA-N CC(C)(C)OC(=O)NC1CN(C1)C2CCCNC2 633 0.812 974 986 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.5
SARSASAPOGENIN MSI2A InSource 1.374 490.3531 [M+H-C8H16O2]+ 40 3.636 12225048 0.952 Sarsasapogenin (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,�.0�,�.0¹³,¹�]icosane]-16'-ol HMDB0030024 HMDB C27H44O3 GMBQZIIUCVWOCD-WWASVFFGSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 811 0.82 839 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.25
(3S,5Z)-5-[(2Z)-2-[(7AR)-7A-METHYL-1-(6-METHYL-6-OXIDANYL-HEPTAN-2-YL)-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXANE-1,3-DIOL MSI2A InSource 1.251 452.3735 [M+H-2H2O]+ 40 3.743 1770046 0.778 (3S,5Z)-5-[(2Z)-2-[(7aR)-1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol (3S,5Z)-5-[(2Z)-2-[(7aR)-7a-methyl-1-(6-methyl-6-oxidanyl-heptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol 71684463 PubChem C27H44O3 GMRQFYUYWCNGIN-GOOCHQDISA-N CC(CCCC(C)(C)O)C1CCC[C@@]1(CCC/C2=C/C=C/CC(C[C@@H](C3=C)O)O)C 901 0.878 916 972 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 1.35
2,3-BIS(2-FURYL)QUINOXALINE MSI2A InSource 1.501 408.1559 [M+H]+ 40 3.068 2992678 0.697 2,3-Di(2-furyl)quinoxaline 2,3-bis(2-furyl)quinoxaline 236275 PubChem C16H10N2O2 GMUROSQCXMKHEN-UHFFFAOYSA-N C1=CC=C2C(=C1)N=C(C(=N2)C3=CC=CO3)C4=CC=CO4 546 0.658 733 802 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 1.89
1-ACETYL-D-PROLINE MSI2A Regular 3.179 158.0811 [M+H]+ 20 1.692 26160738 0.91 N-acetyl-D-proline 1-acetyl-D-proline CHEBI:44272 ChEBI C7H11NO3 GNMSLDIYJOSUSW-ZCFIWIBFSA-N CC(=O)N1CCC[C@@H]1C(O)=O 508 0.658 608 869 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 3.57
5-HYDROXY-2,3,3A,4,5,7A-HEXAHYDRO-1H-ISOINDOLE-1,3-DIONE MSI2A Regular 3.548 168.0653 [M+H]+ 40 2.631 1156045 0.884 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione 5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione HMDB0034887 HMDB C8H9NO3 GNUDNAYOODXBQP-UHFFFAOYSA-N OC1CC2C(C=C1)C(=O)NC2=O 711 0.715 774 829 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 3.87
1-(1-HYDROXY-1-METHYL-ETHYL)-3A-METHYL-6,10-DIMETHYLENE-2,3,4,5,7,8,9,11,12,12A-DECAHYDRO-1H-CYCLOPENTACYCLOUNDECENE-5,9-DIOL MSI2A Regular 1.024 287.2368 [M+H-2H2O]+ 20 3.714 9445664 0.84 1-(2-Hydroxypropan-2-yl)-3a-methyl-6,10-dimethylidene-2,3,4,5,7,8,9,11,12,12a-decahydro-1H-cyclopenta[11]annulene-5,9-diol 1-(1-hydroxy-1-methyl-ethyl)-3a-methyl-6,10-dimethylene-2,3,4,5,7,8,9,11,12,12a-decahydro-1H-cyclopentacycloundecene-5,9-diol 51136415 PubChem C20H34O3 GOGZROZDRLVTLW-UHFFFAOYSA-N CC12CCC(C1CCC(=C)C(CCC(=C)C(C2)O)O)C(C)(C)O 936 0.845 892 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.1
3-(4-AMINO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONE MSI2A Regular 3.225 260.1029 [M+H]+ 40 2.967 14303914 0.92 Lenalidomide 3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione HMDB0014623 HMDB C13H13N3O3 GOTYRUGSSMKFNF-UHFFFAOYSA-N NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O 523 0.702 667 736 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 4.02
1-(4-AMINOPHENYL)ETHANONE MSI2A InSource 2.634 138.1275 [M+H]+ 40 2.638 106827 0.715 4'-Aminoacetophenone 1-(4-aminophenyl)ethanone 7468 PubChem C8H9NO GPRYKVSEZCQIHD-UHFFFAOYSA-N CC(=O)C1=CC=C(C=C1)N 621 0.678 704 908 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 2.76
1,2-DI-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.742 730.5391 [M+H]+ 20 0.448 25083641 0.997 PC(16:1(9E)/16:1(9E)) 1,2-di-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine LMGP01010682 LipidMaps C40H76NO8P GPWHCUUIQMGELX-SGZUMCNSSA-N [C@](COC(=O)CCCCCCC/C=C/CCCCCC)(OC(=O)CCCCCCC/C=C/CCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 508 0.864 942 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.9
(2E,4E,14Z)-N-(2-METHYLPROPYL)ICOSA-2,4,14-TRIENAMIDE MSI2A InSource 0.881 336.3269 [M+H]+ 40 2.833 16473458 0.952 2,4,14-Eicosatrienoic acid isobutylamide (2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide HMDB0032032 HMDB C24H43NO GQCWFFNZERNJJC-SEXMCKGYSA-N CCCCCC=C/CCCCCCCCC=CC=CC(=O)NCC(C)C 765 0.717 846 912 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 1.61
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID MSI2A Regular 1.078 279.2317 [M+H-2H2O]+ 20 3.691 2234690 0.912 8-Hydroxy-9,10-epoxystearic acid 8-hydroxy-8-(3-octyloxiran-2-yl)caprylic acid 53851542 PubChem C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N CCCCCCCCC1C(O1)C(CCCCCCC(=O)O)O 938 0.911 933 956 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.86
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 5.243 130.1588 [M+H]+ 40 2.629 128193 0.864 Ethyl 4-aminopiperidine-1-carboxylate 4-aminopiperidine-1-carboxylic acid ethyl ester 100867 PubChem C8H16N2O2 GQQQULCEHJQUJT-UHFFFAOYSA-N CCOC(=O)N1CCC(CC1)N 288 0.672 674 983 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 4.75
LUPENONE MSI2A InSource 0.91 425.3072 [M+H]+ 20 4.291 5447197 0.418 lupenone CHEBI:67823 ChEBI C30H48O GRBHNQFQFHLCHO-BHMAJAPKSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H] 739 0.818 773 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.57
2-AMINO-3,1-BENZOTHIAZIN-4-ONE MSI2A InSource 2.299 150.0369 [2M+H]+ 40 2.014 172624 0.935 4H-3,1-Benzothiazin-4-one, 2-amino- 2-amino-3,1-benzothiazin-4-one 749275 PubChem C8H6N2OS GREDHPLKDSOPMQ-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)SC(=N2)N 329 0.666 739 944 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazines Benzothiazines 2.44
3-HYDROXYPYRIDINE MSI2A Regular 5.023 96.044 [M+H]+ 80 2.071 1254892 0.994 3-pyridinol pyridin-3-ol 3-hydroxypyridine CHEBI:87440 ChEBI C5H5NO GRFNBEZIAWKNCO-UHFFFAOYSA-N Oc1cccnc1 620 0.825 842 934 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydroxypyridines Hydroxypyridines 4.04
L-TRYPTOPHYL-L-ASPARAGINE MSI2A InSource 11.09 319.1403 [M+H]+ 20 2.381 1372819 0.829 Trp-Asn L-tryptophyl-L-asparagine CHEBI:141447 ChEBI C15H18N4O4 GRQCSEWEPIHLBI-JQWIXIFHSA-N C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)CC(=O)N 859 0.839 925 953 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 11.86
1-(9Z,12Z,15Z-OCTADECATRIENOYL)-2-HEXADECANOYL-3-O-ALPHA-D-GLUCURONOSYL-SN-GLYCEROL MSI2A InSource 3.115 784.5569 [M+NH4]+ 20 2.187 971424 1 GlcADG(18:3((9Z,12Z,15Z)/16:0) 1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-O-alpha-D-glucuronosyl-sn-glycerol LMGL05010029 LipidMaps C43H74O11 GRQWEXRTFAUFIC-YHHQMAHCSA-N O(C[C@@](COC(=O)CCCCCCC/C=CC/C=CC/C=CCC)(OC(=O)CCCCCCCCCCCCCCC)[H])[C@@H]1C(C([C@@H](C(O1)C(=O)O)O)O)O 588 0.791 853 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 3.85
SL 26:3;O/24:3 MSI2A InSource 4.411 525.39 [M+H]+ 20 1.035 34216407 0.995 SL 26:3;O/24:3 MDLB:0437850 MS-DIAL LipidBlast C50H89NO5S GRTSADBZJJZRCZ-UHHVKFIKNA-N CCCCCCCCCCCCCC=CCCC=CCCC=CC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCC=C/CC=C/CC=C/CCCCCCC 450 0.704 884 937 LipidBlast-Pos NA NA NA NA NA 3.58
N-[2-(2-CARBAMOYLPYRROLIDINO)-2-KETO-1-[(3-METHYLIMIDAZOL-4-YL)METHYL]ETHYL]-5-KETO-PYRROLIDINE-2-CARBOXAMIDE MSI2A InSource 7.779 184.1079 [M+H]+ 40 2.763 3233554 0.902 AC1MTCKO N-[2-(2-carbamoylpyrrolidino)-2-keto-1-[(3-methylimidazol-4-yl)methyl]ethyl]-5-keto-pyrrolidine-2-carboxamide 3548445 PubChem C17H24N6O4 GRVNJOGSEQKVQW-UHFFFAOYSA-N CN1C=NC=C1CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3 702 0.67 734 794 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 7.46
3-ADENIN-9-YLPROPANE-1,2-DIOL MSI2A InSource 5.268 254.1243 [M+H]+ 40 2.092 780379 0.914 9-(2,3-Dihydroxypropyl)adenine 3-adenin-9-ylpropane-1,2-diol 114769 PubChem C8H11N5O2 GSLQFBVNOFBPRJ-UHFFFAOYSA-N C1=NC(=C2C(=N1)N(C=N2)CC(CO)O)N 920 0.797 942 981 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 6.2
1-(DIMETHYLPHOSPHORYL)DECANE MSI2A Regular 1.057 219.187 [M+H]+ 80 2.307 757964 0.971 Decyl(dimethyl)phosphine oxide 1-(dimethylphosphoryl)decane DB07641 DrugBank C12H27OP GSVLCKASFMVUSW-UHFFFAOYSA-N CCCCCCCCCCP(C)(C)=O 696 0.735 821 909 NIST20 HighRes MSMS Organic compounds Organophosphorus compounds Organic phosphines and derivatives Organophosphine oxides Organophosphine oxides 1.15
(8S)-8-AMINO-7-OXONONANOIC ACID MSI2A InSource 5.925 188.1277 [M+H]+ 20 2.547 13929526 0.963 7-Keto-8-Aminopelargonic Acid (8S)-8-amino-7-oxononanoic acid DB02274 DrugBank C9H17NO3 GUAHPAJOXVYFON-ZETCQYMHSA-N [H][C@@](C)(N)C(=O)CCCCCC(O)=O 982 0.936 976 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 5.3
(2R,3S,4S,5R,6S)-2-(HYDROXYMETHYL)-6-{[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}OXANE-3,4,5-TRIOL MSI2A Regular 13.084 325.1128 [M+H-H2O]+ 20 2.178 388949 1 Cellobiose (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol HMDB0000055 HMDB C12H22O11 GUBGYTABKSRVRQ-QRZGKKJRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 830 0.661 858 936 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 12.27
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 1.192 331.2382 [M+H-H2O]+ 40 3.103 258675 0.82 UNII-41JO2BDJ1M (3R,5S,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 247306 PubChem C20H34O2 GUBNWXDDDXQJOQ-GAXNORQESA-N CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@H](C4)O)C)O 589 0.672 703 893 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.03
[2-(2H-TETRAZOL-5-YL)PHENYL]AMINE MSI2A InSource 3.336 221.1284 [M+H]+ 40 3.321 998336 0.976 2-(1h-Tetrazol-5-yl)aniline [2-(2H-tetrazol-5-yl)phenyl]amine 278090 PubChem C7H7N5 GUCGQKSPWMDAEX-UHFFFAOYSA-N C1=CC=C(C(=C1)C2=NNN=N2)N 738 0.732 779 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Tetrazoles Phenyltetrazoles and derivatives 2.68
TERFENADINE MSI2A InSource 2.978 458.2693 [M+H-H2O]+ 40 3.599 709876 1 Terfenadine 1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol Terfenadine HMDB0014486 HMDB C32H41NO2 GUGOEEXESWIERI-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 606 0.661 750 868 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 2.79
5-ANDROSTENETRIOL MSI2A InSource 1.095 371.2586 [M+H-H2O]+ 40 3.763 1076617 0.826 5-Androstenetriol (1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,13,14-triol HMDB0000550 HMDB C19H30O3 GUGSXATYPSGVAY-DHKQUUGRSA-N [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 747 0.785 789 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.49
1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOL MSI2A InSource 1.833 369.2644 [M+H]+ 40 3.66 756686 0.69 1-[[5-(Hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol 1-[(2,5,8a-trimethyl-5-methylol-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol 44715185 PubChem C22H34O5 GVERAYRFYVBXKO-UHFFFAOYSA-N CC1=CCC2C(CCCC2(C1CC34C(C(C(=C)C(C3O4)O)O)O)C)(C)CO 603 0.722 689 927 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 1.93
N-(2-KETO-1-METHYL-3,4-DIHYDROQUINOLIN-6-YL)-2,4-DIMETHOXY-BENZENESULFONAMIDE MSI2A InSource 2.029 203.1542 [M+H]+ 40 3.224 1445336 0.944 2,4-Dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide N-(2-keto-1-methyl-3,4-dihydroquinolin-6-yl)-2,4-dimethoxy-benzenesulfonamide 16826960 PubChem C18H20N2O5S GVIOXIPLOUEGTN-UHFFFAOYSA-N CN1C(=O)CCC2=C1C=CC(=C2)NS(=O)(=O)C3=C(C=C(C=C3)OC)OC 705 0.704 755 852 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.8
ALPHA-TOCOPHEROL MSI2A InSource 0.864 430.3795 [M+H]+ 40 2.941 65186460 0.974 alpha-Tocopherol (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol Alpha-tocopherol HMDB0001893 HMDB C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 927 0.833 927 935 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocopherols 1.23
3-PHENETHYL-1-(2-PYRIDYL)ISOTHIOUREA MSI2A InSource 3.573 130.1588 [M+H]+ 40 2.702 380622 0.845 N'-(2-phenylethyl)-N-pyridin-2-yl-carbamimidothioic acid 3-phenethyl-1-(2-pyridyl)isothiourea 229417 PubChem C14H15N3S GVKFCKWGWXJWMN-UHFFFAOYSA-N C1=CC=C(C=C1)CCN=C(NC2=CC=CC=N2)S 701 0.666 817 899 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 3.25
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE MSI2A InSource 1.076 277.1801 [M+NH4]+ 20 2.666 10516052 0.854 4-[2-[(1R,4As,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethyl]-2H-furan-5-one 23757051 PubChem C20H30O4 GVRNTWSGBWPJGS-YVKFZJNCSA-N C[C@@]12CCC([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O 437 0.663 716 718 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.1
L-PROLYL-L-THREONINE MSI2A InSource 11.086 314.1707 [M+H]+ 20 1.832 8465698 0.972 Pro-Thr L-prolyl-L-threonine CHEBI:141395 ChEBI C9H16N2O4 GVUVRRPYYDHHGK-VQVTYTSYSA-N [C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)[C@H](O)C 574 0.722 666 733 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.37
2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILE MSI2A InSource 6.036 173.1283 [M+Na]+ 40 2.965 252893 0.491 1,4-Piperazinediacetonitrile 2-[4-(cyanomethyl)piperazino]acetonitrile 258199 PubChem C8H12N4 GWCYWDOCHPHBRW-UHFFFAOYSA-N C1CN(CCN1CC#N)CC#N 685 0.669 766 922 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 6.6
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID MSI2A InSource 0.968 319.2278 [M+H-H2O]+ 20 3.344 98682932 0.962 (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (2E,6E,10Z)-12-hydroxy-6-methyl-10-methylol-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 23872020 PubChem C20H32O4 GWVCYAYKRPLWGK-AAMZJHKISA-N CC(=CCC/C(=CCC/C(=C/CC/C(=C/CO)/CO)/C)/C(=O)O)C 802 0.748 781 807 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 1.78
2-{[(2E)-2-(CYANOMETHYLIDENE)-3-HYDROXY-4,5-DIMETHOXYCYCLOHEXYL]OXY}-4,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE MSI2A InSource 5.901 364.2233 [M+H-C16H25O9N]+ 40 2.17 6226083 0.93 Simmondsin 2'-ferulate 2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate HMDB0035475 HMDB C26H33NO12 GWXJMPVVJCHQIB-USFPABIYSA-N COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC2=CC(OC)=C(O)C=C2)C(=CC#N)C(O)C1OC 899 0.842 928 989 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 5.94
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID MSI2A Regular 1.265 296.0699 [M+H]+ 40 1.956 44354110 0.965 N4-Acetylsulfamethoxazole N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}ethanimidic acid HMDB0013854 HMDB C12H13N3O4S GXPIUNZCALHVBA-UHFFFAOYSA-N CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 664 0.729 790 861 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 1.89
SM 24:0;2O/8:0 MSI2A Regular 4.745 677.5607 [M+H]+ 20 0.325 1434939 0.99 SM 24:0;2O/8:0 MDLB:0446737 MS-DIAL LipidBlast C37H77N2O6P GZDYTPVQPDMITI-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC 576 0.85 977 993 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Phosphosphingolipids 4.16
N-(4-METHOXYPHENYL)UNDEC-10-ENAMIDE MSI2A InSource 1.429 321.1447 [M+H-H2O]+ 40 4.035 1158198 0.878 N-(4-Methoxyphenyl)undec-10-enamide N-(4-methoxyphenyl)undec-10-enamide 1722112 PubChem C18H27NO2 HBBKITXQQTYAAN-UHFFFAOYSA-N COC1=CC=C(C=C1)NC(=O)CCCCCCCCC=C 515 0.797 706 773 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.61
PC 19:1_16:3 MSI2A Regular 3.428 768.5524 [M+H]+ 20 0.488 891351 0.996 PC 19:1_16:3 MDLB:0348859 MS-DIAL LipidBlast C43H78NO8P HBCJRGUBVUIFLC-CEHALBJNNA-N CCCCCCCCCC=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=C/CC=C/CC=C/CC 414 0.791 912 913 LipidBlast-Pos 3.8
ALPHA-LINOLENOYL-EA MSI2A Regular 1.021 322.2738 [M+H]+ 20 3.102 1357897 0.658 Alpha-Linolenoyl ethanolamide (9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide alpha-linolenoyl-EA HMDB0013624 HMDB C20H35NO2 HBJXRRXWHSHZPU-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)NCCO 513 0.694 608 925 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.7
7-METHYL-7H-PURIN-6-AMINE MSI2A InSource 4.562 234.1347 [M+H]+ 40 2.339 15060648 0.89 7-Methyladenine 7-methyl-7H-purin-6-amine HMDB0011614 HMDB C6H7N5 HCGHYQLFMPXSDU-UHFFFAOYSA-N CN1C=NC2=NC=NC(N)=C12 635 0.654 812 957 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 4.2
2,3,7,8,12,13,17,18-OCTAETHYLPORPHYRIN MSI2A InSource 1.115 533.255 [M+H]+ 80 3.367 5050201 0.998 octaethylporphyrin 2,3,7,8,12,13,17,18-octaethylporphyrin CHEBI:52183 ChEBI C36H46N4 HCIIFBHDBOCSAF-MUZKIALCSA-N CCc1c(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC 705 0.804 811 898 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 1.77
1-METHYLISONIPECOTIC ACID MSI2A Regular 6.417 144.1014 [M+H]+ 20 1.144 6823421 0.649 1-Methylpiperidine-4-carboxylic acid 1-methylisonipecotic acid 2736939 PubChem C7H13NO2 HCKNAJXCHMACDN-UHFFFAOYSA-N CN1CCC(CC1)C(=O)O 385 0.757 488 513 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 6.18
KYNURENIC ACID MSI2A InSource 3.499 208.0605 [M+H]+ 20 0.134 29051590 0.981 Kynurenic acid 4-oxo-1,4-dihydroquinoline-2-carboxylic acid Kynurenic acid HMDB0000715 HMDB C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N OC(=O)C1=CC(=O)C2=CC=CC=C2N1 351 0.931 972 999 MONA Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 3.08
1-METHOXY-3-METHYL-9H-CARBAZOLE MSI2A InSource 1.029 180.0807 [M+H-CH4O]+ 80 2.794 1374133 0.646 1-Methoxy-3-methyl-9H-carbazole 1-methoxy-3-methyl-9H-carbazole 375150 PubChem C14H13NO HDETUOZJFUNSKG-UHFFFAOYSA-N CC1=CC2=C(C(=C1)OC)NC3=CC=CC=C32 834 0.89 904 930 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 1.64
LUPININE MSI2A Regular 2.959 170.1537 [M+H]+ 40 3.292 1017977 0.732 lupinine (1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol Lupinine CHEBI:28012 ChEBI C10H19NO HDVAWXXJVMJBAR-VHSXEESVSA-N [H][C@]12CCCCN1CCC[C@H]2CO 638 0.661 729 826 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Lupinine-type alkaloids Lupinine-type alkaloids 3.18
(4S)-4-AMINO-2,2-DIMETHYL-GLUTARIC ACID MSI2A InSource 11.034 175.1072 [M+H-H2O]+ 20 0.531 1863973 0.981 4-Dimethyl-L-glutamic Acid (4S)-4-amino-2,2-dimethyl-glutaric acid 9920505 PubChem C7H13NO4 HDVPVAJBJJYYBO-BYPYZUCNSA-N CC(C)(C[C@@H](C(=O)O)N)C(=O)O 464 0.857 957 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 10.19
6-[2-(3-HYDROXY-2,2,5A-TRIMETHYL-7-METHYLENE-4,5,6,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-6-YL)ETHYL]-2,2,5A,7-TETRAMETHYL-4,5,7,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-3,4,6-TRIOL MSI2A InSource 1.434 419.3156 [M+H-H2O]+ 20 3.837 4928171 0.877 6-[2-(3-Hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,4,6-triol 6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-3,4,6-triol 128964461 PubChem C30H52O6 HDZSDUJHOJLNPT-UHFFFAOYSA-N CC1CCC2C(C1(CCC3C(=C)CCC4C3(CCC(C(O4)(C)C)O)C)O)(CC(C(C(O2)(C)C)O)O)C 727 0.653 735 796 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.96
7-AMINOCLONAZEPAM MSI2A InSource 1.253 286.0739 [M+H]+ 40 3.999 3903931 0.724 7-Aminoclonazepam 7-amino-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-ol 7-aminoclonazepam HMDB0041817 HMDB C15H12ClN3O HEFRPWRJTGLSSV-UHFFFAOYSA-N NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1Cl 937 0.891 942 960 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 2.13
3-AMINO-3-(4-PYRIDYL)PROPIONIC ACID MSI2A InSource 7.556 152.0704 [M+H-C2H4O2]+ 40 1.338 1104893 0.964 3-Amino-3-(pyridin-4-yl)propanoic acid 3-amino-3-(4-pyridyl)propionic acid 22062887 PubChem C8H10N2O2 HELGKMIKUOPFTO-UHFFFAOYSA-N C1=CN=CC=C1C(CC(=O)O)N 679 0.718 905 958 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.86
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A Regular 5.771 510.3542 [M+H]+ 20 1.515 848222 0.811 LysoPE(20:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(icosanoyloxy)propoxy]phosphinic acid HMDB0011511 HMDB C25H52NO7P HEQMDGOBDIGJOC-XMMPIXPASA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN 453 0.698 808 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.12
4,5,6,7-TETRAHYDRO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER MSI2A Regular 2.431 149.0709 [M+H-C2H6O]+ 40 3.223 1122706 0.908 Ethyl 4,5,6,7-tetrahydro-1H-indazole-3-carboxylate 4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid ethyl ester 6624328 PubChem C10H14N2O2 HESKTUHERVMQMI-UHFFFAOYSA-N CCOC(=O)C1=NNC2=C1CCCC2 365 0.654 521 798 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazole carboxylic acids and derivatives 1.56
PE O-16:2_16:1 MSI2A InSource 3.518 672.4967 [M+H]+ 20 1.32 1845038 0.95 PE O-16:2_16:1 MDLB:0395066 MS-DIAL LipidBlast C37H70NO7P HFDIPXXCTNHMLU-AXXCBWFBNA-N CCCCCCC=C/CCCCCCCC(=O)OC(COCCCCCCCCC=C/CC=C/CCC)COP(O)(=O)OCCN 686 0.73 894 960 LipidBlast-Pos 4.18
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL MSI2A InSource 4.392 163.1227 [M+H-H2O]+ 40 2.775 107054315 0.966 rac-4-(Methylamino)-1-(3-pyridyl)-1-butanol 4-(methylamino)-1-(3-pyridyl)butan-1-ol 4071159 PubChem C10H16N2O HGDXAKRZPVKQSZ-UHFFFAOYSA-N CNCCCC(C1=CN=CC=C1)O 969 0.905 973 978 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.46
3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOL-5-OL MSI2A InSource 3.803 310.1551 [M+H-C10H13N]+ 40 3.546 44237209 0.872 roxindole 3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol CHEBI:48558 ChEBI C23H26N2O HGEYJZMMUGWEOT-UHFFFAOYSA-N C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1 715 0.776 790 863 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 2.97
(3R,4S,5R,6R)-2-[(E,2S,3R)-2-AMINO-3-HYDROXY-OCTADEC-4-ENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 5.855 274.201 [M+H-C6H14O7]+ 40 3.626 2478353 0.795 PSYCHOSINE (3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxy-octadec-4-enoxy]-6-methylol-tetrahydropyran-3,4,5-triol 91746255 PubChem C24H47NO7 HHJTWTPUPVQKNA-DXTHLSQKSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O 737 0.755 756 915 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 4.93
(1-PHENYLETHYL)HYDRAZINE MSI2A InSource 2.493 326.2115 [M+H]+ 40 1.597 10801584 0.939 Mebanazine (1-phenylethyl)hydrazine DB09248 DrugBank C8H12N2 HHRZAEJMHSGZNP-UHFFFAOYSA-N CC(NN)C1=CC=CC=C1 931 0.824 957 972 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 2.21
7ALPHA,12ALPHA-DIHYDROXY-5BETA-CHOLESTAN-3-ONE MSI2A InSource 1.538 371.2586 [M+H-3H2O]+ 40 3.961 14087969 0.969 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one LMST04030113 LipidMaps C27H46O3 HHVQPBXBALLUDF-QORHGLQKSA-N C1CC(C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])=O 960 0.939 964 986 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.22
3B-HYDROXY-5-CHOLENOIC ACID MSI2A Regular 0.991 357.2792 [M+H-H2O]+ 40 3.119 5900775 0.977 3b-Hydroxy-5-cholenoic acid (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]pentanoic acid 3b-Hydroxy-5-cholenoic acid HMDB0000308 HMDB C24H38O3 HIAJCGFYHIANNA-QIZZZRFXSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 943 0.899 949 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 1.45
METHYL 9H-PURINE-6-CARBOXYLATE MSI2A InSource 4.651 136.0616 [M+H]+ 80 1.948 50441 0.847 methyl purine-6-carboxylate methyl 9H-purine-6-carboxylate CHEBI:63092 ChEBI C7H6N4O2 HILMMWCZVHCJNL-UHFFFAOYSA-N COC(=O)c1ncnc2[nH]cnc12 406 0.684 823 975 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Purines and purine derivatives 3.72
1-METHYL-3-[(2R)-1-METHYL-2-PYRROLIDINYL]PYRIDIN-1-IUM MSI2A InSource 3.044 178.1225 [Cat-C2H5N]+ 80 2.535 2118489 0.949 1-Methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium 1-methyl-3-[(2R)-1-methyl-2-pyrrolidinyl]pyridin-1-ium 185343 PubChem [C11H17N2]+ HIOROZIUERMMRQ-LLVKDONJSA-N CN1CCC[C@@H]1C2=C[N+](=CC=C2)C 720 0.71 788 815 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 2.91
2,6-DIMETHYLPYRAZINE MSI2A InSource 2.941 137.1067 [M+H]+ 40 2.985 11806306 0.983 2,6-Dimethylpyrazine 2,6-dimethylpyrazine HMDB0035248 HMDB C6H8N2 HJFZAYHYIWGLNL-UHFFFAOYSA-N CC1=CN=CC(C)=N1 689 0.823 754 925 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 2.8
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE MSI2A InSource 1.047 339.1238 [M+H]+ 20 2.196 36747084 0.963 Demethoxycurcumin (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione HMDB0033801 HMDB C20H18O5 HJTVQHVGMGKONQ-LUZURFALSA-N COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C=C2)=CC=C1O 970 0.955 979 980 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.39
PC 18:1_16:2 MSI2A Regular 3.722 756.5533 [M+H]+ 20 0.48 69083338 0.976 PC 18:1_16:2 MDLB:0348211 MS-DIAL LipidBlast C42H78NO8P HKDHEVZNHOLRAY-WISHXTPGNA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCC 414 0.791 912 913 LipidBlast-Pos 3.81
(3AS,8AR)-1,3A,8-TRIMETHYL-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-OL MSI2A InSource 2.344 275.1024 [M+H]+ 40 3.566 2752589 0.864 eseroline (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol CHEBI:48845 ChEBI C13H18N2O HKGWQUVGHPDEBZ-OLZOCXBDSA-N CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21 616 0.658 693 865 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyrroloindoles Pyrroloindoles 3.24
(E)-3-[5-(2,3-DIHYDROXY-3-METHYL-BUTYL)-1-METHYL-IMIDAZOL-4-YL]ACRYLIC ACID METHYL ESTER MSI2A InSource 2.429 199.1076 [M+H-CH6O2]+ 40 3.769 4993769 0.87 Methyl (E)-3-[5-(2,3-dihydroxy-3-methylbutyl)-1-methylimidazol-4-yl]prop-2-enoate (E)-3-[5-(2,3-dihydroxy-3-methyl-butyl)-1-methyl-imidazol-4-yl]acrylic acid methyl ester 102571620 PubChem C13H20N2O4 HKSAAHVGSJQFHP-AATRIKPKSA-N CC(C)(C(CC1=C(N=CN1C)/C=C/C(=O)OC)O)O 729 0.754 777 853 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 1.81
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL MSI2A Regular 0.888 395.3311 [M+H-H2O]+ 40 2.865 2818889 0.946 Doxercalciferol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol DB06410 DrugBank C28H44O2 HKXBNHCUPKIYDM-CGMHZMFXSA-N [H]C(C([H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C([H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C 766 0.789 829 850 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 0.88
1-BENZHYDRYL-3,3-DIFLUORO-AZETIDINE MSI2A InSource 2.468 242.1538 [M+H]+ 20 0 7916788 0.953 1-Benzhydryl-3,3-difluoroazetidine 1-benzhydryl-3,3-difluoro-azetidine 53883113 PubChem C16H15F2N HLEUISXCWOXDRB-UHFFFAOYSA-N C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)(F)F 364 0.689 999 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 3.19
METHYL N-(3,3-DIMETHYLBUTYL)-L-ALPHA-ASPARTYL-L-PHENYLALANINATE MSI2A InSource 4.975 341.1864 [M+H-H2O]+ 40 2.314 4383245 0.907 neotame methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate CHEBI:83503 ChEBI C20H30N2O5 HLIAVLHNDJUHFG-HOTGVXAUSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C 718 0.686 796 837 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 4.46
PC 12:0_24:3 MSI2A Regular 3.493 784.5842 [M+H]+ 20 0.498 41338431 0.983 PC 12:0_24:3 MDLB:0346051 MS-DIAL LipidBlast C44H82NO8P HLMODHFPIXJLOQ-YPKKODKUNA-N CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CCCCCCC 414 0.791 912 913 LipidBlast-Pos NA NA NA NA NA 3.85
NOROXYMORPHONE MSI2A Regular 6.27 288.1227 [M+H]+ 40 3.115 127814192 0.858 noroxymorphone (1S,5R,13R,17S)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one HMDB0061073 HMDB C16H17NO4 HLMSIZPQBSYUNL-IPOQPSJVSA-N [H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3 874 0.83 925 943 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 5.67
PGE1-EA MSI2A InSource 2.33 539.3584 [M+H-H2O]+ 80 3.823 685884 0.539 PGE1-EA N-(9-oxo-11R,15S-dihydroxy-13E-prostenoyl)-ethanolamine PGE1-EA LMFA03010209 LipidMaps C22H39NO5 HLQFDRCTTQBTCE-RCDOCOITSA-N [C@H]1([C@H](C(C[C@H]1O)=O)CCCCCCC(NCCO)=O)/C=C/[C@H](CCCCC)O 612 0.674 708 924 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 2.24
VERBENALIN MSI2A InSource 4.352 121.0646 [M+H-C7H14O6]+ 40 2.245 694853 0.548 Verbenalin LMPR0102070016 LipidMaps C17H24O10 HLXRWTJXGMHOFN-XJSNKYLASA-N O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@]3([C@@](C(=CO2)C(OC)=O)(C(=O)C[C@@H]3C)[H])[H] 741 0.708 799 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 5.01
(4-FLUORO-4-PIPERIDYL)METHANOL MSI2A InSource 5.259 184.1441 [M+H-HF]+ 40 3.269 1698987 0.611 (4-Fluoropiperidin-4-YL)methanol (4-fluoro-4-piperidyl)methanol 55300414 PubChem C6H12FNO HMCPBCNFXXRANL-UHFFFAOYSA-N C1CNCCC1(CO)F 615 0.66 650 788 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 5.82
N-(2-FLURO-ETHYL)-2-METHYL-5Z,8Z,11Z,14Z-EICOSATETRAENOYL AMINE MSI2A Regular 0.956 283.2419 [M+H-C2H8FNO]+ 40 3.121 1553166 0.833 N-(2-fluro-ethyl) 2-methyl-arachidonoyl amine N-(2-fluro-ethyl)-2-methyl-5Z,8Z,11Z,14Z-eicosatetraenoyl amine LMFA08020056 LipidMaps C23H38FNO HMMNZALKMVCHHZ-ZKWNWVNESA-N C(=CC/C=CCCC(C(NCCF)=O)C)C/C=CC/C=CCCCCC 821 0.785 871 898 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 1.84
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2A InSource 12.135 497.1979 [M+H]+ 20 1.74 14877362 0.992 Galbeta1,3GlcNAc N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide 440994 PubChem C14H25NO11 HMQPEDMEOBLSQB-RPHKZZMBSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O 911 0.811 937 985 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 12.32
(2S)-2-ACETAMIDO-3-(1H-INDOL-3-YL)PROPANAMIDE MSI2A InSource 2.752 247.1075 [M+H]+ 20 0.38 109278382 0.972 (2S)-2-acetamido-3-(1H-indol-3-yl)propanamide CHEBI:108588 ChEBI C13H15N3O2 HNGIZKAMDMBRKJ-LBPRGKRZSA-N CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N 437 0.65 964 983 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 3.65
3-(5,6-DIHYDROXYHEPTYL)-4-METHYL-2H-FURAN-5-ONE MSI2A InSource 0.944 211.1325 [M+H-H2O]+ 20 2.417 1676199 0.937 3-(5,6-Dihydroxyheptyl)-4-methyl-2H-furan-5-one 3-(5,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one 45359400 PubChem C12H20O4 HNNQILZBIHECCU-UHFFFAOYSA-N CC1=C(COC1=O)CCCCC(C(C)O)O 358 0.653 507 525 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.37
2-METHYLNICOTINIC ACID MSI2A Regular 2.353 138.0546 [M+H]+ 40 1.709 4410044 0.948 2-Methylnicotinic acid 2-methylnicotinic acid 643373 PubChem C7H7NO2 HNTZKNJGAFJMHQ-UHFFFAOYSA-N CC1=C(C=CC=N1)C(=O)O 580 0.746 817 833 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.34
2-BROMOETHYL(TRIPHENYL)PHOSPHONIUM MSI2A InSource 1.879 291.1298 [Cat]+ 80 1.197 17449731 0.981 NSC264077 2-bromoethyl(triphenyl)phosphonium 498160 PubChem [C20H19BrP]+ HOJNLEGVXFKSJI-UHFFFAOYSA-N C1=CC=C(C=C1)[P+](CCBr)(C2=CC=CC=C2)C3=CC=CC=C3 789 0.75 932 938 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylphosphines and derivatives Phenylphosphines and derivatives 2.3
2-BENZOYLOXYETHYL(TRIMETHYL)AMMONIUM MSI2A InSource 2.593 238.1431 [M]+ 20 0.308 640213 0.904 Benzoylcholine 2-benzoyloxyethyl(trimethyl)ammonium 16632 PubChem C12H18NO2 HOPVGFKDVOOCHD-UHFFFAOYSA-N C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 536 0.676 951 957 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 3.48
(6AS)-2,10-DIMETHOXY-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLINE-1,9-DIOL MSI2A InSource 3.384 342.17 [M+H]+ 40 3.488 10200317 0.77 NORISOBOLDINE (6aS)-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol 14539911 PubChem C18H19NO4 HORZNQYQXBFWNZ-LBPRGKRZSA-N COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O 852 0.8 888 961 NIST17 MSMS Organic compounds Alkaloids and derivatives Aporphines NA Aporphines 3.9
SENKIRKINE MSI2A InSource 3.953 150.0909 [M+H-C10H16O5]+ 80 2.93 164116361 0.944 Senkirkine Senkirkine CHEBI:9111 ChEBI C19H27NO6 HPDHKHMHQGCNPE-QLJRNOHWSA-N CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 760 0.73 762 795 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 3.25
N-OLEOYL GLYCINE MSI2A InSource 1.6 340.285 [M+H]+ 20 2.635 5983229 0.969 Oleoyl glycine 2-[(9Z)-octadec-9-enamido]acetic acid N-oleoyl glycine HMDB0013631 HMDB C20H37NO3 HPFXACZRFJDURI-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCC(=O)NCC(O)=O 931 0.902 958 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.97
[1-(7H-PURIN-6-YL)-4-PIPERIDYL]AMINE MSI2A InSource 4.184 220.119 [M+H]+ 40 3.209 4163832 0.774 1-(9H-Purin-6-yl)piperidin-4-amine [1-(7H-purin-6-yl)-4-piperidyl]amine 24701731 PubChem C10H14N6 HPTRRFNSSSRNEL-UHFFFAOYSA-N C1CN(CCC1N)C2=NC=NC3=C2NC=N3 682 0.778 797 925 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 4.85
(1R,15R,17S,18S)-17-ETHYL-7-METHOXY-3,13-DIAZAPENTACYCLO[13.3.1.02,10.04,9.013,18]NONADECA-2(10),4(9),5,7-TETRAENE MSI2A InSource 3.027 200.1068 [M+H]+ 80 3.679 3950842 0.699 IBOGAINE (1R,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene 197060 PubChem C20H26N2O HSIBGVUMFOSJPD-CFDPKNGZSA-N CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC 596 0.682 708 762 NIST17 MSMS Organic compounds Alkaloids and derivatives Ibogan-type alkaloids NA Ibogan-type alkaloids 3.04
[6-(DIFLUOROMETHOXY)-3-PYRIDYL]METHYLAMINE MSI2A InSource 3.717 125.0705 [M+H-CF2]+ 20 1.949 2789970 0.998 (6-(Difluoromethoxy)pyridin-3-yl)methanamine [6-(difluoromethoxy)-3-pyridyl]methylamine 69007380 PubChem C7H8F2N2O HSOFZBGNUGJSBV-UHFFFAOYSA-N C1=CC(=NC=C1CN)OC(F)F 478 0.67 650 761 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.63
N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]CYCLOPROPANECARBOXAMIDE MSI2A Regular 2.203 242.1175 [M+H-NH3]+ 40 3.396 6162230 0.772 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide 2877 PubChem C15H18N2O2 HSOHROOUHRUSJR-UHFFFAOYSA-N COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3CC3 619 0.791 762 782 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 1.59
L-LEUCYL-L-ALANINE MSI2A Regular 9.065 203.1387 [M+H]+ 20 0.627 13394221 0.969 Leu-Ala L-leucyl-L-alanine CHEBI:73527 ChEBI C9H18N2O3 HSQGMTRYSIHDAC-BQBZGAKWSA-N CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O 221 0.65 934 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.44
L-HISTIDYL-L-TYROSINE MSI2A InSource 11.648 636.2781 [M+H]+ 40 2.554 2012436 0.974 His-Tyr L-histidyl-L-tyrosine CHEBI:74059 ChEBI C15H18N4O4 HTOOKGDPMXSJSY-STQMWFEESA-N N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 751 0.654 807 900 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.34
[(1S,5R)-9-METHYL-9-AZABICYCLO[3.3.1]NONAN-3-YL]AMINE MSI2A Regular 2.491 138.1275 [M+H-NH3]+ 40 3.012 8628856 0.841 Endo-3-amine-9-methyl-9-azabicyclo[3,3,1]nonane [(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amine 11008150 PubChem C9H18N2 HTZWHTQVHWHSHN-CBLAIPOGSA-N CN1[C@@H]2CCC[C@H]1CC(C2)N 723 0.698 747 787 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.39
SINAPINE MSI2A InSource 2.884 310.1647 [Cat]+ 40 3.039 755425808 0.968 Sinapine (2-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium Sinapine HMDB0029379 HMDB C16H24NO5 HUJXHFRXWWGYQH-UHFFFAOYSA-O COC1=CC(C=C/C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O 969 0.87 973 978 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.73
2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL-(1->3)-[ALPHA-L-FUCOPYRANOSYL-(1->2)]-D-GALACTOPYRANOSE MSI2A InSource 11.405 436.2295 [M+H]+ 20 2.001 6574718 0.994 alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-D-galactopyranose CHEBI:35930 ChEBI C20H35NO15 HUMHYXGDUOGHTG-HEZXSMHISA-N C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O 742 0.679 787 998 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.16
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [2-HYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-PROPYL] ESTER MSI2A Regular 1.683 532.3484 [M+NH4]+ 20 2.843 2541676 0.989 [2-Hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [2-hydroxy-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-propyl] ester 44715454 PubChem C27H46O9 HUSISCNTLUEZCN-PDBXOOCHSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O 363 0.724 714 743 MONA Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosylmonoradylglycerols 2.57
N-[6,6-DIMETHYL-5-(1-METHYLPIPERIDINE-4-CARBONYL)-1H,4H,5H,6H-PYRROLO[3,4-C]PYRAZOL-3-YL]-3-METHYLBUTANIMIDIC ACID MSI2A InSource 2.5 191.1542 [M+H-C12H20N4O]+ 40 2.88 3381587 0.928 PHA-793887 N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanimidic acid DB12686 DrugBank C19H31N5O2 HUXYBQXJVXOMKX-UHFFFAOYSA-N CC(C)CC(O)=NC1=NNC2=C1CN(C(=O)C1CCN(C)CC1)C2(C)C 727 0.741 745 824 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxamides 3.11
2-[(2E,5E)-3,7-DIMETHYLOCTA-2,5-DIENYL]-6-HYDROXY-5-METHYL-3-PROPYL-1H-PYRIDIN-4-ONE MSI2A InSource 2.322 166.0861 [M+H-C6H12]+ 40 3.331 905641 0.912 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-4-pyridone 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-1H-pyridin-4-one 38988283 PubChem C19H29NO2 HVAVEUHAOCVIPN-DTCTWCMCSA-N CCCC1=C(NC(=C(C1=O)C)O)C/C=C(C)/C/C=C/C(C)C 643 0.713 774 825 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Pyridinones 1.41
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID MSI2A Regular 0.994 187.1481 [M+H-CH4O3]+ 40 2.801 4165679 0.979 8-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 8-hydroxy-2,10,10-trimethyl-tricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 128963627 PubChem C15H22O3 HVBQZYOWNDKXFI-UHFFFAOYSA-N CC1CCC2C13CC(CC3(C=C2C(=O)O)O)(C)C 945 0.899 956 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Triquinane sesquiterpenoids 1.67
(2S,3S,4S,5R,6S)-6-[2-ETHOXY-4-[2-KETO-2-[[(1S)-3-METHYL-1-(2-PIPERIDINOPHENYL)BUTYL]AMINO]ETHYL]BENZOYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 4.613 392.2437 [M+H-C6H8O6]+ 80 3.082 10587329 0.962 UNII-BTH5V4730Z (2S,3S,4S,5R,6S)-6-[2-ethoxy-4-[2-keto-2-[[(1S)-3-methyl-1-(2-piperidinophenyl)butyl]amino]ethyl]benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 71751995 PubChem C33H44N2O10 HVHBBHOYIACRHO-GKKNLZSLSA-N CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 670 0.73 752 885 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 4.11
PE O-15:1_15:0 MSI2A InSource 3.932 648.4967 [M+H]+ 20 1.347 1310791 1 PE O-15:1_15:0 MDLB:0394800 MS-DIAL LipidBlast C35H70NO7P HVSMKLMAERMQOL-QBFSEMIENA-N CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=C/CCCCC)COP(O)(=O)OCCN 687 0.738 891 964 LipidBlast-Pos NA NA NA NA NA 4.26
5-METHYLPICOLINIC ACID MSI2A InSource 3.378 156.0653 [M+H]+ 20 1.339 9667837 0.698 5-Methylpicolinic acid 5-methylpicolinic acid 199575 PubChem C7H7NO2 HWMYXZFRJDEBKC-UHFFFAOYSA-N CC1=CN=C(C=C1)C(=O)O 226 0.727 373 975 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 3.51
4-AMINO-1-METHYL-1,2-DIHYDROPYRIMIDIN-2-ONE MSI2A InSource 4.177 126.066 [M+H]+ 40 2.422 330502 0.928 1-Methylcytosine 4-amino-1-methyl-1,2-dihydropyrimidin-2-one DB04314 DrugBank C5H7N3O HWPZZUQOWRWFDB-UHFFFAOYSA-N CN1C=CC(N)=NC1=O 416 0.686 627 794 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 4.42
(3-METHYL-4-PYRROLIDINO-PHENYL)AMINE MSI2A Regular 2.141 177.1389 [M+H]+ 80 3.494 3784102 0.955 3-Methyl-4-(pyrrolidin-1-yl)aniline (3-methyl-4-pyrrolidino-phenyl)amine 85277 PubChem C11H16N2 HXGBHCCAZHQXQV-UHFFFAOYSA-N CC1=C(C=CC(=C1)N)N2CCCC2 655 0.658 739 790 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 1.45
(2R)-3-MERCAPTO-2-[[(2S)-PROLYL]AMINO]PROPIONIC ACID MSI2A InSource 9.121 116.0704 [M+H]+ 40 0.324 8818015 0.983 prolyl-cysteine (2R)-3-mercapto-2-[[(2S)-prolyl]amino]propionic acid 44467438 PubChem C8H14N2O3S HXNYBZQLBWIADP-WDSKDSINSA-N C1C[C@H](NC1)C(=O)N[C@@H](CS)C(=O)O 609 0.691 999 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.65
1-METHYLBENZOTRIAZOLE MSI2A InSource 2.682 121.966 [M+H]+ 40 2.336 40768 0.58 1-Methylbenzotriazole 1-methylbenzotriazole 25902 PubChem C7H7N3 HXQHRUJXQJEGER-UHFFFAOYSA-N CN1C2=CC=CC=C2N=N1 613 0.661 829 887 MONA Organic compounds Organoheterocyclic compounds Benzotriazoles Benzotriazoles 1.71
PALMITOYL-EA MSI2A InSource 0.986 300.2897 [M+H]+ 20 1.592 87067221 0.975 Palmitoylethanolamide N-(2-hydroxyethyl)hexadecanamide Palmitoyl-EA HMDB0002100 HMDB C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCO 979 0.779 987 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 1.9
5-(2-CARBAMOYLPYRROLIDINO)-5-KETO-4-(PYROGLUTAMOYLAMINO)VALERIC ACID MSI2A InSource 9.058 227.1025 [M+H]+ 40 1.016 27824338 0.963 Fertilization promoting peptide 5-(2-carbamoylpyrrolidino)-5-keto-4-(pyroglutamoylamino)valeric acid 4267593 PubChem C15H22N4O6 HYZBGWLLSXSYLX-UHFFFAOYSA-N C1CC(N(C1)C(=O)C(CCC(=O)O)NC(=O)C2CCC(=O)N2)C(=O)N 602 0.796 994 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.79
2-ACETAMIDO-3-METHYL-BUTYRIC ACID (3-KETO-6,6,9A-TRIMETHYL-5,5A,7,8,9,9B-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL) ESTER MSI2A InSource 2.003 450.3581 [M+H]+ 40 2.969 763490 0.956 (6,6,9a-Trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate 2-acetamido-3-methyl-butyric acid (3-keto-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benz[e]isobenzofuran-9-yl) ester 75368727 PubChem C22H33NO5 HZCZALMQVYCUGC-UHFFFAOYSA-N CC(C)C(C(=O)OC1CCC(C2C1(C3COC(=O)C3=CC2)C)(C)C)NC(=O)C 816 0.745 863 934 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 1.56
L-VALYL-L-ARGININE MSI2A InSource 12.757 373.256 [M+H]+ 40 1.058 3263663 0.966 Val-Arg L-valyl-L-arginine CHEBI:73711 ChEBI C11H23N5O3 IBIDRSSEHFLGSD-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 826 0.697 925 948 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.08
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID MSI2A Regular 1.717 293.211 [M+H-2H2O]+ 20 3.873 2558641 0.8 (12Z,15Z)-7,9,10-tris(oxidanyl)octadeca-12,15-dienoic acid (12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid 129008999 PubChem C18H32O5 IBLXFNHKLIKPIE-UBCGXMOYSA-N CC/C=CC/C=CCC(C(CC(CCCCCC(=O)O)O)O)O 812 0.775 774 895 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 2.33
SALSOLINOL MSI2A InSource 4.237 260.0584 [M+H]+ 40 2.457 25422613 0.902 Salsolinol (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol Salsolinol HMDB0042012 HMDB C10H13NO2 IBRKLUSXDYATLG-LURJTMIESA-N [H][C@@]1(C)NCCC2=CC(O)=C(O)C=C12 886 0.835 917 965 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines NA Tetrahydroisoquinolines 4.62
SOYASAPONIN II MSI2A InSource 4.007 416.3072 [M+Na]+ 40 3.973 2558302 0.891 Soyasaponin II CHEBI:29679 ChEBI C47H76O17 IBZLICPLPYSFNZ-IVWMTKFPSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1O 720 0.769 786 892 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 4.87
OXYMETHOLONE MSI2A InSource 1.685 417.3772 [M+H]+ 40 2.173 5207310 0.672 Oxymetholone (1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one DB06412 DrugBank C21H32O3 ICMWWNHDUZJFDW-DHODBPELSA-N [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C(C[C@]12C)=C/O 562 0.653 697 714 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.32
2-BENZYLMALONIC ACID DIETHYL ESTER MSI2A InSource 1.017 130.1588 [M+H-C2H6O]+ 40 2.395 511755 0.875 Diethyl benzylmalonate 2-benzylmalonic acid diethyl ester 69090 PubChem C14H18O4 ICZLTZWATFXDLP-UHFFFAOYSA-N CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC 863 0.729 905 956 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.12
L-HISTIDYL-L-ISOLEUCINE MSI2A InSource 10.362 366.2133 [M+H]+ 20 1.873 47891179 0.734 His-Ile L-histidyl-L-isoleucine CHEBI:141437 ChEBI C12H20N4O3 IDXZDKMBEXLFMB-HGNGGELXSA-N C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC 859 0.742 911 958 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.68
1-AMINO-3-(P-TOLYL)THIOUREA MSI2A InSource 2.458 241.1518 [M+H-CH2N2S]+ 40 3.184 36015686 0.979 4-(4-Methylphenyl)-3-thiosemicarbazide 1-amino-3-(p-tolyl)thiourea 737132 PubChem C8H11N3S IEAWRKQVDLFINI-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=S)NN 559 0.713 668 822 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Toluenes 2.3
TRIMETHOPRIM MSI2A InSource 4.66 277.1294 [M+H]+ 40 3.428 134091605 0.963 Trimethoprim 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine Trimethoprim HMDB0014583 HMDB C14H18N4O3 IEDVJHCEMCRBQM-UHFFFAOYSA-N COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC 711 0.771 817 847 NIST17 MSMS Organic compounds Benzenoids Phenol ethers Anisoles Anisoles 4.19
L-PHENYLALANYL-L-VALINE MSI2A InSource 7.403 265.1545 [M+H]+ 20 0.666 1168681 0.886 Phe-Val L-phenylalanyl-L-valine CHEBI:73638 ChEBI C14H20N2O3 IEHDJWSAXBGJIP-RYUDHWBXSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 696 0.847 977 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.12
1,3-DIHYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 0.996 263.2367 [M+H-C3H8O3]+ 20 3.47 1483852 0.959 MG(0:0/18:2(9Z,12Z)/0:0) 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0011538 HMDB C21H38O4 IEPGNWMPIFDNSD-HZJYTTRNSA-N [H]C(CO)(CO)OC(=O)CCCCCCCC=C/CC=C/CCCCC 872 0.881 877 925 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.3
PE 10:0_19:0 MSI2A Regular 4.102 650.4761 [M+H]+ 20 0 4185495 0.915 PE 10:0_19:0 MDLB:0379331 MS-DIAL LipidBlast C34H68NO8P IEZGHYLYQYBGIF-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(O)(=O)OCCN 525 0.698 950 953 LipidBlast-Pos 4.48
N-[3-(DIMETHYLAMINO)PROPYL]MYRISTAMIDE MSI2A InSource 2.816 343.2595 [M+H-C2H7N]+ 20 2.008 1805248 0.988 Tetradecanamide, N-[3-(dimethylamino)propyl]- N-[3-(dimethylamino)propyl]myristamide 170759 PubChem C19H40N2O IFYDWYVPVAMGRO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCCN(C)C 364 0.712 554 724 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 3.3
CAR(4:0(3ME)) MSI2A Regular 4.716 246.1697 [M+H]+ 40 0.982 86943234 0.968 isovaleryl-L-carnitine (3R)-3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR(4:0(3Me)) LMFA07070077 LipidMaps C12H23NO4 IGQBPDJNUXPEMT-SNVBAGLBSA-N [N+](C[C@@H](CC([O-])=O)OC(CC(C)C)=O)(C)(C)C 658 0.828 971 997 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 4.82
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 4.817 246.1698 [M+H]+ 20 1.357 3393593 0.947 (R)-2-methylbutyrylcarnitine (3R)-3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CHEBI:84840 ChEBI C12H23NO4 IHCPDBBYTYJYIL-QVDQXJPCSA-N CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 901 0.945 991 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 4.64
1H-INDOL-2-AMINE MSI2A InSource 1.118 162.0549 [M+H]+ 40 3.065 618100 0.791 1H-indol-2-amine 1H-indol-2-amine CHEBI:33066 ChEBI C8H8N2 IHWDSEPNZDYMNF-UHFFFAOYSA-N Nc1cc2ccccc2[nH]1 695 0.781 781 916 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 1.92
HEXAETHYLENE GLYCOL MSI2A InSource 4.735 586.3628 [M+H]+ 20 2.963 20119682 0.317 PEG.6 3,6,9,12,15-pentaoxaheptadecane-1,17-diol Hexaethylene glycol HMDB0061822 HMDB C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCO 679 0.695 759 953 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.72
(5Z,8Z,11Z,14Z)-N-(4-HYDROXYPHENYL)EICOSA-5,8,11,14-TETRAENAMIDE MSI2A InSource 0.988 361.1066 [M+H]+ 40 3.447 423258 0.665 AM 404 (5Z,8Z,11Z,14Z)-N-(4-hydroxyphenyl)eicosa-5,8,11,14-tetraenamide 6604822 PubChem C26H37NO2 IJBZOOZRAXHERC-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC1=CC=C(C=C1)O 585 0.691 708 876 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.61
1-TRIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A Regular 6.236 412.2458 [M+H]+ 20 0.845 2430241 0.973 PE(13:0/0:0) 1-tridecanoyl-sn-glycero-3-phosphoethanolamine LMGP02050007 LipidMaps C18H38NO7P IJTWJFQIBBDJJI-QGZVFWFLSA-N [C@](COC(=O)CCCCCCCCCCCC)(O)([H])COP(OCCN)(O)=O 532 0.654 901 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.25
GLYCYL-L-LYSINE MSI2A InSource 14.551 204.1334 [M+H]+ 20 2.408 121288 0.697 Gly-Lys glycyl-L-lysine CHEBI:73909 ChEBI C8H17N3O3 IKAIKUBBJHFNBZ-LURJTMIESA-N NCCCC[C@H](NC(=O)CN)C(O)=O 423 0.738 760 926 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.67
[1,1'-BIPHENYL]-2,2'-DIOL MSI2A InSource 1.006 314.1754 [M+H]+ 40 2.228 43069624 0.991 biphenyl-2,2'-diol [1,1'-biphenyl]-2,2'-diol CHEBI:28970 ChEBI C12H10O2 IMHDGJOMLMDPJN-UHFFFAOYSA-N C1(C2=CC=CC=C2O)=CC=CC=C1O 679 0.673 866 914 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 1.48
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE MSI2A InSource 0.972 331.238 [M+H]+ 80 3.022 5848461 0.996 Sclareolide (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one 929262 PubChem C16H26O2 IMKJGXCIJJXALX-SHUKQUCYSA-N C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C 756 0.755 814 955 NIST17 MSMS Organic compounds Organoheterocyclic compounds Naphthofurans NA Naphthofurans 1.41
L-TRYPTOPHYL-L-PHENYLALANINE MSI2A InSource 6.184 352.1651 [M+H]+ 20 2.003 4674218 0.938 Trp-Phe L-tryptophyl-L-phenylalanine CHEBI:74874 ChEBI C20H21N3O3 IMMPMHKLUUZKAZ-WMZOPIPTSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 981 0.915 983 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.85
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID MSI2A InSource 0.881 313.2734 [2M+H]+ 20 3.827 3853379 0.977 9,10-epoxyoctadecanoic acid 8-(3-octyloxiran-2-yl)octanoic acid HMDB0061650 HMDB C18H34O3 IMYZYCNQZDBZBQ-UHFFFAOYSA-N CCCCCCCCC1OC1CCCCCCCC(O)=O 898 0.829 888 924 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.55
1-[(7-ISOAMYL-2,6-DIKETO-1,3-DIMETHYL-PURIN-8-YL)METHYL]ISONIPECOTAMIDE MSI2A InSource 2.81 151.0805 [M+H-C6H12N2O]+ 80 2.859 1164479 0.318 Chembl3416554 1-[(7-isoamyl-2,6-diketo-1,3-dimethyl-purin-8-yl)methyl]isonipecotamide 4860011 PubChem C19H30N6O3 IOCDTSBNIYANHP-UHFFFAOYSA-N CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N 315 0.688 460 747 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 3.4
7A-HYDROXY-CHOLESTENE-3-ONE MSI2A Regular 0.912 383.3317 [M+H-H2O]+ 40 3.688 944887 1 7a-Hydroxy-cholestene-3-one (1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one HMDB0001993 HMDB C27H44O2 IOIZWEJGGCZDOL-RQDYSCIWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C 860 0.863 900 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.39
N-(3,4-DIHYDROXYPHENYL)ACETAMIDE MSI2A Regular 2.333 126.0546 [M+H-C2H2O]+ 20 1.399 7483501 0.716 3-Hydroxyacetaminophen N-(3,4-dihydroxyphenyl)acetamide 161950 PubChem C8H9NO3 IPFBMHOMTSBTSU-UHFFFAOYSA-N CC(=O)NC1=CC(=C(C=C1)O)O 284 0.74 814 902 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2.62
(2S)-2-[[(2R,3R)-2-AMINO-3-HYDROXY-BUTANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A InSource 8.836 267.1337 [M+H]+ 40 2.418 5423688 0.966 (2S)-2-[[(2R,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-phenylpropanoic acid (2S)-2-[[(2R,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propionic acid 92211176 PubChem C13H18N2O4 IQHUITKNHOKGFC-DVVUODLYSA-N C[C@H]([C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O 679 0.732 774 973 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.72
1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACID MSI2A InSource 3.082 211.1439 [M+H]+ 40 1.851 1799450 0.798 1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid 1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)sulfonylisonipecotic acid 7174608 PubChem C13H21N3O4S IQLHRFVHVIEJGI-UHFFFAOYSA-N CCN1C(=C(C(=N1)C)S(=O)(=O)N2CCC(CC2)C(=O)O)C 423 0.661 629 719 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 2.1
(5Z,8Z,11Z,14Z)-N-(2-KETO-4-METHYL-CHROMEN-7-YL)EICOSA-5,8,11,14-TETRAENAMIDE MSI2A InSource 2.263 235.1076 [M+H-C20H30O]+ 40 3.446 919930 0.506 AMC Arachidonoyl Amide (5Z,8Z,11Z,14Z)-N-(2-keto-4-methyl-chromen-7-yl)eicosa-5,8,11,14-tetraenamide 16218957 PubChem C30H39NO3 IQPBUDMTXHWSHB-ZKWNWVNESA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C 647 0.718 745 883 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives NA Coumarins and derivatives 1.55
7-CHLORO-5-(CYCLOHEX-1-EN-1-YL)-1-METHYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-2-ONE MSI2A InSource 2.117 331.1655 [M+H]+ 40 4.23 2840447 0.887 Tetrazepam 7-chloro-5-(cyclohex-1-en-1-yl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one HMDB0042029 HMDB C16H17ClN2O IQWYAQCHYZHJOS-UHFFFAOYSA-N CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1 470 0.728 664 755 MONA Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 1.72
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOYL AMINE MSI2A Regular 3.012 410.2904 [M+H-H2O]+ 40 2.59 11055349 0.998 PGF2alpha-dihydroxypropanylamine N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine LMFA03010193 LipidMaps C23H41NO6 IRAOUIWKWHBHDC-GKUWGJHRSA-N [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=CCCCC(NC(CO)CO)=O)/C=C/[C@H](CCCCC)O 360 0.662 658 708 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 2.71
4-METHOXYISOCARBOSTYRIL MSI2A Regular 1.26 176.0705 [M+H]+ 40 2.122 647082 0.896 1(2H)-Isoquinolinone, 4-methoxy- 4-methoxyisocarbostyril 21821105 PubChem C10H9NO2 ITVVDKFBWYVGPV-UHFFFAOYSA-N COC1=CNC(=O)C2=CC=CC=C21 836 0.757 892 947 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Isoquinolones and derivatives Isoquinolones and derivatives 1.67
(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDE MSI2A InSource 0.907 356.2225 [M+H]+ 20 2.786 22089260 0.981 (2E,4E,6E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide (2E,4E,6E)-11-(1,3-benzodioxol-5-yl)-N-isobutyl-undeca-2,4,6-trienamide 124875718 PubChem C22H29NO3 ITXVWRWWWSDXOY-HNZFQPFYSA-N CC(C)CNC(=O)/C=C/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2 953 0.914 967 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 1.45
(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOL MSI2A InSource 4.308 432.3465 [M+H]+ 20 0.324 5319901 0.859 (2S,6S,10S,15S,20S,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol 5320445 PubChem C27H45NO3 IUKLSMSEHKDIIP-YFOFEFMNSA-N C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)O)(C)O 330 0.699 956 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids 3.5
8-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-1-METHYL-2-QUINOLINONE MSI2A InSource 1.818 274.0707 [M+H-2H2O]+ 80 4.488 2002695 0.624 8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methyl-2-quinolinone CHEBI:91737 ChEBI C16H21NO5 IUPYLWAXGAJZQC-UHFFFAOYSA-N CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O 525 0.709 672 811 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.86
PE O-18:1_22:6 MSI2A InSource 3.275 776.5533 [M+H]+ 20 1.177 413578 0.963 PE O-18:1_22:6 MDLB:0395695 MS-DIAL LipidBlast C45H78NO7P IVBLZGVNSKPGOR-XAJDCCMMNA-N CCCCCCCCC=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 703 0.808 904 959 LipidBlast-Pos 4.15
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID MSI2A Regular 1.974 385.3109 [M+H-H2O]+ 40 3.591 4553752 0.996 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 2-hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 23983732 PubChem C26H42O3 IVDXTHICTYHUOZ-QXMHVHEDSA-N CCCCCCCCCC/C=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 327 0.739 584 649 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 1.28
CALUSTERONE MSI2A InSource 1.695 307.2419 [M+H-2H2O]+ 40 3.77 583674 1 Calusterone (1S,2R,9S,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Calusterone HMDB0004627 HMDB C21H32O2 IVFYLRMMHVYGJH-PVPPCFLZSA-N [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](C)CC2=CC(=O)CC[C@]12C 884 0.884 913 952 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.42
(Z)-4-ACETOXY-2-METHYLOL-BUT-2-ENOIC ACID [2-(1-CARBOMETHOXYVINYL)-3-HYDROXY-5-METHYL-4-(1-METHYLOLVINYL)-5-VINYL-CYCLOHEXYL] ESTER MSI2A Regular 1.623 453.2104 [M+H]+ 40 3.278 256183 1 MCULE-8523582209 (Z)-4-acetoxy-2-methylol-but-2-enoic acid [2-(1-carbomethoxyvinyl)-3-hydroxy-5-methyl-4-(1-methylolvinyl)-5-vinyl-cyclohexyl] ester 71694452 PubChem C23H32O9 IWDKJDOUWOTZPS-PXNMLYILSA-N CC(=O)OC/C=C(/CO)C(=O)OC1CC(C(C(C1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C 472 0.675 695 810 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Elemane sesquiterpenoids 2.1
(E)-1-(3,4-DIHYDROXYPHENYL)-7-(4-HYDROXYPHENYL)HEPT-4-EN-3-ONE MSI2A InSource 1.19 278.1749 [M+H]+ 40 2.571 110988292 0.971 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one 11570978 PubChem C19H20O4 IWGKJEFGMDTVIL-DUXPYHPUSA-N C1=CC(=CC=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)O)O 727 0.659 795 926 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.81
5-(1-ADAMANTYLMETHYLAMINO)PENTYL-TRIMETHYL-AMMONIUM MSI2A InSource 3.422 365.3532 [Cat+H]2+ 40 2.478 594293 0.78 N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium 5-(1-adamantylmethylamino)pentyl-trimethyl-ammonium 3248290 PubChem [C19H37N2]+ IWYZMMIPAJDJBN-UHFFFAOYSA-N C[N+](C)(C)CCCCCNCC12CC3CC(C1)CC(C3)C2 521 0.668 771 872 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts 2.63
(2R,7R,8R,9R,10S,20S)-7,8,9,19-TETRAHYDROXY-2,6,10,17-TETRAMETHYL-6,17-DIMETHYLOL-HEXACYCLO[12.8.1.01,14.02,11.05,10.015,20]TRICOS-12-ENE-20-CARBOXYLIC ACID MSI2A InSource 4.641 494.3482 [M+Na]+ 40 3.557 367521 0.904 (2R,7R,8R,9R,10S,20S)-7,8,9,19-Tetrahydroxy-6,17-bis(hydroxymethyl)-2,6,10,17-tetramethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid (2R,7R,8R,9R,10S,20S)-7,8,9,19-tetrahydroxy-2,6,10,17-tetramethyl-6,17-dimethylol-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid 45359600 PubChem C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N C[C@@]12CCC3[C@@](C1C=CC45C2(C4)CC[C@@]6(C5CC(CC6O)(C)CO)C(=O)O)([C@H]([C@H]([C@@H](C3(C)CO)O)O)O)C 643 0.725 771 864 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Scalarane sesterterpenoids 4.17
PC 9:0_26:1 MSI2A Regular 3.646 774.5995 [M+H]+ 20 0.504 5777867 0.999 PC 9:0_26:1 MDLB:0373395 MS-DIAL LipidBlast C43H84NO8P IXSLYSDUVFGYKH-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 408 0.791 912 913 LipidBlast-Pos 3.95
[5-(M-TOLYL)-1,3,4-OXADIAZOL-2-YL]AMINE MSI2A InSource 2.484 241.1521 [M+H-CHNO]+ 40 3.084 11011960 0.99 5-(3-Methylphenyl)-1,3,4-oxadiazol-2-amine [5-(m-tolyl)-1,3,4-oxadiazol-2-yl]amine 3905457 PubChem C9H9N3O IYHZYSITDCSNBQ-UHFFFAOYSA-N CC1=CC(=CC=C1)C2=NN=C(O2)N 579 0.7 692 771 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Toluenes 1.9
17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2A Regular 2.589 398.3418 [M+H-H2O]+ 80 2.52 74353029 0.976 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)-1-oxidanyl-ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 17-[1-hydroxy-1-(5-methyl-2-piperidyl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 73743978 PubChem C27H45NO2 IYNBEJALSUEFDB-UHFFFAOYSA-N CC1CCC(NC1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O 668 0.753 789 806 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids 22,26-epiminocholestanes 3.48
4-AMINO-2-METHYL-BENZAMIDE MSI2A InSource 2.482 240.1497 [M+H]+ 40 2.648 440098 0.899 4-Amino-2-methylbenzamide 4-amino-2-methyl-benzamide 23068206 PubChem C8H10N2O IYQCSEZUPXDMGS-UHFFFAOYSA-N CC1=C(C=CC(=C1)N)C(=O)N 679 0.674 784 883 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 2.86
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE MSI2A InSource 1.001 369.1337 [M+H]+ 40 2.507 140847483 0.974 Cyclocurcumin 2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydro-2H-pyran-4-one HMDB0033086 HMDB C21H20O6 IZLBLUIBVMGMIY-ZZXKWVIFSA-N COC1=C(O)C=CC(C=CC2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1 930 0.874 968 968 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.29
LATHOSTEROL MSI2A Regular 0.922 369.352 [M+H-H2O]+ 40 2.882 7179429 0.996 Lathosterol (1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-9-en-5-ol Lathosterol HMDB0001170 HMDB C27H46O IZVFFXVYBHFIHY-SKCNUYALSA-N [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C 952 0.892 963 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.11
[2-(M-TOLYL)-1,3-BENZOXAZOL-5-YL]AMINE MSI2A InSource 1.696 305.3029 [M+H-C8H7N]+ 80 0.915 8824982 0.98 2-(3-Methylphenyl)-1,3-benzoxazol-5-amine [2-(m-tolyl)-1,3-benzoxazol-5-yl]amine 721878 PubChem C14H12N2O IZYUYEILENMPDT-UHFFFAOYSA-N CC1=CC(=CC=C1)C2=NC3=C(O2)C=CC(=C3)N 617 0.651 948 984 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Oxazoles Phenyl-1,3-oxazoles 1.61
DEMISSIDINE MSI2A InSource 2.426 400.3575 [M+H]+ 80 2.235 16744741 0.954 Demissidine solanidan-3beta-ol Demissidine LMST01150001 LipidMaps C27H45NO JALVTHFTYRPDMB-HRRTYWNUSA-N C1C[C@@H](C[C@@]2(CC[C@@]3([C@](CC[C@]4([C@]3(C[C@H]5[C@@H]4[C@@H]([C@@]6(N5C[C@H](CC6)C)[H])C)[H])C)([C@@]12C)[H])[H])[H])O 783 0.86 914 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Solanidines and derivatives 2.59
2-AZASPIRO[4.5]DECAN-3-ONE MSI2A InSource 1.163 307.238 [2M+H]+ 20 0.236 63477654 0.928 2-Azaspiro[4.5]decan-3-one 2-azaspiro[4.5]decan-3-one 47457 PubChem C9H15NO JAWPQJDOQPSNIQ-UHFFFAOYSA-N C1CCC2(CC1)CC(=O)NC2 356 0.818 982 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives NA Azaspirodecane derivatives 1.86
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE MSI2A InSource 9.281 223.1075 [M+H]+ 20 1.064 32840645 0.977 Gly-Phe zwitterion (2S)-2-(2-azaniumylacetamido)-3-phenylpropanoate CHEBI:133047 ChEBI C11H14N2O3 JBCLFWXMTIKCCB-VIFPVBQESA-N [NH3+]CC(=O)N[C@H](C(=O)[O-])CC=1C=CC=CC1 917 0.908 989 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.8
2-(2-CHLOROPHENYL)-2-(2-KETO-4,6,7,7A-TETRAHYDROTHIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER MSI2A InSource 2.134 318.035 [M+H-C7H9NOS]+ 40 3.045 2186888 0.674 Methyl 2-(2-chlorophenyl)-2-{2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-5-yl}acetate 2-(2-chlorophenyl)-2-(2-keto-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetic acid methyl ester 13748464 PubChem C16H16ClNO3S JBSAZVIMJUOBNB-UHFFFAOYSA-N COC(=O)C(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2 822 0.776 865 956 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.82
4-(2-KETOOXAZOLIDIN-3-YL)BENZAMIDE MSI2A Regular 3.334 164.0705 [M+H-CHNO]+ 40 3.238 457539 0.603 4-(2-Oxo-1,3-oxazolidin-3-yl)benzamide 4-(2-ketooxazolidin-3-yl)benzamide 11837256 PubChem C10H10N2O3 JCCXXVVOGZSZPQ-UHFFFAOYSA-N C1COC(=O)N1C2=CC=C(C=C2)C(=O)N 642 0.701 751 866 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 2.95
1-(BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL MSI2A InSource 4.212 142.086 [M+H-C6H8O2]+ 40 2.296 84652 0.863 1-(Butylamino)-3-phenoxypropan-2-ol 1-(butylamino)-3-phenoxy-propan-2-ol 137867 PubChem C13H21NO2 JCLZQRQJFXFGGK-UHFFFAOYSA-N CCCCNCC(COC1=CC=CC=C1)O 402 0.658 625 961 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 3.49
N-CYCLOHEXYLPYRROLIDINE-1-CARBOXAMIDE MSI2A Regular 2.612 98.0596 [M+H-C6H13N]+ 20 1.529 529811 0.876 N-Cyclohexyl-1-pyrrolidinecarboxamide N-cyclohexylpyrrolidine-1-carboxamide 327479 PubChem C11H20N2O JCQNCITYQIFQMR-UHFFFAOYSA-N C1CCC(CC1)NC(=O)N2CCCC2 513 0.666 881 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidine carboxylic acids and derivatives Pyrrolidinecarboxamides 1.89
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(11Z)-ICOS-11-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A Regular 5.822 508.3379 [M+H]+ 20 1.506 2382409 0.909 LysoPE(20:1(11Z)/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propoxy]phosphinic acid HMDB0011512 HMDB C25H50NO7P JEAGLCKGAKACCE-OPSAWKISSA-N [H][C@@](O)(COC(=O)CCCCCCCCCC=C/CCCCCCCC)COP(O)(=O)OCCN 465 0.685 828 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.06
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 2.207 359.2887 [M+NH4]+ 40 3.938 908084 0.975 (2R,3S,4S,5S,6R)-2-[[7-Hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3S,4S,5S,6R)-2-[7-hydroxy-4-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-4a,8,8-trimethyl-3-methylene-decalin-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol 56776254 PubChem C26H44O8 JECOCDKQCZSANH-RFKAOMIISA-N C/C(=C/CO)/CCC1C(=C)C(CC2C1(CCC(C2(C)C)O)C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 614 0.697 691 941 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 3.01
(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE MSI2A InSource 1.29 748.5934 [M+NH4]+ 20 0.896 3406258 1 2,3-dipalmitoyl-sn-glycerol (2R)-3-hydroxypropane-1,2-diyl dihexadecanoate CHEBI:77394 ChEBI C35H68O5 JEJLGIQLPYYGEE-MGBGTMOVSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC 529 0.785 930 951 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 1.31
[(1S,2S,4R,5R)-9-METHYL-3-OXA-9-AZATRICYCLO[3.3.1.02,4]NONAN-7-YL] (2S)-2,3-BIS(OXIDANYL)-2-PHENYL-PROPANOATE MSI2A InSource 3.502 152.1067 [M+H-C9H10O4]+ 40 2.322 2386475 0.878 anisodine [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-bis(oxidanyl)-2-phenyl-propanoate 11616712 PubChem C17H21NO5 JEJREKXHLFEVHN-QDXGGTILSA-N CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O 657 0.749 790 818 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Beta hydroxy acids and derivatives 3.99
(5Z,8Z,11Z,14Z,16S)-16-HYDROXYICOSA-5,8,11,14-TETRAENOIC ACID MSI2A Regular 1.128 303.2316 [M+H-H2O]+ 20 3.785 6402518 0.956 16(S)-HETE (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoic acid CHEBI:138110 ChEBI C20H32O3 JEKNPVYFNMZRJG-IFOZKBMWSA-N O=C(CCC/C=CC/C=CC/C=CC/C=C[C@H](CCCC)O)O 676 0.755 766 847 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatetraenoic acids 1.41
17ALPHA-HYDROXYPREGNENOLONE MSI2A InSource 1.217 315.2318 [M+H-H2O]+ 20 4.146 3169319 0.452 17a-Hydroxypregnenolone 1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]ethan-1-one 17alpha-hydroxypregnenolone HMDB0000363 HMDB C21H32O3 JERGUCIJOXJXHF-TVWVXWENSA-N [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 525 0.662 623 889 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.33
TUBERONIC ACID GLUCOSIDE MSI2A InSource 6.853 474.2697 [M+NH4]+ 40 3.462 6125830 0.985 Tuberonic acid glucoside (1R,2S)-3-oxo-2-(5'-O-beta-D-glucopyranosyloxy-2'Z-pentenyl)-cyclopentaneacetic acid Tuberonic acid glucoside LMFA13010032 LipidMaps C18H28O9 JFDNMLUPLXZXGV-YXDAKWILSA-N C(O)(=O)C[C@H]1CCC([C@H]1C/C=CCCO[C@@H]2O[C@@H](C(C(C2O)O)O)CO)=O 805 0.808 851 890 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 6.63
2-(PYRROLIDINOMETHYL)-1H-BENZIMIDAZOLE MSI2A InSource 3.197 130.1589 [M+H]+ 40 2.336 62199 0.883 2-(Pyrrolidin-1-ylmethyl)-1H-benzimidazole 2-(pyrrolidinomethyl)-1H-benzimidazole 15944451 PubChem C12H15N3 JGFCLFOKNDCXSK-UHFFFAOYSA-N C1CCN(C1)CC2=NC3=CC=CC=C3N2 553 0.655 826 826 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3.56
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3R,5R,8R,9R,10S,13S,14S)-17-KETO-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 4.728 395.2913 [M+Na]+ 40 3.203 524003 0.966 17-Oxo-5beta-estrane-3alpha-yl beta-D-glucuronide (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9R,10S,13S,14S)-17-keto-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 101046709 PubChem C24H36O8 JGNAYBFRYHOLMC-HAVPAZTRSA-N C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 571 0.668 673 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.8
2-[2-HYDROXYETHYL-(1-METHYLPYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO]ETHANOL MSI2A InSource 3.288 248.1503 [M+H]+ 40 3.33 4137727 0.783 2-[2-Hydroxyethyl-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol 2-[2-hydroxyethyl-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol 235445 PubChem C10H15N5O2 JGVWYHQSDYUHRQ-UHFFFAOYSA-N CN1C2=C(C=N1)C(=NC=N2)N(CCO)CCO 723 0.721 802 870 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrazolopyrimidines Pyrazolo[3,4-d]pyrimidines Pyrazolo[3,4-d]pyrimidines 3.6
(1,5-DIMETHYLPYRAZOL-3-YL)METHYLAMINE MSI2A InSource 4.811 168.1128 [M+H]+ 20 1.217 15915238 0.737 (1,5-Dimethyl-1H-pyrazol-3-yl)methanamine (1,5-dimethylpyrazol-3-yl)methylamine 2776367 PubChem C6H11N3 JGYXJOBBROGMLL-UHFFFAOYSA-N CC1=CC(=NN1C)CN 255 0.698 827 999 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.65
N-[2-(1H-INDOL-3-YL)ETHYL]PROPIONAMIDE MSI2A InSource 0.894 511.4625 [2M+H]+ 40 1.223 4786916 0.956 Propionamide, N-(2-(3-indolyl)ethyl)- N-[2-(1H-indol-3-yl)ethyl]propionamide 216303 PubChem C13H16N2O JIKOBZRNRCOBRY-UHFFFAOYSA-N CCC(=O)NCCC1=CNC2=CC=CC=C21 918 0.794 950 978 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 1.46
(3S)-5-[(1S,8AR)-4-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID MSI2A Regular 0.911 303.2319 [M+H-H2O]+ 20 3.719 17497433 0.949 (3S)-5-[(1S,8Ar)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (3S)-5-[(1S,8aR)-4-keto-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methyl-valeric acid 23843920 PubChem C20H32O3 JJGYRVZPUJUFTR-DRWSLCSESA-N CC1=CC(=O)C2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C 776 0.818 803 856 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.42
4-(3-BROMO-4-HYDROXY-5-METHOXY-PHENYL)-5-KETO-2-METHYL-4,6,7,8-TETRAHYDRO-1H-QUINOLINE-3-CARBOXYLIC ACID 2-METHOXYETHYL ESTER MSI2A InSource 1.851 234.076 [M+H-C7H7BrO2]+ 40 3.839 1154338 0.702 2-Methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate 4-(3-bromo-4-hydroxy-5-methoxy-phenyl)-5-keto-2-methyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid 2-methoxyethyl ester 2847578 PubChem C21H24BrNO6 JKARNFYYDVTNBI-UHFFFAOYSA-N CC1=C(C(C2=C(N1)CCCC2=O)C3=CC(=C(C(=C3)Br)O)OC)C(=O)OCCOC 650 0.739 763 837 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines Phenylquinolines 1.51
2,3-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)BUTANE-1,4-DIOL MSI2A InSource 0.968 330.2063 [2M+H]+ 40 2.76 2754432 0.904 Dihydrocubebin 2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol HMDB0030709 HMDB C20H22O6 JKCVMTYNARDGET-UHFFFAOYSA-N OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1 750 0.693 821 954 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Dibenzylbutanediol lignans 0.95
SM 29:1;2O/3:0 MSI2A Regular 4.896 675.5434 [M+H]+ 20 0.268 10790019 0.958 SM 29:1;2O/3:0 MDLB:0450359 MS-DIAL LipidBlast C37H75N2O6P JKIZUCASVJYDOZ-NVQSTNCTNA-N CCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC 566 0.84 973 993 LipidBlast-Pos NA NA NA NA NA 4.13
1-HEXADECANOYL-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A Regular 3.968 732.5535 [M+H]+ 20 0 1502829 0.988 PE(16:0/19:1(9Z)) 1-hexadecanoyl-2-(9Z-nonadecenoyl)-glycero-3-phosphoethanolamine LMGP02010509 LipidMaps C40H78NO8P JKNRVUASURIXEH-YWTUKGCKSA-N [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCCC)([H])COP(OCCN)(O)=O 537 0.698 953 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.42
PANCRACINE MSI2A InSource 3.801 312.0868 [M+H-H2O]+ 40 4.382 2040770 0.359 pancracine pancracine CHEBI:31958 ChEBI C16H17NO4 JKZMYBLUKAMPKM-XUXIUFHCSA-N [H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12 433 0.682 622 722 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 4.19
1-HENEICOSANOYL-2-(9Z-TETRADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.635 774.5996 [M+H]+ 20 0.503 2001409 1 PC(21:0/14:1(9Z)) 1-heneicosanoyl-2-(9Z-tetradecenoyl)-glycero-3-phosphocholine LMGP01011955 LipidMaps C43H84NO8P JLMJHJHQZIEXTR-XTSQRIEGSA-N [C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 402 0.791 910 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.95
6-PIPERAZINOBENZO[B][1,4]BENZOTHIAZEPINE MSI2A InSource 3.241 269.0742 [M+H]+ 40 2.238 3747677 0.847 Norquetiapine 6-piperazinobenzo[b][1,4]benzothiazepine 11369918 PubChem C17H17N3S JLOAJISUHPIQOX-UHFFFAOYSA-N C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42 890 0.808 940 967 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 3.19
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.501 758.5697 [M+H]+ 40 1.396 262261382 0.971 PC(16:0/18:2(9Z,12Z)) (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007973 HMDB C42H80NO8P JLPULHDHAOZNQI-ZTIMHPMXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 901 0.8 939 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.93
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE MSI2A InSource 2.881 154.0497 [M+H]+ 80 2.805 5881934 0.606 N1-Methyl-2-pyridone-5-carboxamide 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide N1-Methyl-2-pyridone-5-carboxamide HMDB0004193 HMDB C7H8N2O2 JLQSXXWTCJPCBC-UHFFFAOYSA-N CN1C=C(C=CC1=O)C(N)=O 718 0.827 822 909 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 3.61
SPHINGOSINE-1-PHOSPHOCHOLINE MSI2A InSource 3.662 784.585 [M+H]+ 40 1.367 38946000 0.975 Sphingosine-1-phosphocholine Sphing-4-enine-1-phosphocholine Sphingosine-1-phosphocholine LMSP01060001 LipidMaps C23H49N2O5P JLVSPVFPBBFMBE-HXSWCURESA-N [C@]([C@@](/C=C/CCCCCCCCCCCCC)(O)[H])(N)([H])COP(OCC[N+](C)(C)C)([O-])=O 870 0.822 964 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Sphingosylphosphorylcholines 4.24
(6S)-2'-KETO-1-METHYL-SPIRO[1,4A,5,5A,7,8,10,10A-OCTAHYDROPYRAN[3,4-F]INDOLIZINE-6,3'-INDOLINE]-4-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 1.901 273.123 [M+H]+ 40 3.565 2072270 0.831 HMS3346N14 (6S)-2'-keto-1-methyl-spiro[1,4a,5,5a,7,8,10,10a-octahydropyran[3,4-f]indolizine-6,3'-indoline]-4-carboxylic acid methyl ester 73758300 PubChem C21H24N2O4 JMIAZDVHNCCPDM-BLNWDRDUSA-N CC1C2CN3CC[C@@]4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O 752 0.792 843 876 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indolizidines NA Indolizidines 2.9
N-(4-PIPERIDYL)BENZAMIDE MSI2A InSource 4.142 130.1589 [M+H]+ 40 2.255 144253 0.858 N-Piperidin-4-yl-benzamide N-(4-piperidyl)benzamide 118120 PubChem C12H16N2O JMQDNLCNCDSHNC-UHFFFAOYSA-N C1CNCCC1NC(=O)C2=CC=CC=C2 616 0.72 822 855 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 3.54
(5~{S})-6-[6-[(1~{E},3~{R},5~{Z})-3-HYDROXYUNDECA-1,5-DIENYL]-2-PYRIDYL]HEXANE-1,5-DIOL MSI2A InSource 2.462 402.2642 [M+H-H2O]+ 80 4.229 3419309 0.904 U 75302 (5~{S})-6-[6-[(1~{E},3~{R},5~{Z})-3-hydroxyundeca-1,5-dienyl]-2-pyridyl]hexane-1,5-diol 6449854 PubChem C22H35NO3 JNBOAUIJLDEICX-LJCAKPRGSA-N CCCCC/C=CC[C@H](/C=C/C1=NC(=CC=C1)C[C@H](CCCCO)O)O 625 0.667 710 756 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 1.68
N-[4-[2-[2-(4-ACETAMIDOPHENOXY)ETHOXY]ETHOXY]PHENYL]ACETAMIDE MSI2A InSource 1.406 178.0861 [M+H]+ 40 3.012 1467827 0.641 Diamfenetide N-[4-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]phenyl]acetamide 37384 PubChem C20H24N2O5 JNEZCZPNQCQCFK-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)OCCOCCOC2=CC=C(C=C2)NC(=O)C 580 0.676 734 810 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2.11
NAGLY 14:1/24:4 MSI2A InSource 1.211 716.5829 [M+H]+ 20 1.161 962033 0.985 NAGly 14:1/24:4 MDLB:0335792 MS-DIAL LipidBlast C40H67NO5 JODIQENCSIKJIO-QIZZIZRNNA-N OC(=O)CN%20.CC/C=CC/C=CC/C=CC/C=CCCC%10CCCCCCCC(=O)%20.CCCC/C=CCCCCCCCC(=O)O%10 346 0.666 763 809 LipidBlast-Pos NA NA NA NA NA 2.18
N-(2,4-DIMETHYLPHENYL)FORMAMIDE MSI2A Regular 1.004 150.0912 [M+H]+ 40 2.319 3110485 0.946 N-(2,4-Dimethylphenyl)formamide N-(2,4-dimethylphenyl)formamide 92363 PubChem C9H11NO JOFDPSBOUCXJCC-UHFFFAOYSA-N CC1=CC(=C(C=C1)NC=O)C 638 0.676 827 919 MONA Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.17
[1-(5-METHYLHEXYL)INDOL-3-YL]-(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE MSI2A InSource 1.915 238.1591 [M+H-H2O]+ 80 2.513 5003557 0.608 (1-(5-Methylhexyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone [1-(5-methylhexyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone 124518674 PubChem C23H33NO JOVRITWYDROVAQ-UHFFFAOYSA-N CC(C)CCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C 564 0.683 726 727 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives N-alkylindoles N-alkylindoles 1.54
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID MSI2A InSource 9.921 134.0808 [M+H]+ 20 1.689 9522228 0.945 (4S)-4-Amino-5-hydroxypentanoic acid (4S)-4-amino-5-hydroxy-valeric acid 9547920 PubChem C5H11NO3 JPYGFLFUDLRNKX-BYPYZUCNSA-N C(CC(=O)O)[C@@H](CO)N 879 0.855 911 941 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.67
5,8,14-TRIAZATETRACYCLO[10.3.1.02,11.04,9]HEXADECA-2,4,6,8,10-PENTAENE MSI2A InSource 5.751 212.1181 [M+H]+ 40 2.974 8576453 0.956 Varenicline 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene 170361 PubChem C13H13N3 JQSHBVHOMNKWFT-UHFFFAOYSA-N C1C2CNCC1C3=CC4=NC=CN=C4C=C23 959 0.899 968 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzazepines NA Benzazepines 5.13
2,6-DIMETHYLISONICOTINIC ACID MSI2A InSource 2.845 122.0961 [M+H]+ 80 1.789 344266830 0.96 2,6-Dimethylisonicotinic acid 2,6-dimethylisonicotinic acid 4531896 PubChem C8H9NO2 JRJLLMLYUFAZOM-UHFFFAOYSA-N CC1=CC(=CC(=N1)C)C(=O)O 709 0.744 787 796 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.11
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-METHOXYPHENYL)ETHYL]PROP-2-ENAMIDE MSI2A Regular 1.222 314.1388 [M+H]+ 40 2.408 21324987 0.976 Cuscuta propenamide 1 (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide CHEBI:65700 ChEBI C18H19NO4 JRKPLTBLTYEYJJ-WEVVVXLNSA-N COc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1 678 0.694 797 863 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.97
N-ACETYLORNITHINE MSI2A InSource 11.172 175.1075 [M+H]+ 20 1.225 30743808 0.981 N-Acetylornithine (2S)-5-amino-2-acetamidopentanoic acid N-Acetylornithine HMDB0003357 HMDB C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N CC(=O)N[C@@H](CCCN)C(O)=O 760 0.851 864 877 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 12.06
PE O-16:1_15:0 MSI2A InSource 3.899 662.5124 [M+H]+ 20 1.009 2335095 0.995 PE O-16:1_15:0 MDLB:0394987 MS-DIAL LipidBlast C36H72NO7P JRVHSMZOQADXFQ-SQFISAMPNA-N CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=C/CCCCCC)COP(O)(=O)OCCN 736 0.83 920 963 LipidBlast-Pos 4.26
(9Z,12Z)-N-[2-(4-HYDROXYPHENYL)ETHYL]OCTADECA-9,12-DIENAMIDE MSI2A InSource 0.975 400.3205 [M+H]+ 20 2.354 970963 0.992 Termitomycamide E (9Z,12Z)-N-[2-(4-hydroxyphenyl)ethyl]octadeca-9,12-dienamide 44222268 PubChem C26H41NO2 JTSNNDBVDQFVEG-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)NCCC1=CC=C(C=C1)O 380 0.732 763 862 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 1.61
4-(PHENYLAMINO)PHENOL MSI2A InSource 1.781 154.086 [M+H]+ 40 2.311 634301 0.915 4-Hydroxydiphenylamine 4-(phenylamino)phenol HMDB0032597 HMDB C12H11NO JTTMYKSFKOOQLP-UHFFFAOYSA-N OC1=CC=C(NC2=CC=CC=C2)C=C1 720 0.671 846 936 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 1.5
6-METHYL-1H-QUINAZOLIN-4-ONE MSI2A InSource 2.655 240.1495 [M+H]+ 40 2.568 398216 0.98 6-methyl-1H-quinazolin-4-one 305214 PubChem C9H8N2O JUCDXPIFJIVICL-UHFFFAOYSA-N CC1=CC2=C(C=C1)NC=NC2=O 608 0.681 751 868 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinazolines 1.71
2-AMINOHEPTANEDIOIC ACID MSI2A Regular 10.737 176.0916 [M+H]+ 20 1.661 7257121 0.946 2-Aminoheptanedioic acid 2-aminoheptanedioic acid HMDB0034252 HMDB C7H13NO4 JUQLUIFNNFIIKC-UHFFFAOYSA-N NC(CCCCC(O)=O)C(O)=O 837 0.737 908 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 11.62
SOLANIDINE MSI2A InSource 2.798 478.2994 [M+H-H2O]+ 40 2.623 17712555 0.942 Solanidine (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0�,¹�.0¹�,²³.0¹�,²²]tetracos-4-en-7-ol Solanidine HMDB0003236 HMDB C27H43NO JVKYZPBMZPJNAJ-OQFNDJACSA-N [H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C 533 0.747 771 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Solanidines and derivatives 2.66
[3-HYDROXY-2-[(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOYL]OXYPROPYL] (6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOATE MSI2A Regular 1.256 613.483 [M+H]+ 40 2.906 252561 0.873 DIGAMMA LINOLENIN (6c,9c,12c) [3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 14275412 PubChem C39H64O5 JVRVKOOOXHGJKI-HUYIQXHZSA-N CCCCC/C=CC/C=CC/C=CCCCCC(=O)OCC(CO)OC(=O)CCCC/C=CC/C=CC/C=CCCCCC 446 0.658 747 859 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.11
L-PHENYLALANYL-L-ISOLEUCINE MSI2A InSource 7.011 279.1698 [M+H]+ 20 0.708 3112237 0.984 Phe-Ile L-phenylalanyl-L-isoleucine CHEBI:74717 ChEBI C15H22N2O3 JWBLQDDHSDGEGR-DRZSPHRISA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 707 0.857 970 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.04
COPROPORPHYRIN III MSI2A InSource 4.244 655.2766 [M+H]+ 80 3.547 4585946 0.95 Coproporphyrin III 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,�.1�,¹¹.1¹³,¹�]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid HMDB0000570 HMDB C36H38N4O8 JWFCYWSMNRLXLX-UJJXFSCMSA-N CC1=C(CCC(O)=O)/C2=C/C3=N/C(=CC4=C(C)C(CCC(O)=O)=C(N4)/C=C4N=C(C=C/N)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C 806 0.855 896 906 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 4.21
4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-2-METHOXYPHENOL MSI2A Regular 5.16 180.1016 [M+H-H2O]+ 40 3.452 20069441 0.963 Metanephrine 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol HMDB0004063 HMDB C10H15NO3 JWJCTZKFYGDABJ-UHFFFAOYSA-N CNCC(O)C1=CC(OC)=C(O)C=C1 585 0.67 615 696 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 5.48
2-METHYL-2-[[1-[3-[4-(4-PHENYLBENZOYL)-2-PROPYLPHENOXY]PROPYL]-3,4-DIHYDRO-2H-QUINOLIN-5-YL]OXY]PROPANOIC ACID MSI2A InSource 1.329 319.1654 [M+H-H2O]+ 40 4.582 15311012 0.827 CAY10599 2-methyl-2-[[1-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]propanoic acid 42626030 PubChem C38H41NO5 JWJGBYOYIUOQEB-UHFFFAOYSA-N CCCC1=C(C=CC(=C1)C(=O)C2=CC=C(C=C2)C3=CC=CC=C3)OCCCN4CCCC5=C4C=CC=C5OC(C)(C)C(=O)O 513 0.661 605 847 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 2.04
2-(4-AMINOPIPERIDINO)ACETAMIDE MSI2A InSource 7.147 200.1027 [M+H]+ 40 2.953 522654 0.758 2-(4-aminopiperidin-1-yl)acetamide 2-(4-aminopiperidino)acetamide 16227511 PubChem C7H15N3O JWRVCVWALQWYIJ-UHFFFAOYSA-N C1CN(CCC1N)CC(=O)N 544 0.685 705 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid amides 7.87
25-HYDROXYVITAMIN D3 MSI2A InSource 1.313 454.3894 [M+H]+ 20 1.024 15969389 0.988 Calcidiol (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 25-hydroxyvitamin D3 HMDB0003550 HMDB C27H44O2 JWUBBDSIWDLEOM-DTOXIADCSA-N C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C 333 0.855 709 898 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 0.91
2,5-DIMETHYL-3-PYRAZOLIN-3-ONE MSI2A Regular 1.512 113.0708 [M+H]+ 40 1.608 1293106 0.975 1,3-Dimethyl-1H-pyrazol-5-ol 2,5-dimethyl-3-pyrazolin-3-one 2766847 PubChem C5H8N2O JXPVQFCUIAKFLT-UHFFFAOYSA-N CC1=CC(=O)N(N1)C 270 0.686 550 550 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolines Pyrazolines Pyrazolones 1.74
(1S,2S,4R,8S,9S,12S,13R)-8-ACETYL-6,9,13-TRIMETHYL-5-OXA-7-AZAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-6,14,17-TRIENE-11,16-QUINONE MSI2A InSource 1.479 319.1653 [M+H-CH4N2O]+ 40 4.5 12643145 0.935 21-Deacetoxy 11-Oxodeflazacort (1S,2S,4R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-6,14,17-triene-11,16-quinone 71315171 PubChem C23H27NO4 JXURBWVPEBHVSO-LFXAUQRBSA-N CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(CC(=O)[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)C(=O)C 466 0.67 592 776 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.75
ACETYL-N-FORMYL-5-METHOXYKYNURENAMINE MSI2A InSource 1.806 247.1073 [M+H-H2O]+ 20 0.992 6599446 0.989 Acetyl-N-formyl-5-methoxykynurenamine N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide Acetyl-N-formyl-5-methoxykynurenamine HMDB0004259 HMDB C13H16N2O4 JYWNYMJKURVPFH-UHFFFAOYSA-N COC1=CC(C(=O)CCNC(C)=O)=C(NC=O)C=C1 290 0.693 764 780 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 2.53
2-[5-[2-[2-[5-(2-HYDROXYBUTYL)TETRAHYDROFURAN-2-YL]PROPANOYLOXY]PROPYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID MSI2A Regular 1.098 181.1222 [M+H-C10H20O5]+ 20 2.154 1022918 0.983 Bonactin 2-[5-[2-[2-[5-(2-hydroxybutyl)tetrahydrofuran-2-yl]propanoyloxy]propyl]tetrahydrofuran-2-yl]propionic acid 11741721 PubChem C21H36O7 JZCRGJSEBZCNAR-UHFFFAOYSA-N CCC(CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O)O 461 0.65 577 595 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 1.57
1-(1,3,11-TRIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)ETHANONE MSI2A InSource 0.938 401.2665 [2M+H]+ 40 3.787 1325260 0.486 1-(1,3,11-Trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone 1-(1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone 60208889 PubChem C21H30O4 JZEZLAAJRKPOFM-UHFFFAOYSA-N CC(=O)C1=CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)C 865 0.83 897 942 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids 20-oxosteroids 1.51
PC O-38:4 MSI2A Regular 3.572 796.6206 [M+H]+ 20 0.486 13888971 0.999 PC O-38:4 MDLB:0378945 MS-DIAL LipidBlast C46H86NO7P JZNRQLVUHAJDFY-DNAJUZPHNA-N CCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC=C/CC=C/CC=C/CC=C/CC 599 0.933 990 990 LipidBlast-Pos 3.73
THIAMINE MSI2A InSource 5.43 113.0707 [Cat-C6H9SON]+ 40 1.699 780472 1 Thiamine 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Thiamine HMDB0000235 HMDB C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 798 0.82 940 947 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 5.42
4-(ALLYLAMINO)BENZOIC ACID MSI2A Regular 1.286 160.0755 [M+H-H2O]+ 40 2.683 428520 0.818 4-(Allylamino)benzoic acid 4-(allylamino)benzoic acid 283473 PubChem C10H11NO2 KAAMYCLKDWDNNY-UHFFFAOYSA-N C=CCNC1=CC=C(C=C1)C(=O)O 650 0.66 769 794 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 1.99
GLYCYLGLYCYL-L-PHENYLALANINE MSI2A InSource 11.846 166.086 [M+H-C4H6N2O2]+ 20 0.608 5048897 0.826 Gly-Gly-Phe glycylglycyl-L-phenylalanine CHEBI:73905 ChEBI C13H17N3O4 KAJAOGBVWCYGHZ-JTQLQIEISA-N NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O 847 1 988 996 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 11.61
ACETIC ACID [(1S,5Z,9R,10R)-7-KETO-10-METHYL-2-METHYLENE-6-METHYLOL-10-BICYCLO[7.2.0]UNDEC-5-ENYL]METHYL ESTER MSI2A Regular 1.261 233.1533 [M+H-C2H4O2]+ 20 3.611 1032653 0.785 [(1S,5Z,9R,10R)-6-(Hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate acetic acid [(1S,5Z,9R,10R)-7-keto-10-methyl-2-methylene-6-methylol-10-bicyclo[7.2.0]undec-5-enyl]methyl ester 15601259 PubChem C17H24O4 KAMJEJATROMPAT-WUSAYZOBSA-N CC(=O)OC[C@@]1(C[C@H]2[C@H]1CC(=O)/C(=CCCC2=C)/CO)C 672 0.684 735 836 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 0.96
2-[4-(DIMETHYLAMINO)BENZOYL]BENZOIC ACID MSI2A InSource 2.268 208.1694 [M+H-C8H4O3]+ 40 1.917 5993422 0.875 Benzoic acid, 2-[4-(dimethylamino)benzoyl]- 2-[4-(dimethylamino)benzoyl]benzoic acid 88937 PubChem C16H15NO3 KAWOFQZCZFQCSH-UHFFFAOYSA-N CN(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O 687 0.688 870 924 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones 1.8
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE MSI2A InSource 0.943 340.191 [M+H]+ 40 2.333 7598961 0.984 Dehydropipernonaline (2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one HMDB0040811 HMDB C21H25NO3 KAYVDASZRFLFRZ-PQECNABGSA-N O=C(C=CC=CCCC=CC1=CC=C2OCOC2=C1)N1CCCCC1 818 0.82 927 932 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 1.27
2-(4-HYDROXYPHENYL)ETHYL (1S,4AR,7AR)-1-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-7-METHYL-4A-OXIDANYL-5-OXIDANYLIDENE-1,6,7,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLATE MSI2A InSource 5.894 333.1809 [M+H]+ 40 2.308 3453645 0.864 MEGxp0_000631 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-4a-oxidanyl-5-oxidanylidene-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 24094128 PubChem C24H30O12 KBDOXLBZVFQTMH-RXRQAHPVSA-N CC1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OCCC3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 813 0.78 871 947 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 4.94
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A InSource 12.622 274.0915 [M+H-2H2O]+ 20 3.496 5475454 0.891 Aceneuramic acid (4S,5R,6R,7S,8R)-4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid DB11797 DrugBank C11H19NO9 KBGAYAKRZNYFFG-BOHATCBPSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)CC(=O)C(O)=O 951 0.888 956 982 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 13.28
(2-{[(2R)-2-[(11Z,14Z)-ICOSA-11,14-DIENOYLOXY]-3-[(9Z)-TETRADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.397 756.553 [M+H]+ 20 0.476 6968747 0.984 PC(14:1(9Z)/20:2(11Z,14Z)) (2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007913 HMDB C42H78NO8P KBHCBANQRIOXLD-FRPVHTQQSA-N CCCCCC=C/CC=C/CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C 414 0.791 912 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.81
2-(4B,8,8,10A-TETRAMETHYL-2-METHYLENE-1,3,4,4A,5,6,7,8A,9,10-DECAHYDROPHENANTHREN-1-YL)ACETIC ACID MSI2A Regular 0.927 319.2637 [M+H]+ 20 3.766 6363740 0.948 2-(4b,8,8,10a-Tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid 2-(4b,8,8,10a-tetramethyl-2-methylene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid 102571689 PubChem C21H34O2 KBJOZJOQKIKCNS-UHFFFAOYSA-N CC1(CCCC2(C1CCC3(C2CCC(=C)C3CC(=O)O)C)C)C 582 0.658 647 896 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids 16-oxosteroids 1.64
2-AMINO-3-(1H-INDOL-3-YL)PROPIONIC ACID METHYL ESTER MSI2A InSource 3.54 202.0858 [M+H-NH3]+ 20 2.224 1483125 0.631 Methyl 2-amino-3-(1H-indol-3-yl)propanoate 2-amino-3-(1H-indol-3-yl)propionic acid methyl ester 122205 PubChem C12H14N2O2 KCUNTYMNJVXYKZ-UHFFFAOYSA-N COC(=O)C(CC1=CNC2=CC=CC=C21)N 507 0.723 814 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.18
3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACID MSI2A InSource 3.504 623.3435 [M+H]+ 20 1.19 55714762 0.99 UROBILIN 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid 6433298 PubChem C33H42N4O6 KDCCOOGTVSRCHX-UYMYUHGCSA-N CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C 242 0.766 427 628 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 3.02
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE MSI2A InSource 1.305 575.2553 [M+H]+ 40 3.963 265335726 0.984 P-Hydroxyatorvastatin lactone 5-(4-fluorophenyl)-N-(4-hydroxyphenyl)-1-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-4-phenyl-2-propan-2-yl-pyrrole-3-carboxamide 9937602 PubChem C33H33FN2O5 KDJMDZSAAFACAM-KAYWLYCHSA-N CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)O 897 0.874 926 947 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 1.67
(2S,4R)-N-[(1S,2S)-2-CHLORO-1-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(METHYLTHIO)TETRAHYDROPYRAN-2-YL]PROPYL]-1-METHYL-4-PROPYL-PYRROLIDINE-2-CARBOXAMIDE MSI2A InSource 5.504 172.0966 [M+H]+ 40 2.177 4680852 0.741 clindamycin (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide 446598 PubChem C18H33ClN2O5S KDLRVYVGXIQJDK-AWPVFWJPSA-N CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl 674 0.68 733 787 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 4.76
[5-(ETHOXYMETHYL)-2-METHYL-PYRIMIDIN-4-YL]AMINE MSI2A InSource 4.318 181.1081 [M+H]+ 40 1.04 4665669 0.959 5-(Ethoxymethyl)-2-methyl-4-pyrimidinamine [5-(ethoxymethyl)-2-methyl-pyrimidin-4-yl]amine 66149 PubChem C8H13N3O KEYFHYRXUHGMLW-UHFFFAOYSA-N CCOCC1=CN=C(N=C1N)C 245 0.742 967 985 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aminopyrimidines and derivatives 3.59
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE MSI2A Regular 4.178 427.2847 [M+H-3H2O]+ 40 3.558 567587 0.791 2,3,14-Trihydroxy-10,13-dimethyl-17-(2,4,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 2,3,14-trihydroxy-10,13-dimethyl-17-(1,3,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 23900102 PubChem C27H44O7 KFDXTFNNJRBTMR-UHFFFAOYSA-N CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CC(CC(C)(C)O)O)O)O 422 0.709 681 749 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 3.63
PC 8:0_28:3 MSI2A Regular 3.722 784.5841 [M+H]+ 20 0.494 18739620 0.993 PC 8:0_28:3 MDLB:0373240 MS-DIAL LipidBlast C44H82NO8P KFEJJJVOBLNOCQ-WZUSAPNINA-N CCCCCCCC=C/CC=C/CC=C/CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 414 0.791 912 913 LipidBlast-Pos 3.85
LEU-PHE MSI2A InSource 6.24 279.1702 [M+H]+ 20 0.778 33045752 0.974 Leu-Phe L-leucyl-L-phenylalanine Leu-Phe CHEBI:73585 ChEBI C15H22N2O3 KFKWRHQBZQICHA-STQMWFEESA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 813 0.878 982 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.26
C17 SPHINGANINE MSI2A InSource 4.077 288.2896 [M+H]+ 20 1.758 47881616 0.991 C17 Sphinganine heptadecasphinganine C17 Sphinganine LMSP01040003 LipidMaps C17H37NO2 KFQUQCFJDMSIJF-DLBZAZTESA-N OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H] 945 0.948 967 967 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.6
6-[(CYCLOHEXYLCARBAMOYL)AMINO]HEXANOIC ACID MSI2A InSource 3.305 453.2861 [M+H]+ 40 2.047 2219600 0.466 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID 6-[(cyclohexylcarbamoyl)amino]hexanoic acid DB08258 DrugBank C13H24N2O3 KFTVEPYSUSWBRD-UHFFFAOYSA-N OC(=O)CCCCCNC(=O)NC1CCCCC1 586 0.683 809 902 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.05
(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACID MSI2A InSource 0.998 382.2958 [M+H-H2O]+ 20 3.775 3840314 0.977 Isosteviol (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-keto-5,9,13-trimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid 99514 PubChem C20H30O3 KFVUFODCZDRVSS-XGBBNYNSSA-N C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C 670 0.771 710 809 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.64
6-[4-[1-(4-OXIDANYLCYCLOHEXYL)-1,2,3,4-TETRAZOL-5-YL]BUTOXY]-3,4-DIHYDRO-1H-QUINOLIN-2-ONE MSI2A InSource 2.426 254.1021 [M+H-C6H10O]+ 40 3.606 17529392 0.934 4'-Hydroxycilostazol, trans- 6-[4-[1-(4-oxidanylcyclohexyl)-1,2,3,4-tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one 10022985 PubChem C20H27N5O3 KFXNZXLUGHLDBB-UHFFFAOYSA-N C1CC(CCC1N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4)O 711 0.71 773 826 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.82
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE MSI2A InSource 2.295 454.0841 [2M+H]+ 40 2.231 26594668 0.998 Rivaroxaban 5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide DB06228 DrugBank C19H18ClN3O5S KGFYHTZWPPHNLQ-AWEZNQCLSA-N ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O 744 0.678 860 903 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 2.26
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 11.664 310.1396 [M+H]+ 40 2.809 830713 0.694 Glutaminyltyrosine (2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanoic acid HMDB0028809 HMDB C14H19N3O5 KGNSGRRALVIRGR-QWRGUYRKSA-N N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 716 0.701 823 959 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.53
3-(1-NAPHTHYL)-2-THIOXO-4-IMIDAZOLIDINONE MSI2A InSource 1.025 214.032 [M+H-C2H3NO]+ 80 3.577 2029420 0.888 3-(1-Naphthyl)-2-thioxoimidazolidin-4-one 3-(1-naphthyl)-2-thioxo-4-imidazolidinone 843351 PubChem C13H10N2OS KGSGCXMWBVAYPH-UHFFFAOYSA-N C1C(=O)N(C(=S)N1)C2=CC=CC3=CC=CC=C32 621 0.757 743 852 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenes 1.55
4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL ACETATE MSI2A InSource 0.92 362.1387 [M+H]+ 40 1.542 74674967 0.97 Bisacodyl 4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate DB09020 DrugBank C22H19NO4 KHOITXIGCFIULA-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1 976 0.871 983 990 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.34
PC(16:0/16:0) MSI2A Regular 3.726 734.5702 [M+H]+ 40 1.343 11488041 0.975 PC(16:0/16:0) (2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium PC(16:0/16:0) HMDB0000564 HMDB C40H80NO8P KILNVBDSWZSGLL-KXQOOQHDSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 912 0.831 957 960 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.527 732.5534 [M+H]+ 20 0.484 83726662 0.986 PC(18:1(9Z)/14:0) trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0008097 HMDB C40H78NO8P KIVAJCJTVPWSRJ-OQHNRNOKSA-N CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 480 0.888 957 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL MSI2A Regular 3.285 342.1702 [M+H]+ 40 3.455 88403031 0.915 (6As)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol (6aS)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol 26212851 PubChem C20H23NO4 KJAVJETZYFENNG-ZDUSSCGKSA-N CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC 795 0.742 828 870 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Aporphines Aporphines 3.2
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-DIMETHYLPHENOXY)ACETAMIDO]-4-HYDROXY-1,6-DIPHENYLHEXAN-2-YL]-3-METHYL-2-(2-OXO-1,3-DIAZINAN-1-YL)BUTANAMIDE MSI2A InSource 2.872 337.2124 [M+H-C9H16N2O3]+ 40 3.322 1752592 0.813 Lopinavir (2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide HMDB0015539 HMDB C37H48N4O5 KJHKTHWMRKYKJE-SUGCFTRWSA-N CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1 803 0.768 843 933 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 2.49
5-(HYDROXYMETHYL)-2,4-DIMETHYLPYRIDIN-3-OL MSI2A InSource 3.841 184.0966 [M+H]+ 40 3.481 6340399 0.549 4-deoxypyridoxine 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol CHEBI:65083 ChEBI C8H11NO2 KKOWAYISKWGDBG-UHFFFAOYSA-N Cc1ncc(CO)c(C)c1O 689 0.667 727 855 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 3.07
3',5-DIHYDROXY-4',6,7-TRIMETHOXYFLAVONE MSI2A Regular 1.039 345.0974 [M+H]+ 40 4.121 785627 0.591 Eupatorin 3',5-Dihydroxy-4',6,7-trimethoxyflavone LMPK12111239 LipidMaps C18H16O7 KLAOKWJLUQKWIF-UHFFFAOYSA-N C=1(C(=C(C2=C(C1)OC(=CC2=O)C3=CC=C(C(=C3)O)OC)O)OC)OC 410 0.676 645 783 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 1.61
1-(3-BROMOPROPYL)PYRROLIDINE MSI2A InSource 4.208 195.1603 [M+H-HBr]+ 20 1.294 41269983 0.751 1-(3-Bromopropyl)pyrrolidine 1-(3-bromopropyl)pyrrolidine 13034044 PubChem C7H14BrN KLJFMOLCQITNEG-UHFFFAOYSA-N C1CCN(C1)CCCBr 216 0.808 694 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 4.17
[2-[(5Z,8Z,11Z,14Z,17Z)-EICOSA-5,8,11,14,17-PENTAENOYL]OXY-3-HEXADECANOYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2A Regular 3.409 780.5531 [M+H]+ 20 0.464 39754977 0.989 Palmitoyleicosapentaenoyl Phosphatidylcholine [2-[(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoyl]oxy-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate 24778724 PubChem C44H78NO8P KLTHQSWIRFFBRI-KOQZQRJKSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC 475 0.896 955 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.81
METHYL (2E)-3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-ENOATE MSI2A InSource 2.248 324.1806 [M+H-CH4O]+ 40 4.201 8076492 0.631 Methyl 3,4,5-trimethoxycinnamate methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate HMDB0038551 HMDB C13H16O5 KLXHCGFNNUQTEY-AATRIKPKSA-N COC(=O)C=CC1=CC(OC)=C(OC)C(OC)=C1 781 0.801 814 951 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.47
N-ACETYLPUTRESCINE MSI2A InSource 7.723 131.1175 [M+H]+ 20 1.118 59809072 0.911 N-Acetylputrescine N-(4-aminobutyl)acetamide N-Acetylputrescine HMDB0002064 HMDB C6H14N2O KLZGKIDSEJWEDW-UHFFFAOYSA-N CC(=O)NCCCCN 690 0.801 961 994 MONA Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 8.55
3-GUANIDINOPROPANOIC ACID MSI2A InSource 9.334 132.0763 [M+H]+ 20 2.086 10925965 0.691 Beta-Guanidinopropionic acid 3-carbamimidamidopropanoic acid 3-guanidinopropanoic acid HMDB0013222 HMDB C4H9N3O2 KMXXSJLYVJEBHI-UHFFFAOYSA-N NC(=N)NCCC(O)=O 792 0.851 830 991 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Guanidines Guanidines 9.85
N-[4-HYDROXY-3-(METHYLTHIO)PHENYL]ACETAMIDE MSI2A InSource 1.191 198.0578 [M+H]+ 20 1.795 5686879 0.626 S-Methyl-3-thioacetaminophen N-[4-hydroxy-3-(methylthio)phenyl]acetamide 162260 PubChem C9H11NO2S KNDKLDWGYWQCCJ-UHFFFAOYSA-N CC(=O)NC1=CC(=C(C=C1)O)SC 852 0.873 933 996 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.89
(2S,3R,4S,5S,6R)-2-[2-METHOXY-4-[(2S,3R,4R)-3-METHYLOL-4-VANILLYL-TETRAHYDROFURAN-2-YL]PHENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 3.501 434.2175 [M+NH4]+ 40 4.268 4963966 0.96 (+)-Lariciresinol glucoside (2S,3R,4S,5S,6R)-2-[2-methoxy-4-[(2S,3R,4R)-3-methylol-4-vanillyl-tetrahydrofuran-2-yl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol 11972395 PubChem C26H34O11 KNFOHFRALRKTOJ-SAOYRWCPSA-N COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O 584 0.733 700 805 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Lignan glycosides Lignan glycosides 4.08
(E)-3-PHENYL-1-PIPERIDINO-PROP-2-EN-1-ONE MSI2A InSource 1.022 276.1594 [M+H]+ 40 1.925 5712516 0.96 1-Cinnamoylpiperidine (E)-3-phenyl-1-piperidino-prop-2-en-1-one 764160 PubChem C14H17NO KNOXUMZPTHELAO-MDZDMXLPSA-N C1CCN(CC1)C(=O)/C=C/C2=CC=CC=C2 738 0.682 856 956 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids and derivatives 1.43
11-HYDROXY-UNDECANOIC ACID MSI2A Regular 1.622 185.1532 [M+H-H2O]+ 20 3.445 913378 0.792 omega-hydroxy hendecanoic acid 11-hydroxy-undecanoic acid LMFA01050035 LipidMaps C11H22O3 KNRCBASNXNXUQQ-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCO 570 0.709 647 888 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 1.84
2-[[4-(3-METHOXYPROPOXY)-3-METHYL-2-PYRIDYL]METHYLSULFONYL]-1H-BENZIMIDAZOLE MSI2A InSource 1.416 182.0809 [M+H-C7H6N2]+ 40 3.153 484780 0.756 Rabeprazole Sulfone 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfonyl]-1H-benzimidazole 11740183 PubChem C18H21N3O4S KNYNPBSPFHFPML-UHFFFAOYSA-N CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCCCOC 656 0.731 770 824 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Sulfinylbenzimidazoles 1.31
5-METHYLNICOTINIC ACID METHYL ESTER MSI2A InSource 3.024 152.0703 [M+H]+ 40 2.579 3334755 0.856 Methyl 5-Methylnicotinate 5-methylnicotinic acid methyl ester 256308 PubChem C8H9NO2 KQILMMLAGGFMCM-UHFFFAOYSA-N CC1=CC(=CN=C1)C(=O)OC 847 0.838 883 954 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.06
LINOLEOYL-EA MSI2A InSource 0.983 324.2896 [M+H]+ 40 2.387 238417319 0.976 Linoleoyl ethanolamide (9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide Linoleoyl-EA HMDB0012252 HMDB C20H37NO2 KQXDGUVSAAQARU-HZJYTTRNSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)NCCO 907 0.779 927 966 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.71
L-HISTIDYL-L-SERINE MSI2A InSource 14.092 243.1085 [M+H]+ 20 1.122 1176079 0.937 His-Ser L-histidyl-L-serine CHEBI:74056 ChEBI C9H14N4O4 KRBMQYPTDYSENE-BQBZGAKWSA-N N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(O)=O 812 0.864 961 976 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 14.04
GAMMA-LINOLENOYL-EA MSI2A InSource 1.109 322.274 [M+H]+ 20 2.979 20554542 0.829 Anandamide (18:3, n-6) N-(6Z,9Z,12Z-octadecatrienoyl)-ethanolamine gamma-linolenoyl-EA LMFA08040003 LipidMaps C20H35NO2 KRDUNUMTOBLEPM-QNEBEIHSSA-N C(=CCCCCC(NCCO)=O)C/C=CC/C=CCCCCC 614 0.813 719 927 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.7
L-VALYL-L-VALINE MSI2A InSource 8.027 217.1542 [M+H]+ 20 0.497 284729058 0.968 Val-Val L-valyl-L-valine CHEBI:73704 ChEBI C10H20N2O3 KRNYOVHEKOBTEF-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O 618 0.918 975 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.78
2-PIPERAZINOETHYL(2-PYRIDYLMETHYL)AMINE MSI2A InSource 5.296 182.0809 [M+H-C4H10N2]+ 40 2.263 914297 0.705 N-(2-Pyridylmethyl)piperazine-1-ethylamine 2-piperazinoethyl(2-pyridylmethyl)amine 81406 PubChem C12H20N4 KRQSKMDJMSKNLA-UHFFFAOYSA-N C1CN(CCN1)CCNCC2=CC=CC=N2 560 0.675 751 879 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives 2-pyridylmethylamines 2-pyridylmethylamines 5.27
2-AMINO-5-OXOHEXANOIC ACID MSI2A InSource 10.502 128.0702 [M+H-H2O]+ 20 1.033 1031510 0.949 2-amino-5-oxohexanoic acid 2-amino-5-oxohexanoic acid CHEBI:19450 ChEBI C6H11NO3 KSIJECNNZVKMJG-UHFFFAOYSA-N CC(=O)CCC(N)C(O)=O 420 0.875 961 990 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 11.11
N-METHYL-L-ISOLEUCINE MSI2A Regular 6.321 146.1172 [M+H]+ 20 0.37 71412896 0.968 N-methyl-L-isoleucine N-methyl-L-isoleucine CHEBI:43312 ChEBI C7H15NO2 KSPIYJQBLVDRRI-WDSKDSINSA-N CC[C@H](C)[C@H](NC)C(O)=O 598 0.784 982 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Isoleucine and derivatives 7.17
3-(2,5-DIMETHYLPYRROL-1-YL)-2-METHYL-BENZOIC ACID MSI2A InSource 2.3 196.1115 [M+H]+ 80 3.363 3229963 0.628 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid 3-(2,5-dimethylpyrrol-1-yl)-2-methyl-benzoic acid 776834 PubChem C14H15NO2 KUCNTTWMSZKVRI-UHFFFAOYSA-N CC1=CC=C(N1C2=CC=CC(=C2C)C(=O)O)C 730 0.719 779 820 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Phenylpyrroles 1.67
(E,3S,5R)-7-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]-3,5-BIS(OXIDANYL)HEPT-6-ENOIC ACID MSI2A InSource 1.775 573.2399 [M+H-H2O]+ 40 4.236 3675263 0.939 (E,3S,5R)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-methylol-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid (E,3S,5R)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoic acid 98008769 PubChem C25H32FNO5 KUWDGQVSBKGOIJ-MYQPPDNISA-N CC(C)C1=C(C(=C(C(=N1)C(C)C)CO)C2=CC=C(C=C2)F)/C=C/[C@@H](C[C@@H](CC(=O)O)O)O 509 0.662 596 681 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Phenylpyridines 2.64
ISOQUINOLINE-3-CARBOXYLIC ACID MSI2A InSource 1.875 192.0654 [M+H]+ 20 0.191 5262148 0.919 Isoquinoline-3-carboxylic Acid isoquinoline-3-carboxylic acid 124656 PubChem C10H7NO2 KVMMIDQDXZOPAB-UHFFFAOYSA-N C1=CC=C2C=NC(=CC2=C1)C(=O)O 296 0.864 957 990 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Isoquinolines and derivatives 2.64
SOLASODINE MSI2A InSource 2.181 396.3263 [M+H-H2O]+ 80 3.983 9579987 0.986 Solasodine CHEBI:9190 ChEBI C27H43NO2 KWVISVAMQJWJSZ-VKROHFNGSA-N C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CN1 798 0.848 869 876 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Spirosolanes and derivatives 3.05
PC 12:0_22:3 MSI2A Regular 3.43 756.5532 [M+H]+ 20 0.47 4342939 0.984 PC 12:0_22:3 MDLB:0346043 MS-DIAL LipidBlast C42H78NO8P KYRRDNSYOZCTFM-AENYGSQQNA-N CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CCCCC 414 0.792 912 913 LipidBlast-Pos 3.81
(1S,5S)-6,8,9-TRIMETHYL-4-[(E)-PROP-1-ENYL]-3-OXABICYCLO[3.3.1]NON-6-ENE MSI2A InSource 1.014 133.1012 [M+H-C4H10O]+ 40 2.419 231090 0.958 (1S,5S)-6,8,9-Trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene (1S,5S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene 16395092 PubChem C14H22O KZCLQQNWIIUXOP-NIYPBIPJSA-N C/C=C/C1[C@H]2C([C@@H](CO1)C(C=C2C)C)C 871 0.828 926 943 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 0.99
(6-METHOXY-1,3-BENZOTHIAZOL-2-YL)AMINE MSI2A InSource 1.118 223.0535 [M+H]+ 40 3.056 574562 0.407 2-Amino-6-methoxybenzothiazole (6-methoxy-1,3-benzothiazol-2-yl)amine 15630 PubChem C8H8N2OS KZHGPDSVHSDCMX-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=C(S2)N 493 0.697 675 767 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazoles NA Benzothiazoles 1.94
[4-(2-CYCLOHEXYLETHOXY)PHENYL]AMINE MSI2A InSource 1.244 152.0704 [M+H]+ 40 1.497 2284597 0.968 4-(2-Cyclohexylethoxy)aniline [4-(2-cyclohexylethoxy)phenyl]amine 15943048 PubChem C14H21NO KZIPKNLJWRDAKV-UHFFFAOYSA-N C1CCC(CC1)CCOC2=CC=C(C=C2)N 950 0.806 957 957 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 1.46
GUINEENSINE MSI2A InSource 0.904 384.2538 [M+H]+ 40 2.468 33053689 0.969 Guineensine FDB006627 FoodDB C24H33NO3 LABDNHMJCNMPGH-UHFFFAOYSA-N CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC=C2OCOC2=C1 946 0.857 965 978 NIST20 HighRes MSMS NA NA NA NA NA 1.45
N-PHENETHYL-1H-INDOLE-2-CARBOXAMIDE MSI2A InSource 2.404 162.1276 [M+H]+ 40 2.681 542021 0.584 N-(2-Phenylethyl)-1H-indole-2-carboxamide N-phenethyl-1H-indole-2-carboxamide 12627221 PubChem C17H16N2O LANZFLJGXZCWQM-UHFFFAOYSA-N C1=CC=C(C=C1)CCNC(=O)C2=CC3=CC=CC=C3N2 667 0.679 781 848 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 1.63
CER 18:1;3O/16:0;(2OH) MSI2A InSource 2.597 570.5089 [M+H]+ 20 1.745 1476198 0.98 Cer 18:1;3O/16:0;(2OH) MDLB:0082756 MS-DIAL LipidBlast C34H67NO5 LASIERQJQDQHBD-XUTLUUPINA-N CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCC=CCCCCCCCCC 835 0.868 868 928 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Phytoceramides 3.25
GLABRIDIN MSI2A InSource 1.197 316.1911 [M+H]+ 40 3.198 2070756 0.766 Glabridin LMPK12080012 LipidMaps C20H20O4 LBQIJVLKGVZRIW-ZDUSSCGKSA-N C12=CC=C3C(=C1C=CC(O2)(C)C)OC[C@](C3)(C4=CC=C(C=C4O)O)[H] 711 0.708 786 884 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Pyranoisoflavonoids 1.25
VINCOSAMIDE MSI2A InSource 3.722 171.0915 [M+H-C6H10O5]+ 80 3.227 12754118 0.992 Vincosamide CHEBI:141963 ChEBI C26H30N2O8 LBRPLJCNRZUXLS-AZVRXDBZSA-N C=C[C@@H]1[C@@]2(C[C@@]3(C4=C(CCN3C(C2=CO[C@]1(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[H])=O)C6=CC=CC=C6N4)[H])[H] 908 0.893 938 944 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Beta carbolines 2.85
L-TRYPTOPHYL-L-ARGININE MSI2A InSource 8.062 285.1235 [M+2H]2+ 40 2.836 410230 0.817 Trp-Arg L-tryptophyl-L-arginine CHEBI:74866 ChEBI C17H24N6O3 LCPVBXOHXMBLFW-JSGCOSHPSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 479 0.661 770 829 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.06
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,8-BIS(3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL)CHROMONE MSI2A InSource 7.169 535.1441 [M+H]+ 20 2.986 2874020 0.552 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3,4,5-trihydroxytetrahydropyran-2-yl)chromone 14427338 PubChem C25H26O13 LDVNKZYMYPZDAI-UHFFFAOYSA-N C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O 649 0.686 729 976 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid C-glycosides 6.89
1-BUTYL-N-(2,6-DIMETHYLPHENYL)PIPERIDINE-2-CARBOXAMIDE MSI2A InSource 3.98 130.1587 [M+H-C9H11NO]+ 40 2.875 160720 0.671 Bupivacaine 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide HMDB0014442 HMDB C18H28N2O LEBVLXFERQHONN-UHFFFAOYSA-N CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C 402 0.664 629 885 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid amides 2.99
3-AMINO-4-METHOXY-N,N-DIMETHYL-BENZENESULFONAMIDE MSI2A Regular 2.319 140.0703 [M+H-C2H5NOS]+ 40 1.728 1094235 0.654 3-Amino-4-methoxy-N,N-dimethylbenzenesulfonamide 3-amino-4-methoxy-N,N-dimethyl-benzenesulfonamide 235530 PubChem C9H14N2O3S LEDOHLBFUWTDPD-UHFFFAOYSA-N CN(C)S(=O)(=O)C1=CC(=C(C=C1)OC)N 387 0.703 747 784 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 3.13
2-AMINO-2-(HYDROXYMETHYL)PROPANE-1,3-DIOL MSI2A Regular 9.41 122.0808 [M+H]+ 20 2.354 179406 0.69 Tris base 2-amino-2-(hydroxymethyl)propane-1,3-diol HMDB0240288 HMDB C4H11NO3 LENZDBCJOHFCAS-UHFFFAOYSA-N NC(CO)(CO)CO 380 0.758 756 984 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 10.02
(1S,2S,8AR)-1-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL MSI2A InSource 0.904 217.0341 [M+H-2H2O-C4H8]+ 20 3.094 273995 0.397 MEGxp0_000113 (1S,2S,8aR)-1-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol 23872105 PubChem C20H36O2 LEOHDQKUMQKLMP-NDXZNEAXSA-N C/C(=C/CO)/CC[C@H]1[C@@]2(CCCC(C2CC[C@]1(C)O)(C)C)C 758 0.743 797 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.1
7ALPHA,24S-DIHYDROXY-4-CHOLESTEN-3-ONE MSI2A InSource 1.623 417.3361 [M+H]+ 20 3.081 10361100 0.974 7alpha,24S-dihydroxycholest-4-en-3-one 7alpha,24S-dihydroxy-4-cholesten-3-one LMST04030216 LipidMaps C27H44O3 LFFHZNXDGBQZCO-GXKBHXPCSA-N [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CC[C@@H](C(C)C)O)C)[H])[H])C 549 0.747 768 805 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.47
1,3,7,8-TETRAMETHYLXANTHINE MSI2A Regular 3.189 152.0812 [M+H-C2H3ON]+ 20 0.734 635109 0.804 8-Methylcaffeine 1,3,7,8-tetramethylxanthine 64115 PubChem C9H12N4O2 LFHHOHMIVKIHMG-UHFFFAOYSA-N CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C 338 0.686 860 950 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.72
[3-(1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]AMINE MSI2A InSource 2.158 122.0963 [M+H]+ 80 2.452 64686 0.531 3-(1H-1,2,4-Triazol-1-ylmethyl)aniline [3-(1,2,4-triazol-1-ylmethyl)phenyl]amine 6482004 PubChem C9H10N4 LFINNEVQJQXPHN-UHFFFAOYSA-N C1=CC(=CC(=C1)N)CN2C=NC=N2 785 0.65 871 949 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 2.89
ARACHIDONOYL-EA MSI2A InSource 0.992 348.2903 [M+H]+ 20 3.639 2373601 0.979 Anandamide (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide Arachidonoyl-EA HMDB0004080 HMDB C22H37NO2 LGEQQWMQCRIYKG-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)NCCO 854 0.79 890 941 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.72
ETHYL-ISOPROPYL-PHENYL-AMINE MSI2A Regular 2.023 164.1433 [M+H]+ 40 2.672 2929409 0.961 N-Ethyl-N-isopropylaniline ethyl-isopropyl-phenyl-amine 4193577 PubChem C11H17N LHGCJZLKSBOOTD-UHFFFAOYSA-N CCN(C1=CC=CC=C1)C(C)C 704 0.695 809 946 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Phenylisopropylamines 1.38
PE 10:0_22:1 MSI2A Regular 3.998 690.5069 [M+H]+ 20 0.662 4524646 0.811 PE 10:0_22:1 MDLB:0379344 MS-DIAL LipidBlast C37H72NO8P LJFHGJOINKBBSW-PFONDFGANA-N CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=C/CCCCCCCC 415 0.699 870 953 LipidBlast-Pos 4.41
N-ACETYL-BETA-ALANINE MSI2A Regular 4.85 114.0547 [M+H-H2O]+ 20 1.26 2982741 0.622 N-Acetyl-beta-alanine 3-[(1-hydroxyethylidene)amino]propanoic acid N-acetyl-beta-alanine HMDB0061880 HMDB C5H9NO3 LJLLAWRMBZNPMO-UHFFFAOYSA-N CC(O)=NCCC(O)=O 476 0.834 893 980 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.21
(9Z,12E)-15,16-DIHYDROXYOCTADECA-9,12-DIENOIC ACID MSI2A InSource 1.223 369.2628 [M+H-H2O]+ 20 4.399 1272642 0.49 MCULE-6062330038 (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid 45783236 PubChem C18H32O4 LKLLJYJTYPVCID-JVVXYUKTSA-N CCC(C(C/C=C/C/C=CCCCCCCCC(=O)O)O)O 666 0.689 730 923 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.86
2-(3,4-DIMETHOXYPHENYL)-5,6,7-TRIMETHOXY-4H-CHROMEN-4-ONE MSI2A InSource 1.178 329.1021 [M+H]+ 40 4.252 2033822 0.513 Sinensetin 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one HMDB0036633 HMDB C20H20O7 LKMNXYDUQXAUCZ-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 525 0.741 715 765 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 1.82
3ALPHA,17ALPHA-DIHYDROXY-5BETA-PREGNAN-20-ONE MSI2A InSource 0.959 359.2583 [M+H-2H2O]+ 20 3.74 5876408 0.912 3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one CHEBI:34353 ChEBI C21H34O3 LKQDFQLSEHWIRK-UKBVDAKRSA-N CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 719 0.736 692 835 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.42
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(1H-INDOL-3-YL)ETHYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 11.472 334.1393 [M+H]+ 20 1.25 973567 1 Glutamyltryptophan (4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid HMDB0028830 HMDB C16H19N3O5 LLEUXCDZPQOJMY-AAEUAGOBSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O 230 0.678 702 740 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.92
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID MSI2A InSource 9.432 271.0742 [M+H]+ 20 1.442 60526433 0.95 3-(Cystein-S-yl)acetaminophen (2R)-2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid HMDB0240217 HMDB C11H14N2O4S LLHICPSCVFRWDT-QMMMGPOBSA-N CC(=O)NC1=CC=C(O)C(SC[C@H](N)C(O)=O)=C1 971 0.893 980 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-cysteine-S-conjugates 10.42
HELIOTRINE MSI2A Regular 3.876 138.091 [M+H-C8H16O4]+ 40 2.625 7577547 0.966 Heliotrine Heliotrine CHEBI:5643 ChEBI C16H27NO5 LMFKRLGHEKVMNT-UJDVCPFMSA-N CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12 404 0.731 684 840 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 4.1
2-AMINO-2-(2-CHLOROPHENYL)ACETIC ACID MSI2A InSource 7.671 356.0722 [M+H]+ 40 2.369 7754893 0.97 2-Amino-2-(2-chlorophenyl)acetic acid 2-amino-2-(2-chlorophenyl)acetic acid 290729 PubChem C8H8ClNO2 LMIZLNPFTRQPSF-UHFFFAOYSA-N C1=CC=C(C(=C1)C(C(=O)O)N)Cl 742 0.672 792 918 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.14
2-[3-(2-QUINOLINYLMETHOXY)ANILINO]BENZOIC ACID MSI2A InSource 3.028 214.1225 [M+H]+ 40 3.267 6197927 0.864 2-[3-(2-quinolinylmethoxy)anilino]benzoic acid CHEBI:104023 ChEBI C23H18N2O3 LMPZHLXYBWGGNT-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NC4=CC=CC=C4C(=O)O 733 0.707 794 863 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives NA Quinolines and derivatives 2.06
4-AMINOBUTYL-(2-NITROPHENYL)AMINE MSI2A InSource 4.642 207.1125 [M+H-NH3]+ 40 2.61 10777876 0.929 N-(2-Nitrophenyl)butane-1,4-diamine 4-aminobutyl-(2-nitrophenyl)amine 2829593 PubChem C10H15N3O2 LMSPIBZJRMGTOC-UHFFFAOYSA-N C1=CC=C(C(=C1)NCCCCN)[N+](=O)[O-] 747 0.733 802 846 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 4.67
METHYL (Z)-OCTADEC-12-ENOATE MSI2A InSource 0.843 594.5458 [M+H]+ 20 2.731 8828229 0.966 cis-12-Octadecenoic acid methyl ester methyl (Z)-octadec-12-enoate 12963317 PubChem C19H36O2 LMWAESDDOGRMOK-FPLPWBNLSA-N CCCCC/C=CCCCCCCCCCCC(=O)OC 703 0.757 664 850 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.24
2-ETHYL-3-METHYLPYRAZINE MSI2A InSource 2.489 151.1227 [M+H]+ 40 2.95 9846276 0.959 2-Ethyl-3-methylpyrazine, 9CI 2-ethyl-3-methylpyrazine HMDB0041254 HMDB C7H10N2 LNIMMWYNSBZESE-UHFFFAOYSA-N CCC1=C(C)N=CC=N1 797 0.813 841 929 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 2.16
1-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A InSource 5.669 466.2928 [M+H]+ 20 0.06 6547607 0.995 PE(17:1(9Z)/0:0) 1-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine LMGP02050008 LipidMaps C22H44NO7P LNJNONCNASQZOB-HEDKFQSOSA-N [C@](COC(=O)CCCCCCC/C=CCCCCCCC)(O)([H])COP(OCCN)(O)=O 361 0.769 994 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.27
N,2-DIMETHYL-N-PHENYL-BUTYRAMIDE MSI2A Regular 1.481 108.0803 [M+H-C5H8O]+ 80 2.643 1385144 0.921 N,2-Dimethyl-N-phenylbutanamide N,2-dimethyl-N-phenyl-butyramide 163414 PubChem C12H17NO LNODIGSABOGNBQ-UHFFFAOYSA-N CCC(C)C(=O)N(C)C1=CC=CC=C1 755 0.754 813 823 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.55
GLN GLN MSI2A Regular 13.57 275.1348 [M+H]+ 20 3.122 263140 0.7 Gln Gln METLIN:23971 METLIN C10H18N4O5 LOJYQMFIIJVETK-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)CCC(=O)N)CCC(=O)N 704 0.683 797 938 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 14.26
N-[3-(DIMETHYLAMINO)PROPYL]PROPIONAMIDE MSI2A Regular 5.492 159.149 [M+H]+ 20 1.237 8020427 0.931 N-(3-(Dimethylamino)propyl)propionamide N-[3-(dimethylamino)propyl]propionamide 104430 PubChem C8H18N2O LPRTUAMEQDRMAZ-UHFFFAOYSA-N CCC(=O)NCCCN(C)C 467 0.73 816 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 4.91
3-[18-(3-KETO-3-METHOXY-PROPYL)-3,7,12,17-TETRAMETHYL-8,13-DIVINYL-22,23-DIHYDROPORPHIN-2-YL]PROPIONIC ACID METHYL ESTER MSI2A InSource 1.304 563.2658 [M+H]+ 80 3.27 18316781 0.982 Protoporphyrin IX dimethyl ester 3-[18-(3-keto-3-methoxy-propyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid methyl ester 194637 PubChem C36H38N4O4 LQBPATQBTSBIIH-UHFFFAOYSA-N CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C=C 849 0.844 898 916 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 1.68
5-AMINOPENTAN-1-OL MSI2A InSource 6.47 104.1066 [M+H]+ 20 1.043 2456284 0.952 5-Amino-1-pentanol 5-aminopentan-1-ol 75634 PubChem C5H13NO LQGKDMHENBFVRC-UHFFFAOYSA-N C(CCN)CCO 566 0.852 937 994 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Alkanolamines 6.44
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL MSI2A InSource 1.095 559.4723 [M+H]+ 40 2.915 549374 0.803 [(1S)-5-Methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol [(1S)-5-methyl-1-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol 16395956 PubChem C15H26O2 LQPMZMFZFJEKHJ-NRXISQOPSA-N CC1C[C@@]2(CCC1(CO2)CO)CCC=C(C)C 857 0.742 880 969 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 1.01
PC O-32:1 MSI2A Regular 3.675 718.5745 [M+H]+ 20 0.883 8143509 0.834 PC O-32:1 MDLB:0378887 MS-DIAL LipidBlast C40H80NO7P LQQMWURSSDKNHJ-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 475 0.761 886 990 LipidBlast-Pos 3.8
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A Regular 5.371 232.1541 [M+H]+ 40 0.995 12538973 0.969 Isobutyryl-L-carnitine (3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0000736 HMDB C11H21NO4 LRCNOZRCYBNMEP-SECBINFHSA-N CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 689 0.807 964 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.51
XANTHINE MSI2A InSource 5.059 153.0404 [M+H]+ 80 1.254 9310428 0.968 Xanthine 2,3,6,7-tetrahydro-1H-purine-2,6-dione Xanthine HMDB0000292 HMDB C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C1NC2=C(NC=N2)C(=O)N1 786 0.792 962 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 4.95
L-LEUCYL-L-THREONINE MSI2A InSource 9.133 233.1498 [M+H]+ 20 0.562 26096969 0.981 Leu-Thr L-leucyl-L-threonine CHEBI:73589 ChEBI C10H20N2O4 LRKCBIUDWAXNEG-CSMHCCOUSA-N CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 816 0.749 974 980 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.4
4-[[4-(DIETHYLAMINO)BENZYLIDENE]AMINO]BENZOIC ACID MSI2A Regular 2.196 150.1276 [M+H-C8H5NO2]+ 40 2.956 5144413 0.9 4-[(E)-{[4-(Diethylamino)phenyl]methylidene}amino]benzoic acid 4-[[4-(diethylamino)benzylidene]amino]benzoic acid 226497 PubChem C18H20N2O2 LROSVNOAGKRHAE-UHFFFAOYSA-N CCN(CC)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)O 588 0.724 716 824 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 1.8
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE MSI2A InSource 2.147 341.0804 [M+H]+ 40 2.754 3333917 0.826 3-[(4-Hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-(4-hydroxybenzyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone 371682 PubChem C14H16N2O3 LSGOTAXPWMCUCK-UHFFFAOYSA-N C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O 835 0.777 884 962 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.39
2-AMINOETHYL-[2-[2-[2-(2-AMINOETHYLAMINO)ETHYLAMINO]ETHYLAMINO]ETHYL]AMINE MSI2A InSource 11.944 226.1185 [M+H]+ 40 1.104 2215483 0.91 Pentaethylenehexamine 2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]amine 19990 PubChem C10H28N6 LSHROXHEILXKHM-UHFFFAOYSA-N C(CNCCNCCNCCNCCN)N 474 0.677 784 815 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Secondary amines 11.1
NAGLY 13:1/24:4 MSI2A InSource 1.404 716.5822 [M+H]+ 20 1.088 5761624 0.993 NAGly 13:1/24:4 MDLB:0335698 MS-DIAL LipidBlast C39H65NO5 LTBZITFXFLQDGM-ZWODMFBINA-N OC(=O)CN%20.CC/C=CC/C=CC/C=CC/C=CCCC%10CCCCCCCC(=O)%20.CCC/C=CCCCCCCCC(=O)O%10 347 0.713 765 810 LipidBlast-Pos NA NA NA NA NA 2.16
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE MSI2A InSource 0.889 376.3575 [M+H]+ 40 2.786 266105 0.991 farnesyl acetone (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one CHEBI:67252 ChEBI C18H30O LTUMRKDLVGQMJU-IUBLYSDUSA-N CC(=O)CCC=C(/C)CCC=C(/C)CCC=C(C)C 637 0.666 711 922 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 0.95
(2-METHYLBENZIMIDAZOL-1-YL)AMINE MSI2A InSource 3.209 164.1181 [M+H]+ 40 3.244 2027555 0.848 2-Methyl-1H-benzimidazol-1-amine (2-methylbenzimidazol-1-yl)amine 239700 PubChem C8H9N3 LUEUYMSSSQJYBN-UHFFFAOYSA-N CC1=NC2=CC=CC=C2N1N 535 0.675 640 796 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3.27
(10S,13S)-10-ISOPROPYL-9-METHYL-13-METHYLOL-3,9,12-TRIAZATRICYCLO[6.6.1.04,15]PENTADECA-1,4(15),5,7-TETRAEN-11-ONE MSI2A InSource 2.177 201.1385 [M+H]+ 80 3.623 4642642 0.805 (-)-Indolactam V (10S,13S)-10-isopropyl-9-methyl-13-methylol-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one 105000 PubChem C17H23N3O2 LUZOFMGZMUZSSK-LRDDRELGSA-N CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)CO 751 0.766 798 891 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid amides 2.18
9-OXOODE MSI2A InSource 1.347 295.2265 [M+H]+ 20 3.847 20306858 0.926 9-OxoODE (10E,12Z)-9-oxooctadeca-10,12-dienoic acid 9-OxoODE HMDB0004669 HMDB C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N CCCCCC=C/C=C/C(=O)CCCCCCCC(O)=O 871 0.818 878 930 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.4
ETHYL (9Z)-OCTADEC-9-ENOATE MSI2A InSource 0.862 628.5879 [M+H]+ 20 2.563 6776434 0.573 ethyl oleate ethyl (9Z)-octadec-9-enoate CHEBI:84940 ChEBI C20H38O2 LVGKNOAMLMIIKO-QXMHVHEDSA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC 412 0.742 572 811 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.36
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER MSI2A InSource 1.84 490.3533 [M+H-C8H16O2]+ 40 3.379 214167 0.591 Neotigogenin acetate acetic acid (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl) ester 313012 PubChem C29H46O4 LVRAKYNQYKVPIK-UHFFFAOYSA-N CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1 580 0.681 754 917 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.76
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE MSI2A InSource 1.765 316.1117 [M+H]+ 40 3.272 6405082 0.984 4-Hydroxy Omeprazole Sulfide 2-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridone 54055259 PubChem C16H17N3O2S LVUFHVGKGMRSQW-UHFFFAOYSA-N CC1=CNC(=C(C1=O)C)CSC2=NC3=C(N2)C=C(C=C3)OC 942 0.894 953 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 1.48
L-TRYPTOPHYL-L-VALINE MSI2A InSource 6.664 304.1656 [M+H]+ 20 2.117 10191139 0.98 Trp-Val L-tryptophyl-L-valine CHEBI:74877 ChEBI C16H21N3O3 LWFWZRANSFAJDR-JSGCOSHPSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 959 0.902 975 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.19
NAGLYSER 15:0/17:0 MSI2A InSource 2.843 655.5253 [M+NH4]+ 20 2.655 375223 0.989 NAGlySer 15:0/17:0 MDLB:0338584 MS-DIAL LipidBlast C37H70N2O7 LXDFIAPIXQCQPG-UHFFFAOYNA-N CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O 639 0.734 736 904 LipidBlast-Pos NA NA NA NA NA 3.76
PYRIDOXINE MSI2A Regular 3.354 170.0809 [M+H]+ 40 2.794 208554086 0.86 Pyridoxine 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol Pyridoxine HMDB0000239 HMDB C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N CC1=C(O)C(CO)=C(CO)C=N1 719 0.71 777 969 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Pyridoxines 4.11
(2R,3R,4S,5S,6R)-2-[3-(2-HYDROXYETHYL)-4-METHYLOL-HEX-5-ENOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 5.337 444.2961 [M+H]+ 40 2.696 9466801 0.983 (2R,3R,4S,5S,6R)-2-[3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[3-(2-hydroxyethyl)-4-methylol-hex-5-enoxy]-6-methylol-tetrahydropyran-3,4,5-triol 45360302 PubChem C15H28O8 LXZLWLTYJBHIOS-GUOHCIKTSA-N C=CC(CO)C(CCO)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 791 0.772 865 926 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 5.62
L-HISTIDYLGLYCINE MSI2A InSource 13.734 213.0979 [M+H]+ 20 0.709 3857236 0.978 His-Gly L-histidylglycine CHEBI:73930 ChEBI C8H12N4O3 LYCVKHSJGDMDLM-LURJTMIESA-N N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O 802 0.877 976 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 13.77
(1S)-1,5-ANHYDRO-2-O-(ALPHA-L-RHAMNOPYRANOSYL)-1-[5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-4H-CHROMEN-8-YL]-D-GLUCITOL MSI2A InSource 7.203 565.1553 [M+H]+ 40 3.694 9389655 0.978 vitexin 2''-O-alpha-L-rhamnoside (1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol CHEBI:32298 ChEBI C27H30O14 LYGPBZVKGHHTIE-HUBYJIGHSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 960 0.905 968 973 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 6.61
6-HYDROXYLUTEOLIN 5,6,7,4'-TETRAMETHYL ETHER MSI2A InSource 1.106 359.1129 [M+H]+ 40 4.307 6308125 0.87 6-Hydroxyluteolin 5,6,7,4'-tetramethyl ether LMPK12111241 LipidMaps C19H18O7 LYLDPYNWDVVPIQ-UHFFFAOYSA-N C=1(C(=C(C2=C(C1)OC(=CC2=O)C3=CC=C(C(=C3)O)OC)OC)OC)OC 877 0.858 909 952 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 1.67
L-TRYPTOPHYL-L-LEUCINE MSI2A InSource 5.977 318.1812 [M+H]+ 20 2.022 37508542 0.965 Trp-Leu L-tryptophyl-L-leucine CHEBI:74871 ChEBI C17H23N3O3 LYMVXFSTACVOLP-ZFWWWQNUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 964 0.901 974 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.64
PC O-38:6 MSI2A Regular 3.522 792.5888 [M+H]+ 20 0.642 5340447 0.955 PC O-38:6 MDLB:0378947 MS-DIAL LipidBlast C46H82NO7P LYVCXQZOQYYLAM-YQIZYYBANA-N CCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 565 0.827 963 990 LipidBlast-Pos 3.69
4-AMINO-N-(2,4-DIFLUOROPHENYL)BENZENESULFONAMIDE MSI2A InSource 1.283 258.0906 [M+H-C6H5F2N]+ 40 1.558 12853730 0.831 4-Amino-N-(2,4-difluorophenyl)benzenesulfonamide 4-amino-N-(2,4-difluorophenyl)benzenesulfonamide 2781278 PubChem C12H10F2N2O2S LYWJIXGZACXKRN-UHFFFAOYSA-N C1=CC(=CC=C1N)S(=O)(=O)NC2=C(C=C(C=C2)F)F 830 0.799 974 989 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 2.05
(2S)-2-[[(2R)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A InSource 7.229 304.1664 [M+H]+ 20 1.607 5641757 0.875 (2S)-2-[[(2R)-2-Amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 92295542 PubChem C16H21N3O3 LZDNBBYBDGBADK-UONOGXRCSA-N CC(C)[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N 792 0.667 860 890 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.23
4-[(1E)-3-HYDROXYPROP-1-EN-1-YL]-2,6-DIMETHOXYPHENOL MSI2A InSource 1.016 193.0858 [M+H-H2O]+ 20 2.6 779621 0.535 Sinapyl alcohol 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol HMDB0013070 HMDB C11H14O4 LZFOPEXOUVTGJS-ONEGZZNKSA-N COC1=CC(C=CCO)=CC(OC)=C1O 672 0.747 817 983 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.44
ACETIC ACID [5-(7-KETO-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTYL] ESTER MSI2A Regular 0.954 349.274 [M+H]+ 40 3.021 1049732 0.896 [5-(5,5,8a-Trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate acetic acid [5-(7-keto-5,5,8a-trimethyl-2-methylene-decalin-1-yl)-3-methyl-pentyl] ester 75368758 PubChem C22H36O3 LZGVQJDYLAUCGI-UHFFFAOYSA-N CC(CCC1C(=C)CCC2C1(CC(=O)CC2(C)C)C)CCOC(=O)C 591 0.653 689 722 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.3
(2-{[(2R)-2,3-BIS[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A InSource 4.641 524.3357 [M+H]+ 40 2.234 763554 1 PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) (2-{[(2R)-2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008443 HMDB C48H80NO8P LZLVZIFMYXDKCN-QJWFYWCHSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC 861 0.74 908 994 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.78
CAR(10:0) MSI2A InSource 3.739 314.2326 [M+H]+ 40 0.971 1945470 0.962 O-decanoyl-L-carnitine (3R)-3-(decanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(10:0) HMDB0062631 HMDB C17H33NO4 LZOSYCMHQXPBFU-OAHLLOKOSA-N [H][C@@](CC([O-])=O)(C[N+](C)(C)C)OC(=O)CCCCCCCCC 594 0.655 910 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.44
4-AMINOBUTYRIC ACID ETHYL ESTER MSI2A Regular 7.672 132.1014 [M+H]+ 20 1.296 14696161 0.957 Ethyl 4-aminobutanoate 4-aminobutyric acid ethyl ester 23365 PubChem C6H13NO2 MAFQLJCYFMKEJJ-UHFFFAOYSA-N CCOC(=O)CCCN 288 0.805 763 973 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.73
PELLITORINE MSI2A InSource 0.909 224.2007 [M+H]+ 40 2.587 22296035 0.993 pellitorine CHEBI:69686 ChEBI C14H25NO MAGQQZHFHJDIRE-BNFZFUHLSA-N CCCCCC=CC=CC(=O)NCC(C)C 931 0.883 941 975 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 1.67
L-SERYL-L-TYROSINE MSI2A InSource 11.564 269.1125 [M+H]+ 20 2.141 2045701 0.836 Ser-Tyr L-seryl-L-tyrosine CHEBI:73652 ChEBI C12H16N2O5 MALNXHYEPCSPPU-UWVGGRQHSA-N N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 883 0.887 933 987 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.06
1-ISOBUTYL-5-METHYL-PYRIMIDINE-2,4-QUINONE MSI2A Regular 2.127 127.05 [M+H-C4H8]+ 40 1.02 708435 0.917 1-Isobutyl-5-methylpyrimidine-2,4(1h,3h)-dione 1-isobutyl-5-methyl-pyrimidine-2,4-quinone 240106 PubChem C9H14N2O2 MCUUAPWMJRNOJB-UHFFFAOYSA-N CC1=CN(C(=O)NC1=O)CC(C)C 823 0.675 911 911 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 1.76
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A InSource 0.913 672.5269 [M+H]+ 20 2.033 464233 1 PPG.10 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxidanylpropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol 87390959 PubChem C30H62O11 MCVKSYYBBHNAFN-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 837 0.664 891 959 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.38
L-LEUCYL-L-VALINE MSI2A InSource 6.774 231.1705 [M+H]+ 20 0.574 369308106 0.968 Leu-Val L-leucyl-L-valine CHEBI:73579 ChEBI C11H22N2O3 MDSUKZSLOATHMH-IUCAKERBSA-N CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O 803 0.864 989 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.66
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID MSI2A InSource 3.559 386.2908 [M+H-H2O]+ 40 2.02 3762532 0.988 Aleuritic acid (9R,10S)-9,10,16-trihydroxypalmitic acid 222178 PubChem C16H32O5 MEHUJCGAYMDLEL-CABCVRRESA-N C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O 778 0.731 841 925 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 2.74
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE MSI2A InSource 5.432 267.17 [M+H]+ 40 2.962 755813152 0.971 Atenolol 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide HMDB0001924 HMDB C14H22N2O3 METKIMKYRPQLGS-UHFFFAOYSA-N CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 956 0.912 961 976 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 5.55
2-[(1-OXO-2-PHENOXYETHYL)AMINO]-3-PHENYLPROPANOIC ACID MSI2A InSource 3.693 234.1235 [M+H-CH2O2]+ 40 1.245 16333062 0.805 2-(2-Phenoxy-acetylamino)-3-phenyl-propionic acid 2-[(1-oxo-2-phenoxyethyl)amino]-3-phenylpropanoic acid 272826 PubChem C17H17NO4 MEXVAAGSEKDAHV-UHFFFAOYSA-N C1=CC=C(C=C1)CC(C(=O)O)NC(=O)COC2=CC=CC=C2 709 0.709 789 806 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.06
6-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)BENZO[B][1,4]BENZOTHIAZEPINE MSI2A InSource 3.333 313.1005 [M+2H]2+ 40 2.287 4436315 0.752 Quetiapine Dimer Impurity 6-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazino)benzo[b][1,4]benzothiazepine 24740561 PubChem C30H24N4S2 MFQIBYYFBRAARW-UHFFFAOYSA-N C1CN(CCN1C2=NC3=CC=CC=C3SC4=CC=CC=C42)C5=NC6=CC=CC=C6SC7=CC=CC=C75 758 0.796 892 912 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 2.94
PC 14:1_21:2 MSI2A Regular 3.653 770.5685 [M+H]+ 20 0.472 1896839 0.99 PC 14:1_21:2 MDLB:0346640 MS-DIAL LipidBlast C43H80NO8P MGGGQTQXWXRGEA-SKYXVPILNA-N CCCCCCC=C/CC=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C 391 0.792 907 913 LipidBlast-Pos 3.82
BENZHYDRYLAMINE MSI2A Regular 2.197 167.0854 [M+H-NH3]+ 80 2.406 13808525 0.992 Aminodiphenylmethane benzhydrylamine 7036 PubChem C13H13N MGHPNCMVUAKAIE-UHFFFAOYSA-N C1=CC=C(C=C1)C(C2=CC=CC=C2)N 922 0.848 949 951 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 3.03
1-(2-HYDROXYETHYL)-3-(2-METHOXYPHENYL)UREA MSI2A InSource 2.753 210.0759 [M+H-C3H5NO2]+ 40 2.797 1479116 0.539 1-(2-Hydroxyethyl)-3-(2-methoxyphenyl)urea 1-(2-hydroxyethyl)-3-(2-methoxyphenyl)urea 267339 PubChem C10H14N2O3 MHBFSVDLHXOGAG-UHFFFAOYSA-N COC1=CC=CC=C1NC(=O)NCCO 683 0.666 800 948 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 3.67
4-(4-AMINOPHENYL)MORPHOLIN-3-ONE MSI2A InSource 3.63 193.1333 [M+H]+ 40 2.148 3406499 0.897 4-(4-Aminophenyl)morpholin-3-one 4-(4-aminophenyl)morpholin-3-one 11194854 PubChem C10H12N2O2 MHCRLDZZHOVFEE-UHFFFAOYSA-N C1COCC(=O)N1C2=CC=C(C=C2)N 522 0.676 697 747 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 3.85
3-METHYL-7-PROPYL-XANTHINE MSI2A InSource 1.588 151.0614 [M+H-C3H6]+ 80 2.447 3019744 0.939 3-Methyl-7-propylxanthine 3-methyl-7-propyl-xanthine 3314397 PubChem C9H12N4O2 MHNVSFOURBQRPK-UHFFFAOYSA-N CCCN1C=NC2=C1C(=O)NC(=O)N2C 381 0.652 628 689 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.87
[4-METHYL-5-(1-METHYLIMIDAZOL-2-YL)THIAZOL-2-YL]AMINE MSI2A InSource 2.926 135.0997 [M+H-HS]+ 80 3.31 1588456 0.867 4-Methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine [4-methyl-5-(1-methylimidazol-2-yl)thiazol-2-yl]amine 16227799 PubChem C8H10N4S MHYCRLDCEBMUQM-UHFFFAOYSA-N CC1=C(SC(=N1)N)C2=NC=CN2C 609 0.761 678 801 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4,5-trisubstituted thiazoles 2.41
(2S)-2-{[(2S)-2-AZANIUMYL-3-PHENYLPROPANOYL]AMINO}PROPANOATE MSI2A Regular 8.021 237.123 [M+H]+ 20 0.154 12549655 0.978 Phe-Ala zwitterion (2S)-2-{[(2S)-2-azaniumyl-3-phenylpropanoyl]amino}propanoate CHEBI:133146 ChEBI C12H16N2O3 MIDZLCFIAINOQN-WPRPVWTQSA-N C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])C 589 0.962 987 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.18
PC O-34:3 MSI2A Regular 3.395 742.5736 [M+H]+ 20 0.537 10300853 0.999 PC O-34:3 MDLB:0378906 MS-DIAL LipidBlast C42H80NO7P MIKWCKCBCDZUNB-JRQMLGJJNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC=C/CC=C/CC=C/CCCCCCC 582 0.878 977 990 LipidBlast-Pos 3.77
(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONE MSI2A Regular 0.949 316.1908 [M+H]+ 80 2.465 16814199 0.93 (E)-Piperolein A (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one HMDB0030185 HMDB C19H25NO3 MIWPBXQTBYPJEF-XBXARRHUSA-N O=C(CCCCC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 712 0.735 857 864 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 1.3
BENZOIC ACID (1-LAMBDA1-OXIDANYL-2,2,6,6-TETRAMETHYL-4-PIPERIDYL) ESTER MSI2A InSource 1.566 136.0755 [M+H-C8H9O2]+ 40 2.713 451607 0.874 4-Benzoyloxy-TEMPO benzoic acid (1-lambda1-oxidanyl-2,2,6,6-tetramethyl-4-piperidyl) ester 2847363 PubChem C16H22NO3 MJEDTBDGYVATPI-UHFFFAOYSA-N CC1(CC(CC(N1[O])(C)C)OC(=O)C2=CC=CC=C2)C 640 0.817 782 893 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 1.3
3,6,9,12,15-PENTAOXATRICOSAN-1-OL MSI2A InSource 1.589 345.2312 [M+H-C8H16]+ 20 2.154 2625918 1 3,6,9,12,15-PENTAOXATRICOSAN-1-OL 3,6,9,12,15-pentaoxatricosan-1-ol DB08249 DrugBank C18H38O6 MJELOWOAIAAUJT-UHFFFAOYSA-N CCCCCCCCOCCOCCOCCOCCOCCO 591 0.654 758 850 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 1.44
ENANTHIC ACID [(8R,9S,10R,13S,14S,17S)-3,6-DIKETO-10,13-DIMETHYL-2,7,8,9,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTER MSI2A Regular 1.291 415.2849 [M+H]+ 40 3.816 518406 0.239 6-keto Testosterone Enanthate enanthic acid [(8R,9S,10R,13S,14S,17S)-3,6-diketo-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester 52224351 PubChem C26H38O4 MJJWFCLVIQKSSE-QJXQXWKHSA-N CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C 632 0.711 746 834 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 1.2
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A InSource 4.012 312.2169 [M+H]+ 40 1.603 61410459 0.975 Linoleyl carnitine (3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate HMDB0006469 HMDB C25H45NO4 MJLXQSQYKZWZCB-DQFWFXSYSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 878 0.734 932 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.12
1,7-DIOXACYCLOHEPTADECAN-8-ONE MSI2A InSource 2.445 372.3478 [M+H]+ 80 2.616 701226 0.938 1,7-Dioxacycloheptadecan-8-one 1,7-dioxacycloheptadecan-8-one 18826 PubChem C15H28O3 MKEIDVFLAWJKMY-UHFFFAOYSA-N C1CCCCC(=O)OCCCCCOCCCC1 740 0.694 777 951 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 1.5
(8S,10R,13R,17R)-17-[(E,1R)-4-ETHYL-1,5-DIMETHYL-HEX-2-ENYL]-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A Regular 0.902 411.3624 [M+H]+ 40 2.725 10417358 0.978 (8S,10R,13R,17R)-17-[(E,2R)-5-Ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (8S,10R,13R,17R)-17-[(E,1R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 75536003 PubChem C29H46O MKGZDUKUQPPHFM-DPZQRLQDSA-N CCC(/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C 917 0.805 941 951 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 1.53
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID MSI2A Regular 1.827 293.2107 [M+H-2H2O]+ 20 3.671 2382501 0.661 Corchorifatty acid F (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid HMDB0035919 HMDB C18H32O5 MKYUCBXUUSZMQB-MKZMYESJSA-N CCC=C/CC(O)C(O)C=CC(O)CCCCCCCC(O)=O 724 0.662 673 841 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 2.51
(7S,9R)-9-METHYL-14-METHYLENE-5,5-DIMETHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECAN-7-OL MSI2A InSource 1.994 367.3003 [M+H-2H2O]+ 40 3.704 936064 0.985 (7S,9R)-5,5-Bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol (7S,9R)-9-methyl-14-methylene-5,5-dimethylol-tetracyclo[11.2.1.01,10.04,9]hexadecan-7-ol 44631029 PubChem C20H32O3 MLSYHUFQDGSRNM-FSMMKHOTSA-N C[C@]12C[C@@H](CC(C1CCC34C2CCC(C3)C(=C)C4)(CO)CO)O 923 0.894 941 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 1.39
1-(9Z-HEPTADECENOYL)-2-(9Z-OCTADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A InSource 3.987 730.5386 [M+H]+ 20 0.115 965922 1 PE(17:1(9Z)/18:1(9Z)) 1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl)-glycero-3-phosphoethanolamine LMGP02010572 LipidMaps C40H76NO8P MLYDZMPNTAJTBN-VHQDNGOZSA-N [C@](COC(=O)CCCCCCC/C=CCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCC)([H])COP(OCCN)(O)=O 358 0.743 965 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.38
SCHAFTOSIDE MSI2A Regular 7.984 565.1555 [M+H]+ 40 4.186 760390 0.778 schaftoside CHEBI:9047 ChEBI C26H28O14 MMDUKUSNQNWVET-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1 588 0.786 788 845 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 7.18
(2S,3S,4AS)-2,3,7-TRIHYDROXY-9-METHOXY-4A-METHYL-3,4-DIHYDRO-2H-BENZO[C]CHROMEN-6-ONE MSI2A InSource 1.182 229.191 [M+H-2H2O]+ 40 3.011 2245403 0.575 Altenuene (2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one 34687 PubChem C15H16O6 MMHTXEATDNFMMY-WBIUFABUSA-N C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O 707 0.719 824 874 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans 2-benzopyrans 1.62
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE MSI2A InSource 1.003 515.2341 [M+H]+ 40 4.443 87044162 0.981 2-Hydroxy Atorvastatin Lactone 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide 10650434 PubChem C33H33FN2O5 MNECBMZJZFGTIK-JWQCQUIFSA-N CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O 672 0.728 739 803 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 1.68
(2-AMINO-4-NITRO-PHENYL)-METHYL-AMINE MSI2A InSource 3.761 168.0652 [M+H-OH]+ 40 2.669 117082 0.802 N1-Methyl-4-nitrobenzene-1,2-diamine (2-amino-4-nitro-phenyl)-methyl-amine 3420025 PubChem C7H9N3O2 MNIKERWISBANET-UHFFFAOYSA-N CNC1=C(C=C(C=C1)[N+](=O)[O-])N 682 0.705 812 874 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 3.14
2-ACETAMIDO-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-ALPHA-D-GLUCOPYRANOSE MSI2A Regular 9.149 294.1182 [M+H]+ 20 2.122 16490887 0.724 N-acetyl-alpha-D-muramic acid 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose CHEBI:47571 ChEBI C11H19NO8 MNLRQHMNZILYPY-MDMHTWEWSA-N C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O 626 0.76 810 914 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 8.48
1-DIBUTYLPHOSPHORYLBUTANE MSI2A InSource 1.053 219.1872 [M+H]+ 80 2.47 579153 0.929 Tributylphosphine oxide 1-dibutylphosphorylbutane 13138 PubChem C12H27OP MNZAKDODWSQONA-UHFFFAOYSA-N CCCCP(=O)(CCCC)CCCC 828 0.783 902 953 MONA Organic compounds Organophosphorus compounds Organic phosphines and derivatives Organophosphine oxides Organophosphine oxides 1.15
1-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE MSI2A Regular 4.071 190.086 [M+H-CH4O2]+ 80 3.224 16466673 0.98 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)-1-propanone 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one 132988634 PubChem C12H15NO4 MPMHRFOOZMFFBD-UHFFFAOYSA-N CC(C(=O)C1=CC2=C(C(=C1)OC)OCO2)NC 701 0.691 774 835 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 3.73
(2R,3R)-5-[(1E,3E)-HEPTA-1,3-DIENYL]-2,3-DIHYDROXY-6-METHYLOL-CYCLOHEXANONE MSI2A Regular 1.015 237.1484 [M+H-H2O]+ 40 3.283 764758 0.816 Palitantin (2R,3R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-methylol-cyclohexanone 6426939 PubChem C14H22O4 MPOXQBRZHHNMER-LYVKIYPKSA-N CCC/C=C/C=C/C1C[C@H]([C@H](C(=O)C1CO)O)O 757 0.785 846 916 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 1.67
2-(4-AMINOPIPERIDINO)-N-METHYL-ACETAMIDE MSI2A Regular 7.47 172.1446 [M+H]+ 20 0.841 9304678 0.959 2-(4-Aminopiperidin-1-yl)-N-methylacetamide 2-(4-aminopiperidino)-N-methyl-acetamide 18071178 PubChem C8H17N3O MPPMMKDXSXSUTG-UHFFFAOYSA-N CNC(=O)CN1CCC(CC1)N 311 0.728 824 923 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.3
8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLIC ACID METHYL ESTER MSI2A Regular 2.742 164.1069 [M+H-H2O]+ 40 2.369 1786605 0.935 CHEMBL412663 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester 592280 PubChem C10H15NO2 MPSNEAHFGOEKBI-UHFFFAOYSA-N CN1C2CCC1C(=CC2)C(=O)OC 597 0.71 738 753 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 3.3
(8-BUTYL-12,12-DIMETHYL-11-THIA-4,5,7-TRIAZATRICYCLO[7.4.0.02,6]TRIDECA-1(9),2,5,7-TETRAEN-3-YL)AMINE MSI2A InSource 2.112 318.1447 [M+H]+ 40 4.035 2603106 0.892 5-Butyl-8,8-dimethyl-3,6,8,9-tetrahydropyrazolo[3,4-b]thiopyrano[4,3-d]pyridin-1-amine (8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl)amine 4519806 PubChem C15H22N4S MPWCUTPIYOWTII-UHFFFAOYSA-N CCCCC1=NC2=NNC(=C2C3=C1CSC(C3)(C)C)N 487 0.663 627 747 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrazolopyridines Pyrazolopyridines 2.1
(5Z,8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-5,8,11-TRIENOIC ACID METHYL ESTER MSI2A Regular 1.19 335.2585 [M+H]+ 20 4.412 4416464 0.804 (+/-)14(15)-Epetre methyl ester (5Z,8Z,11Z)-13-(3-amyloxiran-2-yl)trideca-5,8,11-trienoic acid methyl ester 11002157 PubChem C21H34O3 MQCWCUDQEBWUAM-PHTXUDHCSA-N CCCCCC1C(O1)C/C=CC/C=CC/C=CCCCC(=O)OC 668 0.711 738 859 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.18
ILE GLY ILE MSI2A InSource 7.679 171.1127 [M+H]+ 20 1.032 3442137 0.966 Ile Gly Ile METLIN:20375 METLIN C14H27N3O4 MQFGXJNSUJTXDT-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NC(C(=O)O)C(C)CC)C(C)CC 458 0.685 896 924 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.34
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] ESTER MSI2A InSource 1.247 796.5935 [M+NH4]+ 20 2.677 896421 0.947 1,2-Dilinoleoylglycerol (9Z,12Z)-octadeca-9,12-dienoic acid [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] ester 6438297 PubChem C39H68O5 MQGBAQLIFKSMEM-MAZCIEHSSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=CC/C=CCCCCC 761 0.679 825 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.11
AZITHROMYCIN MSI2A InSource 5.113 214.1183 [M+2H]2+ 40 2.641 1130786 0.886 Azithromycin (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one Azithromycin HMDB0014352 HMDB C38H72N2O12 MQTOSJVFKKJCRP-BICOPXKESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 456 0.661 664 864 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminoglycosides 4.85
N-(3-ETHOXYPROPYL)-2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRAMIDE MSI2A InSource 3.004 184.0968 [M+H-2H2O]+ 40 3.065 425946 0.841 DL-Pantothenyl ethyl ether N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-butyramide 3856251 PubChem C11H23NO4 MRAMPOPITCOOIN-UHFFFAOYSA-N CCOCCCNC(=O)C(C(C)(C)CO)O 678 0.786 761 953 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 3.13
14-HYDROXY-5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID MSI2A Regular 1.594 375.1923 [M+K]+ 40 4.218 2186051 0.621 14-Hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 14-hydroxy-5,9-dimethyl-14-methylol-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 5088391 PubChem C20H32O4 MRBLTWPEPGRXQN-UHFFFAOYSA-N CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O 298 0.7 576 672 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 2.18
1-(4-METHOXYPHENYL)PIPERAZINE MSI2A Regular 3.73 176.1069 [M+H-NH3]+ 40 2.726 480158 0.946 1-(4-Methoxyphenyl)piperazine 1-(4-methoxyphenyl)piperazine 269722 PubChem C11H16N2O MRDGZSKYFPGAKP-UHFFFAOYSA-N COC1=CC=C(C=C1)N2CCNCC2 647 0.75 806 864 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.35
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE MSI2A InSource 4.373 343.2958 [M+H]+ 20 0 95499347 0.973 Cocamidopropyl betaine 2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate 20280 PubChem C19H38N2O3 MRUAUOIMASANKQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] 360 0.684 995 995 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.89
1-AMINO-2-PHENYL-CYCLOPROPANECARBOXYLIC ACID MSI2A Regular 6.846 178.086 [M+H]+ 40 2.76 535021 0.516 1-Amino-2-phenylcyclopropane-1-carboxylic acid 1-amino-2-phenyl-cyclopropanecarboxylic acid 12336810 PubChem C10H11NO2 MRUPFDZGTJQLCH-UHFFFAOYSA-N C1C(C1(C(=O)O)N)C2=CC=CC=C2 628 0.699 805 890 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.61
(1R,3R,3AS,4S,6Z,7R,9AR,10AR)-1-(HYDROXYMETHYL)-4,9A-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,3A,4,5,7,8,9,9A,10,10A-DODECAHYDRODICYCLOPENTA[A,D]CYCLOOCTENE-3,4-DIOL MSI2A InSource 1.015 377.321 [M+H-3H2O]+ 40 3.222 514621 1 cyclooctatin (1R,3R,3aS,4S,6Z,7R,9aR,10aR)-1-(hydroxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cyclooctene-3,4-diol CHEBI:78370 ChEBI C20H34O3 MSKFOQCDNOFJAT-VCRXIKTMSA-N [C@@]12(C[C@@]3(C(=CC[C@]([C@@]1([C@@H](C[C@@]2([H])CO)O)[H])(C)O)[C@H](CC3)C(C)C)C)[H] 689 0.72 809 878 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Tertiary alcohols 1.47
[4-[4-(4-METHYLPIPERAZINO)PIPERIDINO]PHENYL]AMINE MSI2A Regular 2.498 175.1229 [M+H-C5H12N2]+ 80 3.807 7053545 0.591 4-(4-(4-Methylpiperazin-1-yl)piperidin-1-yl)aniline [4-[4-(4-methylpiperazino)piperidino]phenyl]amine 58015748 PubChem C16H26N4 MSPNKVDLRJIFRZ-UHFFFAOYSA-N CN1CCN(CC1)C2CCN(CC2)C3=CC=C(C=C3)N 608 0.737 659 840 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Phenylpiperidines Phenylpiperidines 3.23
SERINE MSI2A InSource 9.541 106.0494 [M+H]+ 20 0.606 2145134 0.907 L-Serine (2S)-2-amino-3-hydroxypropanoic acid Serine HMDB0000187 HMDB C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N N[C@@H](CO)C(O)=O 606 0.938 998 998 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Serine and derivatives 9.72
2-AMINO-4-(3,4-DIMETHOXYPHENYL)-5-KETO-7,7-DIMETHYL-6,8-DIHYDRO-4H-CHROMENE-3-CARBONITRILE MSI2A InSource 2.705 292.1291 [M+H-C8H10O2]+ 40 2.447 3148615 0.661 2-Amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile 2-amino-4-(3,4-dimethoxyphenyl)-5-keto-7,7-dimethyl-6,8-dihydro-4H-chromene-3-carbonitrile 2828654 PubChem C20H22N2O4 MTKGWVZBQMXYSX-UHFFFAOYSA-N CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC(=C(C=C3)OC)OC)C(=O)C1)C 500 0.676 711 786 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 1.71
L-PROLYL-L-METHIONINE MSI2A InSource 9.025 247.1108 [M+H]+ 20 1.026 2611770 0.844 Pro-Met L-prolyl-L-methionine CHEBI:141444 ChEBI C10H18N2O3S MTWJTFBVRDGROD-YUMQZZPRSA-N [C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)CCSC 492 0.746 940 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.3
3-(PIPERIDIN-2-YL)PYRIDINE MSI2A InSource 4.061 266.1749 [M+H-CH3N]+ 40 2.164 66940449 0.946 Anabasine 3-(piperidin-2-yl)pyridine HMDB0004350 HMDB C10H14N2 MTXSIJUGVMTTMU-UHFFFAOYSA-N C1CCC(NC1)C1=CN=CC=C1 814 0.742 882 929 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 3.39
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 8.035 295.1648 [M+H]+ 20 1.102 9820260 0.935 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid 92148468 PubChem C15H22N2O4 MUFXDFWAJSPHIQ-TVYUQYBPSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N 776 0.858 945 977 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.15
BETONICINE MSI2A InSource 8.827 160.0966 [M+H]+ 40 1.247 2747103 0.961 Betonicine (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate Betonicine HMDB0029412 HMDB C7H13NO3 MUNWAHDYFVYIKH-RITPCOANSA-N C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O 900 0.817 947 947 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 8.04
2-(2-ISOPROPYL-5-METHYL-PHENOXY)ACETIC ACID MSI2A InSource 2.189 192.1381 [M+H-C3H6]+ 40 2.091 168660 0.85 2-(2-Isopropyl-5-methylphenoxy)acetic acid 2-(2-isopropyl-5-methyl-phenoxy)acetic acid 220116 PubChem C12H16O3 MURZAHIYMVFXCF-UHFFFAOYSA-N CC1=CC(=C(C=C1)C(C)C)OCC(=O)O 437 0.658 816 970 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 1.79
PYRIDINE-2,4-DICARBOXYLIC ACID DIETHYL ESTER MSI2A Regular 2.746 196.06 [M+H-C2H4]+ 20 1.009 3566787 0.903 Diethyl pyridine-2,4-dicarboxylate pyridine-2,4-dicarboxylic acid diethyl ester 170509 PubChem C11H13NO4 MUUDQLHCIAOWPR-UHFFFAOYSA-N CCOC(=O)C1=CC(=NC=C1)C(=O)OCC 299 0.702 753 799 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.76
PYRIDINE-3,4-DICARBOXYLIC ACID MSI2A InSource 5.889 140.0703 [M+H]+ 40 1.454 4696619 0.948 cinchomeronic acid pyridine-3,4-dicarboxylic acid CHEBI:46860 ChEBI C7H5NO4 MUYSADWCWFFZKR-UHFFFAOYSA-N OC(=O)c1ccncc1C(O)=O 714 0.705 833 848 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.61
PC 15:0_20:3 MSI2A Regular 3.43 770.5683 [M+H]+ 20 0.468 2714320 1 PC 15:0_20:3 MDLB:0346772 MS-DIAL LipidBlast C43H80NO8P MUZGPRQBPCWWLQ-XSMZTDTHNA-N CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=C/CC=C/CC=C/CC 414 0.792 912 913 LipidBlast-Pos 3.82
N-ACETYLSEROTONIN MSI2A InSource 2.403 299.0697 [2M+H]+ 20 1.416 1953173 0.678 N-Acetylserotonin N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide N-Acetylserotonin HMDB0001238 HMDB C12H14N2O2 MVAWJSIDNICKHF-UHFFFAOYSA-N CC(=O)NCCC1=CNC2=C1C=C(O)C=C2 830 0.702 950 980 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 2.24
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID MSI2A InSource 12.932 390.1776 [M+2H]2+ 40 2.919 390366 0.58 Prezatide (2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid DB11296 DrugBank C14H24N6O4 MVORZMQFXBLMHM-QWRGUYRKSA-N NCCCC[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)CN)C(O)=O 663 0.662 792 947 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 13.88
1-METHYLXANTHINE MSI2A InSource 2.697 167.0562 [M+H]+ 40 0.907 31276427 0.966 1-Methylxanthine 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1-Methylxanthine HMDB0010738 HMDB C6H6N4O2 MVOYJPOZRLFTCP-UHFFFAOYSA-N CN1C(=O)NC2=C(NC=N2)C1=O 805 0.811 956 986 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.96
FAPY-ADENINE MSI2A InSource 6.48 286.1143 [M+H]+ 40 2.642 236628 0.961 FAPy-adenine N-(4,6-diaminopyrimidin-5-yl)formamide FAPy-adenine HMDB0004816 HMDB C5H7N5O MVYUVUOSXNYQLL-UHFFFAOYSA-N NC1=NC=NC(N)=C1NC=O 895 0.778 917 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aminopyrimidines and derivatives 6.54
1-ACETYL-10A,12A-DIMETHYL-4,4A,4B,5,6,10B,11,12-OCTAHYDRO-1H-NAPHTH[2,1-F]ISOCHROMENE-3,8-QUINONE MSI2A InSource 0.864 478.4985 [M+Na]+ 40 3.879 1182121 0.587 1-Acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione 1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphth[2,1-f]isochromene-3,8-quinone 110062449 PubChem C21H26O4 MWNGEGBEVJTPIP-UHFFFAOYSA-N CC(=O)C1C2(CCC3C(C2CC(=O)O1)CCC4=CC(=O)C=CC34C)C 628 0.72 723 847 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyrans 1.38
PRAZEPAM MSI2A InSource 1.071 271.0607 [M+H-C4H6]+ 80 3.848 1696437 0.915 Prazepam 7-chloro-1-(cyclopropylmethyl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Prazepam HMDB0015527 HMDB C19H17ClN2O MWQCHHACWWAQLJ-UHFFFAOYSA-N ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 754 0.77 824 937 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 1.81
1-(2,3-DIMETHYLPHENYL)-2-(ETHYLAMINO)PROPAN-1-ONE MSI2A InSource 2.298 232.0965 [M+H-H2O]+ 40 3.173 19097505 0.964 1-(dimethylphenyl)-2-(ethylamino)propan-1-one 1-(2,3-dimethylphenyl)-2-(ethylamino)propan-1-one 137331629 PubChem C13H19NO MXBQQSYOKGUCTH-UHFFFAOYSA-N CCNC(C)C(=O)C1=CC=CC(=C1C)C 674 0.681 742 887 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.29
PIPERINE MSI2A Regular 0.941 286.1437 [M+H]+ 40 1.181 375108314 0.969 Piperine (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one Piperine HMDB0029377 HMDB C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N O=C(C=CC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 629 0.699 855 893 MONA Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.3
(1R,4AR,7S)-1,4A,7-TRIMETHYL-7-VINYL-3,4,4B,5,6,8,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 0.908 303.2318 [M+H]+ 20 3.68 74634041 0.958 pimara-7,15-dien-18-oic acid (1R,4aR,7S)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 10357584 PubChem C20H30O2 MXYATHGRPJZBNA-SSYYCLFMSA-N C[C@@]1(CCC2C(=CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C 751 0.791 800 820 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.4
3-(PYRROLIDIN-2-YL)PYRIDINE MSI2A InSource 3.236 164.1067 [M+H]+ 40 2.615 3297499 0.938 Nornicotine 3-(pyrrolidin-2-yl)pyridine HMDB0001126 HMDB C9H12N2 MYKUKUCHPMASKF-UHFFFAOYSA-N C1CNC(C1)C1=CC=CN=C1 764 0.722 801 817 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 3.84
VANCOMYCIN MSI2A InSource 9.702 306.1454 [M+2H]2+ 20 2.258 1175201 0.977 Vancomycin (1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,�.2¹�,¹�.1�,¹².1²�,³³.0¹�,²�.0³�,³�]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid HMDB0014653 HMDB C66H75Cl2N9O24 MYPYJXKWCTUITO-LYRMYLQWSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 896 0.769 929 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cyclic peptides 9.62
2-(1,3-BENZOXAZOL-2-YLTHIO)ACETIC ACID MSI2A InSource 2.031 360.0906 [M+H]+ 20 2.009 5350245 0.911 (1,3-Benzoxazol-2-ylthio)acetic acid 2-(1,3-benzoxazol-2-ylthio)acetic acid 684352 PubChem C9H7NO3S MZIJIHZQKNAQBF-UHFFFAOYSA-N C1=CC=C2C(=C1)N=C(O2)SCC(=O)O 219 0.743 614 908 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazoles Benzoxazoles 2.09
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.806 734.5687 [M+H]+ 20 0.491 34154746 0.985 PC(18:0/14:0) trimethyl(2-{[(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0008031 HMDB C40H80NO8P MZWGYEJOZNRLQE-KXQOOQHDSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC 467 0.894 950 951 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE MSI2A InSource 1.608 360.3628 [M+H]+ 40 1.8 27038178 0.987 (+)-(S)-ar-turmerone (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one CHEBI:70159 ChEBI C15H20O NAAJVHHFAXWBOK-ZDUSSCGKSA-N C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1 966 0.858 973 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.25
N-(4-PIPERIDYL)METHANESULFONAMIDE MSI2A InSource 6.077 274.1757 [M+H]+ 40 0.666 1910847 0.85 N-(Piperidin-4-yl)methanesulfonamide N-(4-piperidyl)methanesulfonamide 16227261 PubChem C6H14N2O2S NAEICDPYHCEZMG-UHFFFAOYSA-N CS(=O)(=O)NC1CCNCC1 541 0.672 973 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 5.94
PHE GLY GLY MSI2A InSource 10.08 280.129 [M+H]+ 20 1.148 3740288 0.852 Phe Gly Gly METLIN:19109 METLIN C13H17N3O4 NAXPHWZXEXNDIW-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NCC(=O)O)C[C]1[CH][CH][CH][CH][CH]1 807 0.694 959 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 10.57
N-BENZHYDRYLMETHANESULFONAMIDE MSI2A InSource 2.03 270.1853 [M+NH4]+ 40 2.543 193914 0.677 N-Benzhydrylmethanesulfonamide N-benzhydrylmethanesulfonamide 223287 PubChem C14H15NO2S NAYDFLVWRJIOAK-UHFFFAOYSA-N CS(=O)(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2 695 0.688 850 954 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.43
DIHYDROTHYMINE MSI2A InSource 3.497 129.0655 [M+H]+ 20 1.853 22332555 0.99 Dihydrothymine 5-methyl-1,3-diazinane-2,4-dione Dihydrothymine HMDB0000079 HMDB C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N CC1CNC(=O)NC1=O 940 0.925 974 995 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 3.94
SM(D18:1/18:1) MSI2A Regular 4.761 729.5928 [M+H]+ 20 0.141 8879585 0.997 SM(d18:1/18:1(9Z)) (2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium SM(d18:1/18:1) HMDB0012101 HMDB C41H81N2O6P NBEADXWAAWCCDG-QDDWGVBQSA-N CCCCCCCCCCCCCC=C[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=C/CCCCCCCC 590 0.85 974 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Phosphosphingolipids 4.14
(1S,8S,13R)-2-OXA-9-AZATETRACYCLO[6.5.1.01,5.09,13]TETRADECA-4,6-DIEN-3-ONE MSI2A InSource 4.075 232.1442 [M+H]+ 40 1.422 3507903 0.918 Norsecurinine (1S,8S,13R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one 11106439 PubChem C12H13NO2 NBGOALXYAZVRPS-FOGDFJRCSA-N C1C[C@@H]2[C@]34C[C@H](N2C1)C=CC3=CC(=O)O4 764 0.706 902 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolizidines Pyrrolizidines 3.28
2-SULFANYLBENZOIC ACID MSI2A InSource 2.819 150.0369 [M+H-H2O]+ 80 1.847 394435 1 Thiosalicylic acid 2-sulfanylbenzoic acid DB14026 DrugBank C7H6O2S NBOMNTLFRHMDEZ-UHFFFAOYSA-N OC(=O)C1=C(S)C=CC=C1 502 0.693 854 986 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives O-sulfanylbenzoic acids 2.34
1-(3-CHLOROPHENYL)-3-PHENETHYL-UREA MSI2A InSource 2.036 212.1433 [M+H-C7H4ClNO]+ 40 2.474 2957605 0.805 N-(3-Chlorophenyl)-N'-(2-phenylethyl)urea 1-(3-chlorophenyl)-3-phenethyl-urea 791966 PubChem C15H15ClN2O NBSJGBXKNIJALD-UHFFFAOYSA-N C1=CC=C(C=C1)CCNC(=O)NC2=CC(=CC=C2)Cl 798 0.723 839 950 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 1.66
PSYCHOTRINE MSI2A InSource 3.082 310.1286 [M+H]+ 40 4.539 1912537 0.479 Psychotrine CHEBI:8622 ChEBI C28H36N2O4 NCALAYAMQHIWMN-REIDKSKDSA-N CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12 543 0.682 672 810 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Emetine alkaloids NA Emetine alkaloids 2.9
N-METHYLTRYPTAMINE MSI2A InSource 2.34 253.1281 [M+H]+ 40 3.501 982030 0.63 N-Methyltryptamine [2-(1H-indol-3-yl)ethyl](methyl)amine N-Methyltryptamine HMDB0004370 HMDB C11H14N2 NCIKQJBVUNUXLW-UHFFFAOYSA-N CNCCC1=CNC2=CC=CC=C12 746 0.76 803 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 3.31
1-(4-PIPERIDYL)ETHANOL MSI2A InSource 5.469 186.1122 [M+H-H2O]+ 40 2.591 13642400 0.948 1-(4-Piperidyl)ethanol 1-(4-piperidyl)ethanol 338321 PubChem C7H15NO NDJKRLGXVKYIGQ-UHFFFAOYSA-N CC(C1CCNCC1)O 820 0.748 860 920 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.62
(5-METHYL-2-PYRROL-1-YL-PHENYL)AMINE MSI2A Regular 2.572 173.1068 [M+H]+ 80 3.504 3024123 0.93 5-Methyl-2-(1H-pyrrol-1-yl)aniline (5-methyl-2-pyrrol-1-yl-phenyl)amine 2776795 PubChem C11H12N2 NEENRPZEBOLMTI-UHFFFAOYSA-N CC1=CC(=C(C=C1)N2C=CC=C2)N 656 0.733 737 770 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Phenylpyrroles 1.77
ISOPROPALIN MSI2A InSource 2.666 219.149 [M+H]+ 80 3.816 1112732 0.864 Isopropalin CHEBI:82189 ChEBI C15H23N3O4 NEKOXWSIMFDGMA-UHFFFAOYSA-N CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O 547 0.691 654 708 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Dinitroanilines 1.74
(2-AMINOETHOXY)[(2R)-2,3-BIS(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 4.157 636.4601 [M+H]+ 20 0.127 1061036 0.95 PE(14:0/14:0) (2-aminoethoxy)[(2R)-2,3-bis(tetradecanoyloxy)propoxy]phosphinic acid HMDB0008821 HMDB C33H66NO8P NEZDNQCXEZDCBI-WJOKGBTCSA-N [H][C@@](COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC 514 0.799 985 993 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.48
1-(2-ETHYL-2-METHYL-TETRAHYDROPYRAN-4-YL)HEXAN-1-ONE MSI2A InSource 1.027 210.1487 [M+H]+ 40 2.664 664373 0.924 1-(2-Ethyl-2-methyloxan-4-yl)hexan-1-one 1-(2-ethyl-2-methyl-tetrahydropyran-4-yl)hexan-1-one 3115878 PubChem C14H26O2 NGFCCJPHTUMKQJ-UHFFFAOYSA-N CCCCCC(=O)C1CCOC(C1)(C)CC 692 0.741 765 931 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 1.05
(2E,4E,6E,8E)-10-{[(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-YL]OXY}-10-OXODECA-2,4,6,8-TETRAENOIC ACID MSI2A InSource 0.862 463.3789 [M+Na]+ 40 2.864 37454017 0.985 Fumagillin (2E,4E,6E,8E)-10-{[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid DB02640 DrugBank C26H34O7 NGGMYCMLYOUNGM-CSDLUJIJSA-N CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O 645 0.742 726 787 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.17
N-(2,6-DIMETHYLPHENYL)-2-(2-OXOPYRROLIDIN-1-YL)ETHANIMIDIC ACID MSI2A InSource 1.511 185.1283 [M+H-C8H11N]+ 40 1.451 78225432 0.878 Nefiracetam N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)ethanimidic acid DB13082 DrugBank C14H18N2O2 NGHTXZCKLWZPGK-UHFFFAOYSA-N CC1=CC=CC(C)=C1N=C(O)CN1CCCC1=O 663 0.853 933 979 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 1.54
2-PYRROLIDINO-1-(2-THIENYL)BUTAN-1-ONE MSI2A InSource 3.514 196.1805 [M+H-C5H4OS]+ 40 2.923 285430 0.888 1-(2-Thienyl)-2-pyrrolizinobutane-1-one 2-pyrrolidino-1-(2-thienyl)butan-1-one 129844609 PubChem C12H17NOS NGVNNJYFJYTCCO-UHFFFAOYSA-N CCC(C(=O)C1=CC=CS1)N2CCCC2 508 0.82 697 940 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 3.33
3-(5-{[(3Z)-2-HYDROXY-3H-INDOL-3-YLIDENE]METHYL}-2,4-DIMETHYL-1H-PYRROL-3-YL)PROPANOIC ACID MSI2A Regular 1.153 311.139 [M+H]+ 40 3.984 1241109 0.77 Orantinib 3-(5-{[(3Z)-2-hydroxy-3H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid DB12072 DrugBank C18H18N2O3 NHFDRBXTEDBWCZ-ZROIWOOFSA-N [H]C(C1=C(C)C(CCC(O)=O)=C(C)N1)=C1C(O)=NC2=CC=CC=C12 487 0.737 704 743 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 1.94
VAL PRO LEU MSI2A InSource 7.721 425.2758 [M+H]+ 20 1.773 4743090 0.984 Val Pro Leu METLIN:16547 METLIN C16H29N3O4 NHXZRXLFOBFMDM-UHFFFAOYSA-N C(N)(C(=O)N1C(CCC1)C(=O)NC(C(=O)O)CC(C)C)C(C)C 700 0.661 798 827 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 7.3
[2-(3-PYRIDYLMETHOXY)PHENYL]AMINE MSI2A InSource 3.227 174.0218 [M+H]+ 40 2.156 1483039 0.935 2-(Pyridin-3-ylmethoxy)aniline [2-(3-pyridylmethoxy)phenyl]amine 8027171 PubChem C12H12N2O NISBBHHUQZRGQA-UHFFFAOYSA-N C1=CC=C(C(=C1)N)OCC2=CN=CC=C2 847 0.83 946 960 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 2.38
2-[4-(METHYLAMINO)PHENYL]ACETIC ACID MSI2A Regular 2.062 166.0861 [M+H]+ 40 2.314 1088736 0.985 [4-(Methylamino)phenyl]acetic acid 2-[4-(methylamino)phenyl]acetic acid 290114 PubChem C9H11NO2 NJEQMJPXRHIYMD-UHFFFAOYSA-N CNC1=CC=C(C=C1)CC(=O)O 764 0.747 858 919 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 2.48
1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUM MSI2A InSource 4.603 183.1317 [Cat]+ 40 2.573 6126477 0.474 1-ethyl-3-methylimidazolium 1-ethyl-3-methyl-1H-imidazol-3-ium CHEBI:61326 ChEBI C6H11N2 NJMWOUFKYKNWDW-UHFFFAOYSA-N CCn1cc[n+](C)c1 513 0.691 708 771 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles N-substituted imidazoles 5.28
N-[(E)-[(2E,4E,7E)-UNDECA-2,4,7-TRIENYLIDENE]AMINO]NITROUS AMIDE MSI2A InSource 1.805 319.1656 [M+H]+ 40 3.343 1740355 0.484 triacsin c N-[(E)-[(2E,4E,7E)-undeca-2,4,7-trienylidene]amino]nitrous amide 9576787 PubChem C11H17N3O NKTGCVUIESDXPU-YLEPRARLSA-N CCC/C=C/C/C=C/C=C/C=N/NN=O 664 0.723 759 890 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Organic nitroso compounds Organic N-nitroso compounds 1.99
1-BENZYL-4-(3-ETHOXY-4-METHOXY-BENZYL)PIPERAZINE MSI2A InSource 2.621 129.0099 [M+H-C11H16N2]+ 40 1.974 327437 0.868 1-Benzyl-4-(3-ethoxy-4-methoxy-benzyl)-piperazine 1-benzyl-4-(3-ethoxy-4-methoxy-benzyl)piperazine 763298 PubChem C21H28N2O2 NMXVSQSDGLXNRU-UHFFFAOYSA-N CCOC1=C(C=CC(=C1)CN2CCN(CC2)CC3=CC=CC=C3)OC 285 0.742 741 884 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.93
1,1-DIMETHYLPIPERIDINIUM MSI2A Regular 3.319 114.1275 [Cat]+ 40 1.7 859772 0.52 mepiquat 1,1-dimethylpiperidinium CHEBI:90548 ChEBI C7H16N NNCAWEWCFVZOGF-UHFFFAOYSA-N C1CCCC[N+]1(C)C 640 0.7 907 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 4.29
1-PIPERIDIN-4-YLPIPERIDIN-3-OL MSI2A InSource 4.256 130.1589 [M+H]+ 40 2.102 50790 0.948 1,4'-Bipiperidin-3-OL 1-piperidin-4-ylpiperidin-3-ol 21091574 PubChem C10H20N2O NNQUIJQEUBAMTA-UHFFFAOYSA-N C1CC(CN(C1)C2CCNCC2)O 490 0.671 867 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.89
DAIMURON MSI2A InSource 1.999 462.2662 [M+H-C9H10]+ 40 2.507 963365 0.995 Daimuron CHEBI:81739 ChEBI C17H20N2O NNYRZQHKCHEXSD-UHFFFAOYSA-N Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1 675 0.675 730 907 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1.41
1,7-DIMETHYLURIC ACID MSI2A InSource 3.599 197.0668 [M+H]+ 40 1.942 3897655 0.97 1,7-Dimethyluric acid 1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 1,7-Dimethyluric acid HMDB0011103 HMDB C7H8N4O3 NOFNCLGCUJJPKU-UHFFFAOYSA-N CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2 947 0.813 957 972 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 3.95
APHIDICOLIN MSI2A InSource 1.667 481.2626 [M+H-2H2O]+ 80 3.215 226460 0.616 aphidicolin (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol Aphidicolin CHEBI:2766 ChEBI C20H34O4 NOFOAYPPHIUXJR-APNQCZIXSA-N [C@]12([C@]([C@@]([C@@H](CC1)O)(CO)C)(CC[C@@]3([C@@]24CC[C@]([C@H](C3)C4)(O)CO)[H])[H])C 827 0.792 866 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aphidicolane and stemodane diterpenoids 1.56
PROPAN-2-YL (Z)-7-[(1R,2R,3R)-3-OXIDANYL-5-OXIDANYLIDENE-2-[(E,3S)-3-OXIDANYLOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOATE MSI2A Regular 0.936 377.2689 [M+H-H2O]+ 20 3.786 17485667 0.968 Prostaglandin E2 isopropyl ester propan-2-yl (Z)-7-[(1R,2R,3R)-3-oxidanyl-5-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoate 71684700 PubChem C23H38O5 NOHLKSJQMSPOTB-FZNVCOGTSA-N CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=CCCCC(=O)OC(C)C)O)O 445 0.684 527 628 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.04
8-ACETYL-6,7-DIMETHOXY-COUMARIN MSI2A Regular 1.615 203.0702 [M+H-CH2O2]+ 40 2.335 758556 0.928 8-Acetyl-6,7-dimethoxycoumarin 8-acetyl-6,7-dimethoxy-coumarin 17750978 PubChem C13H12O5 NOPAMSBRHITOGE-UHFFFAOYSA-N CC(=O)C1=C2C(=CC(=C1OC)OC)C=CC(=O)O2 823 0.769 844 868 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives NA Coumarins and derivatives 1.19
L-LYSYL-L-ARGININE MSI2A InSource 13.252 206.1518 [M+H]+ 40 1.496 4430141 0.789 Lys-Arg L-lysyl-L-arginine CHEBI:74553 ChEBI C12H26N6O3 NPBGTPKLVJEOBE-IUCAKERBSA-N NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 776 0.702 935 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.37
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE MSI2A Regular 1.255 314.1384 [M+H]+ 20 1.429 616491 0.823 Moupinamide (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide HMDB0029365 HMDB C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N COC1=CC(C=CC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O 675 0.753 925 983 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2
(1R)-1-[(2S,4AR,4BS,6S,8R,8AS)-6-HYDROXY-2,4B,8-TRIMETHYL-8-METHYLOL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-2-YL]ETHANE-1,2-DIOL MSI2A InSource 1.559 353.248 [M+H-4H2O]+ 40 3.841 5759418 0.954 Kirenol (1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-2,4b,8-trimethyl-8-methylol-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 15736732 PubChem C20H34O4 NRYNTARIOIRWAB-JPDRSCFKSA-N C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O 949 0.932 953 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.71
PI-CER 34:0;3O MSI2A InSource 5.617 679.5392 [M+H]+ 20 0.066 1021903 0.938 PI-Cer 34:0;3O MDLB:0419613 MS-DIAL LipidBlast C40H80NO12P NSGKNPVGQDATFH-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC 361 0.87 994 999 LipidBlast-Pos Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 4.7
(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID MSI2A Regular 0.876 277.2522 [M+H-CH2O2]+ 20 2.034 2731887 0.978 (1R,4As,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methyl-pentyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid 23955908 PubChem C20H34O3 NSRKLZRKJJQJLD-KXBJDGJWSA-N CC(CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)O)C)CCO 344 0.772 494 523 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.49
L-LEUCYL-L-METHIONINE MSI2A InSource 7.149 263.1403 [M+H]+ 20 1.064 8413271 0.996 Leu-Met L-leucyl-L-methionine CHEBI:73584 ChEBI C11H22N2O3S NTISAKGPIGTIJJ-IUCAKERBSA-N CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O 904 0.867 970 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.91
(2S)-5-GUANIDINO-2-(METHYLAMINO)VALERIC ACID MSI2A Regular 13.423 130.0861 [M+H-CH5N3]+ 20 1.313 18523647 0.904 Arginine, N2-methyl-, L- (2S)-5-guanidino-2-(methylamino)valeric acid 73046 PubChem C7H16N4O2 NTWVQPHTOUKMDI-YFKPBYRVSA-N CN[C@@H](CCCN=C(N)N)C(=O)O 554 0.809 931 947 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 12.48
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID MSI2A InSource 0.914 279.2318 [M+H-H2O]+ 20 3.2 7087405 1 (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (9E,11Z)-8-hydroxyoctadeca-9,11-dienoic acid 45359531 PubChem C18H32O3 NTYHQKJCCYNCMG-LMEHAKNHSA-N CCCCCC/C=CC=CC(CCCCCCC(=O)O)O 971 0.931 975 978 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.35
1-(2-HYDROXYETHYL)-3-METHYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE MSI2A InSource 2.168 191.1541 [M+H-H2O]+ 80 3.397 66686448 0.958 1-(2-Hydroxyethyl)-3-Methyl-6,7-Dihydro-5~{h}-Indazol-4-One 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5H-indazol-4-one 660882 PubChem C10H14N2O2 NUFKJJIXCWBCHD-UHFFFAOYSA-N CC1=NN(C2=C1C(=O)CCC2)CCO 768 0.714 743 793 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.98
2-HYDROXY-3-(1H-INDOL-3-YL)BUTYRIC ACID MSI2A InSource 2.856 334.238 [M+H-CH2O2]+ 80 3.198 1658688 0.911 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid 2-hydroxy-3-(1H-indol-3-yl)butyric acid 12310809 PubChem C12H13NO3 NUFXPJOTSOMKFZ-UHFFFAOYSA-N CC(C1=CNC2=CC=CC=C21)C(C(=O)O)O 657 0.724 728 883 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 2.62
5BETA-DIHYDROTESTOSTERONE MSI2A InSource 1.711 680.5976 [2M+H]+ 40 3.489 903397 0.985 5b-Dihydrotestosterone (1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one 5beta-Dihydrotestosterone HMDB0006770 HMDB C19H30O2 NVKAWKQGWWIWPM-MISPCMORSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C 873 0.792 876 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.07
(Z)-7-[(1R,3R,5S)-3,5-DIHYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOIC ACID GLYCERYL ESTER MSI2A Regular 1.287 393.2645 [M+H-2H2O]+ 40 3.867 565257 0.491 (Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid 2,3-dihydroxypropyl ester (Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid glyceryl ester 127054469 PubChem C23H40O7 NWKPOVHSHWJQNI-VSWWLHLXSA-N CCCCC[C@@H](/C=C/C1[C@@H](C[C@@H]([C@@H]1C/C=CCCCC(=O)OCC(CO)O)O)O)O 705 0.702 785 922 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 2.03
ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTER MSI2A InSource 1.243 219.1127 [M+H]+ 40 3.374 416735 0.575 Ugandensolide acetic acid [(4S,5S,5aS,9aS)-4-hydroxy-1-keto-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benz[e]isobenzofuran-5-yl] ester 12444581 PubChem C17H24O5 NYFWOFCJTJKPJY-QDEZUTFSSA-N CC(=O)O[C@@H]1[C@H](C2=C(C(=O)OC2)[C@@]3([C@@H]1C(CCC3)(C)C)C)O 700 0.693 754 950 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 1.25
4-AMINO-1-[(2R,3R,4R,5R)-3-FLUORO-4-HYDROXY-3-METHYL-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE MSI2A InSource 4.443 170.0923 [M+H]+ 40 2.802 343710 0.851 2'-Deoxy-2'-fluoro-2'-C-methylcytidine 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one 6481236 PubChem C10H14FN3O4 NYPIRLYMDJMKGW-VPCXQMTMSA-N C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O)F 512 0.702 759 988 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 3.82
L-PHENYLALANYL-L-THREONINE MSI2A Regular 8.763 267.1337 [M+H]+ 40 2.268 7899888 0.602 Phe-Thr L-phenylalanyl-L-threonine CHEBI:73636 ChEBI C13H18N2O4 NYQBYASWHVRESG-MIMYLULJSA-N C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 820 0.749 879 953 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.75
3,3-DIETHYL-1H-PYRIDINE-2,4-DIONE MSI2A Regular 1.887 140.0701 [M+H-C2H4]+ 20 0.517 2200265 0.949 3,3-diethyl-1H-pyridine-2,4-dione CHEBI:94590 ChEBI C9H13NO2 NZASCBIBXNPDMH-UHFFFAOYSA-N CCC1(C(=O)C=CNC1=O)CC 465 0.835 902 921 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridines 1.5
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-4-ONE MSI2A InSource 2.875 373.1583 [M+H]+ 40 1.283 888636372 0.97 Deacetyldiltiazem (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one HMDB0002873 HMDB C20H24N2O3S NZHUXMZTSSZXSB-MOPGFXCFSA-N COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O 937 0.819 976 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines NA Benzothiazepines 3.34
(E)-5-(2,3-DIMETHYL-3-TRICYCLO[2.2.1.02,6]HEPTANYL)-2-METHYL-PENT-2-ENOIC ACID MSI2A InSource 0.991 207.138 [M+H-C3H6O2]+ 20 1.894 23811627 0.942 (E)-5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enoic acid 14059029 PubChem C15H22O2 NZSCHTYUGUVLHG-WEVVVXLNSA-N C/C(=CCCC1(C2CC3C1(C3C2)C)C)/C(=O)O 632 0.774 768 845 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.48
(2S)-2-AMINO-2-(1-NAPHTHYL)PROPIONIC ACID MSI2A InSource 5.427 306.1699 [M+H-NH3]+ 20 1.973 2589718 0.836 naphthyl-d-ala (2S)-2-amino-2-(1-naphthyl)propionic acid 28190006 PubChem C13H13NO2 OCLLVJCYGMCLJG-ZDUSSCGKSA-N C[C@](C1=CC=CC2=CC=CC=C21)(C(=O)O)N 684 0.723 801 881 NIST17 MSMS Organic compounds Benzenoids Naphthalenes NA Naphthalenes 5.56
3-[(1E,3E)-3,5-DIMETHYLHEPTA-1,3-DIENYL]-5,6-DIHYDROXY-7-KETO-6-METHYL-2-PYRINDAN-5-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 2.469 274.1435 [M+H]+ 40 3.785 6817076 0.813 Methyl 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-5,6-dihydroxy-6-methyl-7-oxocyclopenta[c]pyridine-5-carboxylate 3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-5,6-dihydroxy-7-keto-6-methyl-2-pyrindan-5-carboxylic acid methyl ester 128964479 PubChem C20H25NO5 OCPNGNBXODBFSW-NJHPPEEMSA-N CCC(C)/C=C(C)/C=C/C1=CC2=C(C=N1)C(=O)C(C2(C(=O)OC)O)(C)O 528 0.762 698 712 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.63
(1S,2R,9S,10R,13R,14S,17S,18S)-2,17,18-TRIMETHYL-6,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4(8),5-DIENE-9,17-DIOL MSI2A InSource 2.649 257.176 [M+H-2H2O]+ 40 4.128 1069690 0.418 4|A-Hydroxystanozolol (1S,2R,9S,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5-diene-9,17-diol 71749345 PubChem C21H32N2O2 OCUSYXNRARMJHS-JEZHLNCLSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C([C@H]4O)NN=C5)C 500 0.729 648 772 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrane steroids 2.25
L-PROLYL-L-ISOLEUCINE MSI2A InSource 6.148 342.239 [M+H]+ 20 2.056 47937815 0.938 Pro-Ile L-prolyl-L-isoleucine CHEBI:74790 ChEBI C11H20N2O3 OCYROESYHWUPBP-CIUDSAMLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 525 0.785 633 848 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.09
2-AMINO-N-ETHYL-4-METHYL-VALERAMIDE MSI2A InSource 5.881 159.1488 [M+H]+ 20 1.238 3273061728 0.966 2-Amino-4-methyl-pentanoic acid ethylamide 2-amino-N-ethyl-4-methyl-valeramide 14015061 PubChem C8H18N2O ODAKRYUDLXZGCT-UHFFFAOYSA-N CCNC(=O)C(CC(C)C)N 314 0.655 827 888 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.26
(4-FLUOROTETRAHYDROPYRAN-4-YL)METHYLAMINE MSI2A InSource 4.948 141.1017 [M+H-HF]+ 80 2.699 6868814 0.949 (4-Fluorotetrahydro-2H-pyran-4-yl)methanamine (4-fluorotetrahydropyran-4-yl)methylamine 46856407 PubChem C6H12FNO OFAYDVVDQZEUIY-UHFFFAOYSA-N C1COCCC1(CN)F 842 0.771 879 931 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 5.66
(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOIC ACID METHYL ESTER MSI2A Regular 0.92 319.2635 [M+H]+ 20 4.037 4429986 0.746 Methyl arachidonate (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid methyl ester 6421258 PubChem C21H34O2 OFIDNKMQBYGNIW-ZKWNWVNESA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC 677 0.765 722 860 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.29
2-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)ETHANOL MSI2A InSource 2.683 384.1745 [M+H]+ 40 2.795 35031213 0.988 Quetiapine Hydroxy Impurity 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazino)ethanol 10807021 PubChem C19H21N3OS OFLMIXVKBNAUIB-UHFFFAOYSA-N C1CN(CCN1CCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 950 0.891 961 964 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 3.38
2-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ACETALDEHYDE MSI2A InSource 1.269 107.0701 [M+H-C2H6O]+ 20 1.904 38153 0.623 (R)-Campholenic aldehyde 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde HMDB0034973 HMDB C10H16O OGCGGWYLHSJRFY-UHFFFAOYSA-N CC1=CCC(CC=O)C1(C)C 469 0.798 804 969 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 0.95
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE MSI2A Regular 8.45 298.114 [M+H]+ 20 1.065 1304732 1 7-methylguanosine 2-amino-9-[(2S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-7-methyl-purin-9-ium-6-olate 91746258 PubChem C11H15N5O5 OGHAROSJZRTIOK-AMKBJPJNSA-N CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])[C@@H]3C(C([C@@H](O3)CO)O)O 282 0.683 544 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 8.09
N-(2-PYRIDYL)-2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ACETAMIDE MSI2A InSource 2.343 151.1227 [M+H-C5H6N2]+ 80 2.948 4107022 0.952 N-(Pyridin-2-Yl)-2-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)acetamide N-(2-pyridyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide 30008778 PubChem C13H16N4O OGOQOFZVILXVSY-UHFFFAOYSA-N CC1=C(C(=NN1C)C)CC(=O)NC2=CC=CC=N2 621 0.693 701 805 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds N-arylamides N-arylamides 1.9
L-TRYPTOPHYL-L-ALANINE MSI2A InSource 8.606 276.1342 [M+H]+ 20 2.027 1279158 0.847 Trp-Ala L-tryptophyl-L-alanine CHEBI:73710 ChEBI C14H17N3O3 OHGNSVACHBZKSS-KWQFWETISA-N C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 952 0.862 970 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.28
[2-(2-AMINOBENZYL)PHENYL]AMINE MSI2A InSource 2.018 122.0598 [M+H]+ 80 2.718 101883 0.342 2,2'-Methylenedianiline [2-(2-aminobenzyl)phenyl]amine 81061 PubChem C13H14N2 OHKOAJUTRVTYSW-UHFFFAOYSA-N C1=CC=C(C(=C1)CC2=CC=CC=C2N)N 791 0.68 828 934 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.61
L-PROLYL-L-TYROSINE MSI2A InSource 9.191 279.1335 [M+H]+ 20 1.285 3882453 0.851 Pro-Tyr L-prolyl-L-tyrosine CHEBI:74799 ChEBI C14H18N2O4 OIDKVWTWGDWMHY-RYUDHWBXSA-N OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1 377 0.804 874 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.37
(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-CYANO-8,16-DIHYDROXY-18-KETO-9,11,13,15-TETRAMETHYL-1-OXACYCLOOCTADECA-4,6-DIEN-2-YL]CYCLOPENTANECARBOXYLIC ACID MSI2A InSource 2.073 224.143 [M+H-CH6O4]+ 80 3.697 5695417 0.515 Borrelidin (1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-18-keto-9,11,13,15-tetramethyl-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid 6436801 PubChem C28H43NO6 OJCKRNPLOZHAOU-UGKRXNSESA-N C[C@H]1C[C@H](C[C@@H]([C@H](/C(=CC=CC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C 686 0.708 753 814 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 2.49
2-[4-(2,5-DIMETHYLPYRROL-1-YL)PHENYL]ACETIC ACID MSI2A Regular 2.258 184.1116 [M+H-CH2O2]+ 80 3.393 3804230 0.844 [4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-acetic acid 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid 767161 PubChem C14H15NO2 OJKIUURDWZWFAM-UHFFFAOYSA-N CC1=CC=C(N1C2=CC=C(C=C2)CC(=O)O)C 741 0.773 828 841 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Phenylpyrroles 1.66
METHYL 7-[(1R,2R,3R)-3-HYDROXY-2-[(1E)-4-HYDROXY-4-METHYLOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPTANOATE MSI2A Regular 0.922 333.2423 [M+H-CH6O2]+ 20 3.548 19649740 0.957 Misoprostol methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate HMDB0015064 HMDB C22H38O5 OJLOPKGSLYJEMD-URPKTTJQSA-N CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 643 0.687 682 762 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.03
DIMETHYL-[2-[METHYL(4-PIPERIDYL)AMINO]ETHYL]AMINE MSI2A InSource 3.436 130.1588 [M+H]+ 40 2.377 504996 0.677 N,N,N'-Trimethyl-N'-piperidin-4-ylethane-1,2-diamine dimethyl-[2-[methyl(4-piperidyl)amino]ethyl]amine 551729 PubChem C10H23N3 OJSYQVSXEGDEID-UHFFFAOYSA-N CN(C)CCN(C)C1CCNCC1 691 0.737 913 996 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.54
2-(5-KETO-1-PROPYL-PYRROLIDIN-2-YL)ACETIC ACID MSI2A Regular 1.841 186.1123 [M+H]+ 20 0.951 2759638 0.922 5-Oxo-1-propyl-2-pyrrolidineacetic Acid 2-(5-keto-1-propyl-pyrrolidin-2-yl)acetic acid 71751384 PubChem C9H15NO3 OLNRYIJLDVURDG-UHFFFAOYSA-N CCCN1C(CCC1=O)CC(=O)O 571 0.682 947 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 2.37
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL MSI2A InSource 1.014 228.1956 [M+H-C2H6O2]+ 20 3.249 978601 0.876 (1S,6S,8R,11R)-6-(Hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol (1S,6S,8R,11R)-2,6,9-trimethyl-6-methylol-tricyclo[5.4.0.02,9]undecane-8,11-diol 23815357 PubChem C15H26O3 OLWYTMKUCGVHCZ-VQYQIXSWSA-N C[C@@]1(CCCC2([C@@H]3C1[C@H](C2(C[C@H]3O)C)O)C)CO 754 0.783 820 881 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 1.41
N(2)-METHYL-L-LYSINE MSI2A InSource 11.061 272.1602 [M+H-NH3]+ 40 0.786 3445227 0.879 N(2)-methyl-L-lysine N(2)-methyl-L-lysine CHEBI:21756 ChEBI C7H16N2O2 OLYPWXRMOFUVGH-LURJTMIESA-N CN[C@@H](CCCCN)C(O)=O 672 0.753 939 966 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 10.44
6-HYDROXYMELATONIN MSI2A InSource 2.952 236.0916 [M+H-NH3]+ 40 3.396 5022146 0.938 6-Hydroxymelatonin N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide 6-Hydroxymelatonin HMDB0004081 HMDB C13H16N2O3 OMYMRCXOJJZYKE-UHFFFAOYSA-N COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1 805 0.757 830 878 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 2.4
4-[(4-BUTYL-3,5-DIOXO-1,2-DIPHENYLPYRAZOLIDIN-4-YL)METHOXY]-4-OXOBUTANOIC ACID MSI2A InSource 1.981 234.1235 [M+H]+ 40 3.542 520206 0.508 Suxibuzone 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid HMDB0042019 HMDB C24H26N2O6 ONWXNHPOAGOMTG-UHFFFAOYSA-N CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 630 0.684 727 857 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.57
1,2-DI-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A Regular 3.934 716.5228 [M+H]+ 20 0.303 3449531 0.934 PE(17:1(9Z)/17:1(9Z)) 1,2-di-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine LMGP02011209 LipidMaps C39H74NO8P OOKVUXFXZHUJGT-VFCAVACVSA-N [C@](COC(=O)CCCCCCC/C=CCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCC)([H])COP(OCCN)(O)=O 547 0.718 947 976 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.38
2-PYRROLIDINO-1-(2-THIENYL)PENTAN-1-ONE MSI2A Regular 3.122 126.1272 [M+H-C5H4OS]+ 80 2.002 1641252 0.879 2-(Pyrrolidin-1-yl)-1-(thiophen-2-yl)pentan-1-one 2-pyrrolidino-1-(2-thienyl)pentan-1-one 71721462 PubChem C13H19NOS OOSRPGUQJAKBLV-UHFFFAOYSA-N CCCC(C(=O)C1=CC=CS1)N2CCCC2 586 0.76 700 726 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 3.22
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-5-CARBAMIMIDAMIDOPENTANOIC ACID MSI2A InSource 13.287 514.2988 [M+2H]2+ 40 1.749 1418241 0.992 Glutaminylarginine (2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-carbamimidamidopentanoic acid HMDB0028791 HMDB C11H22N6O4 OPINTGHFESTVAX-BQBZGAKWSA-N N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 510 0.659 780 883 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 14
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID MSI2A InSource 4.32 176.1278 [M+H-C5H8O]+ 20 0.332 1744639 0.878 3-Methyl-2-(3-methylbutanamido)butanoic acid 2-(isovalerylamino)-3-methyl-butyric acid 14719967 PubChem C10H19NO3 OPJHQXJQYXRMGN-UHFFFAOYSA-N CC(C)CC(=O)NC(C(C)C)C(=O)O 414 0.652 964 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.4
METHYL-[(7R,8S)-2-OXA-6-AZATRICYCLO[4.2.1.03,7]NONAN-8-YL]AMINE MSI2A Regular 4.616 124.0754 [M+H-CH5N]+ 40 2.334 10386562 0.712 (7S,7Ar)-N-methylhexahydro-1H-1,6-epoxypyrrolizin-7-amine methyl-[(7R,8S)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]amine 20106110 PubChem C8H14N2O OPMNROCQHKJDAQ-CRYROECRSA-N CN[C@H]1[C@@H]2C3CCN2CC1O3 582 0.661 707 727 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Loline alkaloids and derivatives Loline alkaloids and derivatives 5.06
6Z,9Z,12Z,15Z,18Z-HENEICOSAPENTAENOIC ACID MSI2A Regular 0.929 317.2473 [M+H]+ 20 3.835 6329469 0.964 6Z,9Z,12Z,15Z,18Z-heneicosapentaenoic acid LMFA01030823 LipidMaps C21H32O2 OQOCQFSPEWCSDO-JLNKQSITSA-N C(O)(=O)CCCC/C=CC/C=CC/C=CC/C=CC/C=CCC 656 0.82 729 843 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.64
1-(4-PYRIDYL)PIPERAZINE MSI2A InSource 3.535 167.1177 [M+H]+ 40 3.004 4841088 0.564 1-(4-Pyridyl)piperazine 1-(4-pyridyl)piperazine 70517 PubChem C9H13N3 OQZBAQXTXNIPRA-UHFFFAOYSA-N C1CN(CCN1)C2=CC=NC=C2 774 0.807 816 910 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Pyridinylpiperazines 3.95
(5E)-3-ALLYL-5-(1-METHYL-2-PYRIDYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE MSI2A Regular 1.491 134.0598 [M+H-C4H5NS2]+ 40 2.263 221264 0.901 3-Allyl-5-(1-methyl-1H-pyridin-2-ylidene)-2-thioxo-thiazolidin-4-one (5E)-3-allyl-5-(1-methyl-2-pyridylidene)-2-thioxo-thiazolidin-4-one 2060313 PubChem C12H12N2OS2 OSDPOVMRUCMJBN-MDZDMXLPSA-N CNC=CC=C/C1=C/C(=O)N(C(=S)S2)CC=C 556 0.728 806 857 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridines 1.42
(24E)-STIGMASTA-5,24(28)-DIEN-3BETA-OL MSI2A Regular 0.93 395.3678 [M+H-H2O]+ 40 3.304 2369290 0.933 fucosterol (24E)-stigmasta-5,24(28)-dien-3beta-ol LMST01040255 LipidMaps C29H48O OSELKOCHBMDKEJ-JUGJNGJRSA-N C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC/C(/C(C)C)=CC)[H])[H])C)[H])C 936 0.888 952 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 1.18
(8BETA,9BETA)-6,8-DIMETHYL-2-(2-METHYLBUT-3-EN-2-YL)ERGOLIN-9-YL ACETATE MSI2A InSource 1.724 502.3321 [M+H]+ 40 3.347 1783133 0.99 fumigaclavine C (8beta,9beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9-yl acetate CHEBI:64673 ChEBI C23H30N2O2 OSICWVVWEXKSBD-LFAYTRTRSA-N [H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C 571 0.665 719 774 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Ergoline and derivatives Clavines and derivatives Clavines and derivatives 2.7
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE MSI2A InSource 3.963 490.3531 [M+H-C6H12O6]+ 40 2.017 11820705 0.989 4-[2-Hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one 4-[2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexylidene]but-3-en-2-one 45783010 PubChem C19H30O8 OSUSRWMGHUUXBY-OHWUEDFNSA-N CC(=O)C=C=C1C(CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 739 0.748 852 891 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.22
STEAROYL-EA MSI2A Regular 0.985 328.3203 [M+H]+ 20 1.575 2452004 0.861 Stearoylethanolamide N-(2-hydroxyethyl)octadecanamide Stearoyl-EA HMDB0013078 HMDB C20H41NO2 OTGQIQQTPXJQRG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NCCO 886 0.787 943 977 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.9
SPHINGANINE MSI2A InSource 4.129 302.3052 [M+H]+ 20 1.934 38279657 0.965 Sphinganine (2S,3R)-2-aminooctadecane-1,3-diol Sphinganine HMDB0000269 HMDB C18H39NO2 OTKJDMGTUTTYMP-ZWKOTPCHSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 827 0.909 933 971 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.58
L-LEUCYL-L-LYSINE MSI2A InSource 8.419 245.1857 [M+H]+ 20 2.259 1123595 0.942 Leu-Lys L-leucyl-L-lysine CHEBI:73583 ChEBI C12H25N3O3 OTXBNHIUIHNGAO-UWVGGRQHSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O 743 0.66 847 925 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.11
(Z)-16-(ETHYLCARBAMOYLAMINO)HEXADEC-11-ENOIC ACID MSI2A InSource 2.653 326.3057 [M+H-H2O]+ 40 3.321 580319 0.975 CHEMBL560030 (Z)-16-(ethylcarbamoylamino)hexadec-11-enoic acid 44234916 PubChem C19H36N2O3 OUFBVXMGWWCVFO-CLFYSBASSA-N CCNC(=O)NCCCC/C=CCCCCCCCCCC(=O)O 678 0.661 760 888 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 2.18
N-(5-CHLORO-2H-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(OXAN-4-YLOXY)QUINAZOLIN-4-AMINE MSI2A InSource 3.895 210.1599 [M+H]+ 40 3.101 540134 0.945 Saracatinib N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine DB11805 DrugBank C27H32ClN5O5 OUKYUETWWIPKQR-UHFFFAOYSA-N CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1 621 0.769 719 906 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinazolinamines 3.61
4-[3-HEXYL-2,5-DIKETO-4-(2-KETO-2-METHOXY-ETHYL)-3-PYRROLIN-1-YL]BUTYRIC ACID MSI2A InSource 1.54 208.0967 [M+H-2H2O]+ 40 3.51 2093497 0.918 4-[3-Hexyl-4-(2-methoxy-2-oxoethyl)-2,5-dioxopyrrol-1-yl]butanoic acid 4-[3-hexyl-2,5-diketo-4-(2-keto-2-methoxy-ethyl)-3-pyrrolin-1-yl]butyric acid 125416452 PubChem C17H25NO6 OUSSCIZLSUCJTI-UHFFFAOYSA-N CCCCCCC1=C(C(=O)N(C1=O)CCCC(=O)O)CC(=O)OC 699 0.803 806 849 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Heterocyclic fatty acids 2.08
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2A InSource 5.283 527.3791 [2M+H]+ 40 2.522 3766315 0.918 1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine [(2R)-2-(methylcarbamoyloxy)-3-octoxy-propyl] 2-(trimethylammonio)ethyl phosphate 71684644 PubChem C18H39N2O7P OUTYDBKAYFQMHA-QGZVFWFLSA-N CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC 804 0.76 854 897 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 4.41
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-6-(3,4,5-TRIHYDROXYOXAN-2-YL)-4H-CHROMEN-4-ONE MSI2A InSource 8.173 565.1542 [M+H]+ 20 2.905 24394071 0.839 Corymboside 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one HMDB0030803 HMDB C26H28O14 OVMFOVNOXASTPA-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 727 0.76 796 908 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 7.18
N-[(2S,3R,4R,5S,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ETHANIMIDIC ACID MSI2A Regular 8.084 204.0864 [M+H-H2O]+ 20 2.561 27454045 0.876 N-acetyl-alpha-D-glucosamine N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid DB03740 DrugBank C8H15NO6 OVRNDRQMDRJTHS-PVFLNQBWSA-N [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O 887 0.829 901 933 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acyl-alpha-hexosamines 7.46
PC O-34:1 MSI2A Regular 3.651 746.605 [M+H]+ 20 0.493 60004786 0.992 PC O-34:1 MDLB:0378904 MS-DIAL LipidBlast C42H84NO7P OVZJGEFUWZPYRW-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 596 0.933 988 990 LipidBlast-Pos 3.8
(2S)-2,6-DIAMINO-5-[(3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANOIC ACID MSI2A InSource 15.248 325.1611 [M+H]+ 20 2.651 506427 0.982 5-(galactosylhydroxy)-L-Lysine (2S)-2,6-diamino-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanoic acid 66995551 PubChem C12H24N2O8 OWGKYELXGFKIHH-KVUIFDSDSA-N C(CC(CN)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C(=O)O)N 856 0.894 899 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 14.3
2-(2-AMINO-4-NITRO-ANILINO)ETHANOL MSI2A InSource 3.809 215.1023 [M+H]+ 40 3.411 291388812 0.973 2-((2-Amino-4-nitrophenyl)amino)ethanol 2-(2-amino-4-nitro-anilino)ethanol 3648504 PubChem C8H11N3O3 OWMQBFHMJVSJSA-UHFFFAOYSA-N C1=CC(=C(C=C1[N+](=O)[O-])N)NCCO 706 0.74 757 799 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 4.69
2-[2-[2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A InSource 1.044 309.2273 [M+H]+ 20 0.808 1758454 0.967 PPG.7 2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol 12827211 PubChem C21H44O8 OWRNLGZKEZSHGO-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 640 0.713 918 938 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.16
[2-(5-KETOPHENOTHIAZIN-10-YL)-1-METHYL-ETHYL]-DIMETHYL-AMINE MSI2A InSource 2.563 301.1369 [M+H]+ 40 2.547 22700189 0.968 Promethazine sulfoxide [2-(5-ketophenothiazin-10-yl)-1-methyl-ethyl]-dimethyl-amine 63032 PubChem C17H20N2OS OWTCLFIFAFHQIX-UHFFFAOYSA-N CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C 957 0.843 968 978 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazines Phenothiazines Phenothiazines 3.1
(2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-YL)AMINE MSI2A InSource 3.836 178.1224 [M+H]+ 40 2.733 42040805 0.881 2-Methyl-1,2,3,4-tetrahydroisoquinolin-5-amine (2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amine 14171269 PubChem C10H14N2 OXWNTTVDTPIYRD-UHFFFAOYSA-N CN1CCC2=C(C1)C=CC=C2N 770 0.786 818 867 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Aminoquinolines and derivatives 3.98
2-(2-METHOXYPHENYL)-2-(METHYLAMINO)CYCLOHEXANONE MSI2A Regular 2.393 216.1382 [M+H-H2O]+ 80 3.348 3908705 0.733 Methoxyketamine 2-(2-methoxyphenyl)-2-(methylamino)cyclohexanone 57483650 PubChem C14H19NO2 OYAUVHORXFUVAJ-UHFFFAOYSA-N CNC1(CCCCC1=O)C2=CC=CC=C2OC 563 0.764 685 735 NIST17 MSMS Organic compounds Benzenoids Phenol ethers Anisoles Anisoles 3.2
1-(1-ADAMANTYL)-3-(1-PROPYL-4-PIPERIDYL)UREA MSI2A InSource 2.91 130.1588 [M+H-C10H17N]+ 40 2.915 1318882 0.832 1-Adamantan-1-yl-3-(1-propyl-piperidin-4-yl)-urea 1-(1-adamantyl)-3-(1-propyl-4-piperidyl)urea 24849867 PubChem C19H33N3O OYDLKUZQSIKGSE-UHFFFAOYSA-N CCCN1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3 338 0.699 662 909 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.2
LINOLEIC ACID MSI2A Regular 0.91 281.2474 [M+H]+ 20 3.687 15947309 0.989 Linoleic acid (9Z,12Z)-octadeca-9,12-dienoic acid Linoleic acid HMDB0000673 HMDB C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCCC=C/CC=C/CCCCCCCC(O)=O 931 0.921 949 953 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.49
4-(4-METHYLPIPERAZINO)BUTYRIC ACID ETHYL ESTER MSI2A InSource 3.899 155.1176 [M+H-C2H6O]+ 80 3.207 2105480 0.946 Ethyl 4-(4-Methyl-1-piperazinyl)butanoate 4-(4-methylpiperazino)butyric acid ethyl ester 914998 PubChem C11H22N2O2 OYLUXBIBVCAYHD-UHFFFAOYSA-N CCOC(=O)CCCN1CCN(CC1)C 652 0.706 718 783 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 3.88
L-TYROSYL-L-VALINE MSI2A InSource 8.212 281.1489 [M+H]+ 20 0.894 15851002 0.956 Tyr-Val L-tyrosyl-L-valine CHEBI:75007 ChEBI C14H20N2O4 OYOQKMOWUDVWCR-RYUDHWBXSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 826 0.874 968 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.26
4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 1.444 151.0863 [M+H]+ 40 2.799 1385873 0.777 Ethyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate 4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid ethyl ester 58243478 PubChem C10H14N2O2 OYSSLPZFSXHQEY-UHFFFAOYSA-N CCOC(=O)C1CCC2=C(C1)C=NN2 677 0.779 764 789 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 1.64
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,4S)-4-HYDROXY-4-(1-PROPYLCYCLOBUTYL)BUT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID MSI2A InSource 1.863 412.3065 [M+H-H2O]+ 20 0.898 6109236 0.966 CHEMBL1628262 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-keto-cyclopentyl]enanthic acid 25886893 PubChem C23H38O5 PAYNQYXOKJDXAV-ZHIWTBQHSA-N CCCC1(CCC1)[C@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O)O 630 0.661 871 884 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.99
BUCHARAINE MSI2A Regular 2.09 162.0549 [M+H-C10H18O2]+ 80 1.347 1848229 0.935 Bucharaine CHEBI:3203 ChEBI C19H25NO4 PBWIOAMUZKICDN-JLHYYAGUSA-N CC(CCC(O)C(C)(C)O)=C/COc1cc(=O)[nH]c2ccccc12 606 0.771 940 972 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.77
3-IODO-4-PROPARGYLOXY-BENZALDEHYDE MSI2A InSource 0.926 130.1589 [M+H-CHIO]+ 40 2.355 535105 0.89 3-Iodo-4-(prop-2-yn-1-yloxy)benzaldehyde 3-iodo-4-propargyloxy-benzaldehyde 3419357 PubChem C10H7IO2 PCJAUPFGYNVSGX-UHFFFAOYSA-N C#CCOC1=C(C=C(C=C1)C=O)I 759 0.688 843 936 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 1.25
1-METHYL-3-NICOTINOYL-2-PIPERIDONE MSI2A InSource 2.093 263.1025 [M+H-H2O]+ 40 3.758 5821087 0.873 1-METHYL-3-NICOTINOYL-2-PIPERIDONE 1-methyl-3-nicotinoyl-2-piperidone 5084631 PubChem C12H14N2O2 PCOQHFLEFHSFHP-UHFFFAOYSA-N CN1CCCC(C1=O)C(=O)C2=CN=CC=C2 806 0.779 816 854 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 2.81
L-TYROSYL-L-GLUTAMIC ACID MSI2A InSource 11.966 311.1231 [M+H]+ 20 1.348 315545 0.934 Tyr-Glu L-tyrosyl-L-glutamic acid CHEBI:74883 ChEBI C14H18N2O6 PDSLRCZINIDLMU-QWRGUYRKSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O 447 0.679 909 952 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.55
L-TRYPTOPHYL-L-ASPARTIC ACID MSI2A InSource 10.139 320.1302 [M+H]+ 20 2.9 1801856 0.471 Trp-Asp L-tryptophyl-L-aspartic acid CHEBI:74868 ChEBI C15H17N3O5 PEEAINPHPNDNGE-JQWIXIFHSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O 571 0.668 734 965 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.06
5ALPHA-PREGN-2-EN-20-ONE MSI2A Regular 0.947 301.2525 [M+H]+ 20 3.677 23245111 0.95 5alpha-Pregn-2-en-20-one CHEBI:79921 ChEBI C21H32O PERPPAKFLWZECF-QYYVTAPASA-N CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 793 0.86 821 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Pregnane steroids 1.21
EPICATECHIN MSI2A InSource 1.789 371.0441 [M+H]+ 20 2.378 1908012 0.824 Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol Epicatechin HMDB0001871 HMDB C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 682 0.761 808 947 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechins 2.43
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-DIAMINO-2-{[(2R,3R,4R,5S,6R)-3-AMINO-6-(AMINOMETHYL)-4,5-DIHYDROXYOXAN-2-YL]OXY}-6-HYDROXYCYCLOHEXYL]OXY}-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]OXY}OXANE-3,4-DIOL MSI2A InSource 12.809 275.1234 [M+H-C6H12N2O3]+ 40 3.271 1466099 0.945 Neomycin (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol HMDB0015129 HMDB C23H46N6O13 PGBHMTALBVVCIT-VCIWKGPPSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 490 0.694 693 735 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates 4,5-disubstituted 2-deoxystreptamines 13.48
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 3.711 688.4916 [M+H]+ 20 0.143 590621 0.973 PE(16:1(9Z)/16:1(9Z)) (2-aminoethoxy)[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid HMDB0008957 HMDB C37H70NO8P PGPMCWZMPPZJML-NAFNZUQFSA-N [H][C@@](COC(=O)CCCCCCCC=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCC 512 0.796 985 993 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.35
(2S)-1-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A InSource 1.253 794.5778 [M+NH4]+ 20 2.414 5684231 0.982 DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0) (2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate HMDB0007250 HMDB C39H66O5 PGXBELQFNRPKBC-WBVIKXMWSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CC=C/CCCCC)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 626 0.775 817 957 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.12
TRAZODONE MSI2A InSource 3.76 388.154 [M+H-C10H13ClN2]+ 40 2.334 124137600 0.978 Trazodone 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one Trazodone HMDB0014794 HMDB C19H22ClN5O PHLBKPHSAVXXEF-UHFFFAOYSA-N ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 942 0.863 960 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.01
2-(2-THIENYL)-1H-PHENANTHR[9,10-D]IMIDAZOLE MSI2A InSource 2.122 165.0696 [M+H-C6H4N2S]+ 80 2.065 3916678 0.972 2-(2-Thienyl)-1H-phenanthro[9,10-d]imidazole 2-(2-thienyl)-1H-phenanthr[9,10-d]imidazole 302174 PubChem C19H12N2S PHUKLCJWJNHMFU-UHFFFAOYSA-N C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2NC(=N4)C5=CC=CS5 904 0.933 950 953 NIST20 HighRes MSMS Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrenes and derivatives 1.65
2-AMINO-2-METHYL-4-PHENYL-BUTYRIC ACID MSI2A Regular 5.345 194.1173 [M+H]+ 20 0.675 2921568 0.96 2-Amino-2-methyl-4-phenylbutanoic acid 2-amino-2-methyl-4-phenyl-butyric acid 232323 PubChem C11H15NO2 PHZKTNAAGCQMAO-UHFFFAOYSA-N CC(CCC1=CC=CC=C1)(C(=O)O)N 535 0.788 958 993 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.33
(2S)-2-HYDROXY-3-METHYL-N-[(1S)-1-{[(1S)-3-METHYL-2-OXO-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPIN-1-YL]CARBAMOYL}ETHYL]BUTANAMIDE MSI2A InSource 2.161 162.1276 [M+H]+ 40 2.664 2145569 0.855 Semagacestat (2S)-2-hydroxy-3-methyl-N-[(1S)-1-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]carbamoyl}ethyl]butanamide DB12463 DrugBank C19H27N3O4 PKXWXXPNHIWQHW-RCBQFDQVSA-N CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@H]1C2=CC=CC=C2CCN(C)C1=O 702 0.695 803 914 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.94
1-(3,7-DIHYDROXYPHENOXAZIN-10-YL)ETHANONE MSI2A Regular 2.28 258.0758 [M+H]+ 80 3.903 1881237 0.891 10-Acetyl-3,7-dihydroxyphenoxazine 1-(3,7-dihydroxyphenoxazin-10-yl)ethanone 167453 PubChem C14H11NO4 PKYCWFICOKSIHZ-UHFFFAOYSA-N CC(=O)N1C2=C(C=C(C=C2)O)OC3=C1C=CC(=C3)O 455 0.672 650 767 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Phenoxazines N-substituted phenoxazines 2.14
12-HYDROXYSENECIONAN-11,16-DIONE 4-OXIDE MSI2A InSource 3.676 200.0915 [M+H]+ 40 3.341 62892193 0.943 senecionine N-oxide 12-hydroxysenecionan-11,16-dione 4-oxide CHEBI:52070 ChEBI C18H25NO6 PLGBHVNNYDZWGZ-GPUZEBNTSA-N [H]C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H] 758 0.782 811 923 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 3.37
4,5,6-TRIMETHYL-2-SULFANYL-PYRIDINE-3-CARBONITRILE MSI2A InSource 1.678 235.1077 [M+H]+ 40 2.903 20103351 0.986 4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile 4,5,6-trimethyl-2-sulfanyl-pyridine-3-carbonitrile 380644 PubChem C9H10N2S PLYXVRVYCQKRHS-UHFFFAOYSA-N CC1=C(C(=C(N=C1C)S)C#N)C 657 0.705 784 865 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives 3-pyridinecarbonitriles 3-pyridinecarbonitriles 1.35
6-(5-HYDROXY-4-METHYLENE-CYCLOHEX-2-EN-1-YL)-2-METHYL-HEPT-2-EN-4-ONE MSI2A InSource 1.026 415.2122 [M+H-H2O]+ 40 2.109 5645237 0.742 6-(5-Hydroxy-4-methylidenecyclohex-2-en-1-yl)-2-methylhept-2-en-4-one 6-(5-hydroxy-4-methylene-cyclohex-2-en-1-yl)-2-methyl-hept-2-en-4-one 14543239 PubChem C15H22O2 PMJSCQFALQJUCS-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1CC(C(=C)C=C1)O 878 0.834 936 949 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.12
(E)-4-KETO-4-(N'-NICOTINOYLHYDRAZINO)BUT-2-ENOIC ACID MSI2A InSource 5.919 124.039 [M+H-C4H4N2O2]+ 40 2.161 464555 0.817 (E)-4-(2-Nicotinoylhydrazinyl)-4-Oxobut-2-Enoic Acid (E)-4-keto-4-(N'-nicotinoylhydrazino)but-2-enoic acid 1556813 PubChem C10H9N3O4 PMTJSWVYLYQGEU-ONEGZZNKSA-N C1=CC(=CN=C1)C(=O)NNC(=O)/C=C/C(=O)O 808 0.847 966 996 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxamides 6.83
DG 18:1_24:6 MSI2A InSource 0.992 748.6085 [M+NH4]+ 20 1.041 4400194 1 DG 18:1_24:6 MDLB:0168924 MS-DIAL LipidBlast C45H74O5 PMVZPCZMJRJGPQ-JCOFSSJMNA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 499 0.768 732 799 LipidBlast-Pos 1.21
L-VALYL-L-ISOLEUCINE MSI2A InSource 6.725 231.1699 [M+H]+ 20 0.928 237718293 0.963 Val-Ile L-valyl-L-isoleucine CHEBI:75012 ChEBI C11H22N2O3 PNVLWFYAPWAQMU-CIUDSAMLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O 885 0.872 977 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.57
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL MSI2A InSource 4.86 199.0823 [M+H]+ 20 0.922 80914650 0.957 5-Acetylamino-6-amino-3-methyluracil N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide 5-Acetylamino-6-amino-3-methyluracil HMDB0004400 HMDB C7H10N4O3 POQOTWQIYYNXAT-UHFFFAOYSA-N CN1C(=O)NC(N)=C(NC(C)=O)C1=O 887 0.745 985 990 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds N-arylamides N-acetylarylamines 5.27
1-(3-ETHYLPYRAZIN-2-YL)ETHAN-1-ONE MSI2A InSource 3.629 239.1751 [M+H]+ 40 3.254 6948456 0.781 2-Acetyl-3-ethylpyrazine 1-(3-ethylpyrazin-2-yl)ethan-1-one HMDB0029410 HMDB C8H10N2O PPJSYGVFDJEMRP-UHFFFAOYSA-N CCC1=NC=CN=C1C(C)=O 716 0.732 789 884 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 3.17
LURASIDONE MSI2A InSource 3.229 308.1426 [M+H-C19H28O2N2]+ 40 3.838 5328124 0.904 Lurasidone (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0²,�]decane-3,5-dione DB08815 DrugBank C28H36N4O2S PQXKDMSYBGKCJA-CVTJIBDQSA-N O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12 614 0.713 712 920 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-arylpiperazines 2.87
(1S,8R,10R,15S,22S,29R)-9,30-DIOXA-11,25-DIAZAPENTACYCLO[20.6.2.28,11.010,15.025,29]DOTRIACONTANE MSI2A InSource 1.811 202.1437 [M+2H]2+ 40 2.893 13632404 0.92 [1R-(1R*,4Ar*,11S*,12aR*,13R*,16aR*,23S*,24aR*)]-Eicosahydro-5H,17H-1,23:11,13-diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine (1S,8R,10R,15S,22S,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane 35026815 PubChem C28H50N2O2 PQYOPBRFUUEHRC-SCUYQTRWSA-N C1CCC[C@@H]2CCN3CCC[C@@H]([C@H]3O2)CCCCCC[C@H]4CCN5CCC[C@@H]([C@H]5O4)CC1 728 0.785 807 841 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 2.59
CAR(14:0) MSI2A InSource 3.802 300.2169 [M+H]+ 40 1.889 343229 0.932 Tetradecanoylcarnitine (3R)-3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(14:0) HMDB0005066 HMDB C21H41NO4 PSHXNVGSVNEJBD-LJQANCHMSA-N CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 530 0.671 911 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.33
LOSARTAN MSI2A InSource 1.446 309.0871 [M+H]+ 40 3.269 2078929 0.644 Losartan [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol Losartan HMDB0014816 HMDB C22H23ClN6O PSIFNNKUMBGKDQ-UHFFFAOYSA-N CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 606 0.73 756 847 MONA Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 1.76
1-(4-FLUOROPHENYL)-1-[3-(METHYLAMINO)PROPYL]-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE MSI2A InSource 2.297 325.1712 [M+H]+ 40 3.02 39858272 0.983 N-Desmethylcitalopram 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile HMDB0014021 HMDB C19H19FN2O PTJADDMMFYXMMG-UHFFFAOYSA-N CNCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 917 0.841 948 959 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 2.78
3-(4-PHENYL-1-PIPERAZINYL)PROPANE-1,2-DIOL MSI2A InSource 3.016 176.1067 [M+H]+ 40 3.113 2573507 0.509 3-(4-phenyl-1-piperazinyl)propane-1,2-diol CHEBI:93837 ChEBI C13H20N2O2 PTVWPYVOOKLBCG-UHFFFAOYSA-N C1CN(CCN1CC(CO)O)C2=CC=CC=C2 733 0.738 797 845 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.7
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID MSI2A Regular 5.542 268.1542 [M+H]+ 40 2.897 64552236 0.967 atenolol acid {4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetic acid CHEBI:83478 ChEBI C14H21NO4 PUQIRTNPJRFRCZ-UHFFFAOYSA-N CC(C)NCC(O)COc1ccc(CC(O)=O)cc1 756 0.729 803 878 MONA Organic compounds Benzenoids Phenol ethers NA Phenol ethers 4.95
1-(2-CHLOROBENZYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A InSource 3.204 260.0294 [2M+H]+ 40 1.304 21380025 0.966 1-(2-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid 1-(2-chlorobenzyl)-5-keto-pyrrolidine-3-carboxylic acid 2739199 PubChem C12H12ClNO3 PUUMWLAHRHUIBU-UHFFFAOYSA-N C1C(CN(C1=O)CC2=CC=CC=C2Cl)C(=O)O 979 0.853 986 998 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Oxoprolines 2.26
HEXADEC-15-YNOIC ACID MSI2A Regular 0.973 217.1955 [M+H-2H2O]+ 20 3.224 2387487 0.627 Hexadec-15-ynoic acid hexadec-15-ynoic acid 127256 PubChem C16H28O2 PUZGUNYANHPRKM-UHFFFAOYSA-N C#CCCCCCCCCCCCCCC(=O)O 707 0.807 764 901 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.39
2-[5-[(3Z,6Z)-2,12-DIHYDROXYDODECA-3,6-DIENYL]TETRAHYDROFURAN-2-YL]ACETIC ACID MSI2A Regular 1.318 309.2061 [M+H-H2O]+ 40 2.927 1088209 0.948 2-[5-[(3Z,6Z)-2,12-Dihydroxydodeca-3,6-dienyl]oxolan-2-yl]acetic acid 2-[5-[(3Z,6Z)-2,12-dihydroxydodeca-3,6-dienyl]tetrahydrofuran-2-yl]acetic acid 24150636 PubChem C18H30O5 PVHYZOUHABSMRT-QGXVWARISA-N C1CC(OC1CC(/C=CC/C=CCCCCCO)O)CC(=O)O 602 0.695 793 891 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 2.07
(E)-OCTADEC-11-ENOIC ACID METHYL ESTER MSI2A InSource 0.86 579.5344 [M+H]+ 20 2.901 14708376 0.997 Methyl vaccenate (E)-octadec-11-enoic acid methyl ester 5364432 PubChem C19H36O2 PVVODBCDJBGMJL-CMDGGOBGSA-N CCCCCC/C=C/CCCCCCCCCC(=O)OC 801 0.897 824 937 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.24
L-TRYPTOPHYL-L-GLUTAMIC ACID MSI2A InSource 10.565 334.1394 [M+H]+ 20 2.127 3509276 0.96 Trp-Glu L-tryptophyl-L-glutamic acid CHEBI:74869 ChEBI C16H19N3O5 PWIQCLSQVQBOQV-AAEUAGOBSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O 906 0.897 954 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.97
4-METHYL-5,6,7,8-TETRAHYDROQUINOLINE-8-CARBOXIMIDOTHIOIC ACID MSI2A InSource 2.398 218.1173 [M+H]+ 40 2.353 13118655 0.903 4-methyl-5,6,7,8-tetrahydroquinoline-8-carboximidothioic acid 172986 PubChem C11H14N2S PWPWEYFVLITGNU-UHFFFAOYSA-N CC1=C2CCCC(C2=NC=C1)C(=N)S 693 0.686 814 841 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Hydroquinolines Hydroquinolines 1.51
(Z)-OCTADEC-9-ENOIC ACID [(2S)-2-ACETOXY-3-HYDROXY-PROPYL] ESTER MSI2A InSource 1.002 556.5299 [M+H-H2O]+ 40 2.683 17036387 0.975 1-Oleoyl-2-acetyl-sn-glycerol (Z)-octadec-9-enoic acid [(2S)-2-acetoxy-3-hydroxy-propyl] ester 6437055 PubChem C23H42O5 PWTCCMJTPHCGMS-YRBAHSOBSA-N CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)C 778 0.751 846 962 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 1.18
PC 20:1_16:2 MSI2A Regular 3.745 784.5848 [M+H]+ 20 0.5 23016198 0.982 PC 20:1_16:2 MDLB:0349243 MS-DIAL LipidBlast C44H82NO8P PXDDRBHDOHBTAA-WISHXTPGNA-N CCCCCCCCC=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCC 414 0.791 912 913 LipidBlast-Pos 3.85
(5S,8AR)-5,8A-DIMETHYL-3-METHYLENE-5,6,7,8,9,9A-HEXAHYDRO-3AH-BENZO[F]BENZOFURAN-2-ONE MSI2A Regular 1.003 187.1481 [M+H-CH2O2]+ 40 3.061 1004976 0.849 AC1NTQ8E (5S,8aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one 5386173 PubChem C15H20O2 PXOYOCNNSUAQNS-YLFBSAQFSA-N C[C@H]1CCC[C@]2(C1=CC3C(C2)OC(=O)C3=C)C 784 0.772 825 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Eudesmanolides, secoeudesmanolides, and derivatives 1.23
ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER MSI2A InSource 1.725 468.4416 [M+H-C2H4O2]+ 40 3.853 717063 0.61 [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-acetoxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate acetic acid [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-acetoxy-17-hydroxy-11-keto-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester 131668456 PubChem C25H36O7 PXQRJZNDFRAFTF-JWGYNNGLSA-N CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O 715 0.744 772 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 1.96
(1S,2R,10R,13R,14S,18S)-9-HYDROXY-2,18-DIMETHYL-6,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4(8),5-DIEN-17-ONE MSI2A InSource 0.893 459.3219 [M+H]+ 40 3.631 1986744 0.702 (1S,2R,10R,13R,14S,18S)-2,18-dimethyl-9-oxidanyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-one (1S,2R,10R,13R,14S,18S)-9-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5-dien-17-one 131845141 PubChem C20H28N2O2 PYOPWRJXNRFQKF-RJYVFHQJSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC5=C(C4O)NN=C5)C 738 0.782 776 896 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrane steroids 1.61
SM 13:0;2O/20:1 MSI2A Regular 4.871 689.5605 [M+H]+ 20 0.14 4350874 1 SM 13:0;2O/20:1 MDLB:0439113 MS-DIAL LipidBlast C38H77N2O6P PYRAJILCBIROLG-HNENSFHCNA-N CCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=C/CCCCCCCC 598 0.941 992 993 LipidBlast-Pos NA NA NA NA NA 4.13
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 5.9 480.3083 [M+H]+ 20 1.063 55783318 0.974 LysoPE(18:1(9Z)/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid HMDB0011506 HMDB C23H46NO7P PYVRVRFVLRNJLY-MZMPXXGTSA-N [H][C@@](O)(COC(=O)CCCCCCCC=C/CCCCCCCC)COP(O)(=O)OCCN 893 0.779 972 972 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.17
4-ISOPROPYL-N-(4-MORPHOLINOPHENYL)BENZAMIDE MSI2A InSource 1.029 119.0854 [M+H-C10H14N2O]+ 40 2.534 666531 0.947 4-Isopropyl-N-(4-morpholin-4-yl-phenyl)-benzamide 4-isopropyl-N-(4-morpholinophenyl)benzamide 738877 PubChem C20H24N2O2 PZKJUGMBJJRQKJ-UHFFFAOYSA-N CC(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCOCC3 925 0.876 947 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 1.5
4-AMINO-1-METHYL-3-N-PROPYL-1H-PYRAZOLE-5-CARBOXAMIDE MSI2A Regular 3.968 183.1237 [M+H]+ 40 3.191 814859 0.492 4-amino-1-methyl-3-propylpyrazole-5-carboxamide 4-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide CHEBI:59006 ChEBI C8H14N4O PZMXDLWWQHYXGY-UHFFFAOYSA-N CCCc1nn(C)c(C(N)=O)c1N 383 0.669 573 740 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives 2-heteroaryl carboxamides 3.27
4-METHYL-6,7,8,9-TETRAHYDROPYRANO[3,2-G]QUINOLIN-2-ONE MSI2A InSource 1.093 287.1752 [M+H]+ 40 3.402 1067270 0.962 Coumarin 339 4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-one 100789 PubChem C13H13NO2 PZTQNUMZYIQRGY-UHFFFAOYSA-N CC1=CC(=O)OC2=C1C=C3CCCNC3=C2 699 0.738 788 831 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Chromenopyridines 1.44
(2S,3R)-2-AMINO-3-HYDROXY-BUTYRAMIDE MSI2A InSource 9.399 92.0702 [M+H]+ 20 1.251 1216438 0.898 (2S,3R)-2-Amino-3-hydroxybutanamide (2S,3R)-2-amino-3-hydroxy-butyramide 444078 PubChem C4H10N2O2 PZUOEYPTQJILHP-GBXIJSLDSA-N C[C@H]([C@@H](C(=O)N)N)O 517 0.651 975 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.77
1,9S,11R,15S-TETRAHYDROXY-13E-PROSTAENE MSI2A InSource 1.089 610.5043 [M+H-H2O]+ 40 3.502 2664802 0.545 PGF1a alcohol 1,9S,11R,15S-tetrahydroxy-13E-prostaene LMFA03010173 LipidMaps C20H38O4 PZXLDAYOXMEITH-YYFRNVAQSA-N C(O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O 770 0.764 806 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.4
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL MSI2A InSource 1.334 316.1113 [M+H]+ 40 3.345 6504734 0.982 5-O-Desmethyl Omeprazole Sulfide 2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]-3H-benzimidazol-5-ol 46781186 PubChem C16H17N3O2S QAPIOBRWGYAHRI-UHFFFAOYSA-N CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)O 944 0.894 950 968 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 1.62
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 3.713 702.507 [M+H]+ 20 0.057 1178458 1 PE(15:0/18:2(9Z,12Z)) (2-aminoethoxy)[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid HMDB0008895 HMDB C38H72NO8P QAXAIGXHZKFJPP-QYTRANCOSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 400 0.814 969 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.36
6-ISOPROPYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 0.973 349.2739 [M+H-C3H6O2]+ 40 2.662 2676511 0.985 3-Methyl-5-isopropyl-4-carbethoxy-2-cyclohexene-1-one 6-isopropyl-4-keto-2-methyl-cyclohex-2-ene-1-carboxylic acid ethyl ester 91120 PubChem C13H20O3 QBMOPULUXAKJTR-UHFFFAOYSA-N CCOC(=O)C1C(CC(=O)C=C1C)C(C)C 712 0.676 726 748 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 1.37
(E)-5-PHENYLPENT-4-EN-1-OL MSI2A Regular 1.771 145.1011 [M+H-H2O]+ 40 2.664 411550 0.912 (E)-5-phenylpent-4-en-1-ol (E)-5-phenylpent-4-en-1-ol 5371695 PubChem C11H14O QBQBSEZWJAWWCT-WEVVVXLNSA-N C1=CC=C(C=C1)/C=C/CCCO 712 0.653 834 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.43
BILIVERDIN MSI2A Regular 2.177 583.2557 [M+H]+ 40 4.205 1759052 1 Biliverdin 3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid Biliverdin HMDB0001008 HMDB C33H34N4O6 QBUVFDKTZJNUPP-BBROENKCSA-N CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC(O)=O)=C(N1)C=C1/N=C(/C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O 532 0.818 789 815 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 2.69
4-METHYL-1H-BENZIMIDAZOLE MSI2A InSource 1.531 133.0857 [M+H]+ 80 2.635 631667 0.514 7-Methyl-1H-benzo[d]imidazole 4-methyl-1H-benzimidazole 1519341 PubChem C8H8N2 QCXGJTGMGJOYDP-UHFFFAOYSA-N CC1=C2C(=CC=C1)NC=N2 852 0.825 903 914 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.7
2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL ESTER MSI2A InSource 3.67 188.0915 [M+H]+ 40 3.298 1128334 0.856 Methyl 2-[(3S)-piperidin-3-yl]acetate 2-[(3S)-3-piperidyl]acetic acid methyl ester 40153895 PubChem C8H15NO2 QDBQVCNGVFMIMU-ZETCQYMHSA-N COC(=O)C[C@@H]1CCCNC1 461 0.711 568 730 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.34
2-AMINO-9-[(1S,3R,4S)-4-HYDROXY-3-(HYDROXYMETHYL)-2-METHYLIDENECYCLOPENTYL]-6,9-DIHYDRO-3H-PURIN-6-ONE MSI2A InSource 4.343 152.0564 [M+H-C7H10O2]+ 80 2.109 389008 0.909 Entecavir 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-3H-purin-6-one HMDB0014585 HMDB C12H15N5O3 QDGZDCVAUDNJFG-FXQIFTODSA-N NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C 754 0.813 811 957 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues NA Nucleoside and nucleotide analogues 3.92
5-[(3S,5R,10S,13R,14S,17R)-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]PYRAN-2-ONE MSI2A Regular 1.123 369.243 [M+H-H2O]+ 40 3.324 474484 0.347 bufalin 5-[(3S,5R,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 10061 PubChem C24H34O4 QEEBRPGZBVVINN-ZXRSHIDQSA-N C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O 717 0.804 838 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Bufanolides and derivatives 1.1
L-METHIONINE S-OXIDE MSI2A InSource 11.775 166.0531 [M+H]+ 20 1.56 8663275 0.947 L-methionine S-oxide L-methionine S-oxide CHEBI:17016 ChEBI C5H11NO3S QEFRNWWLZKMPFJ-YGVKFDHGSA-N CS(=O)CC[C@H](N)C(O)=O 916 0.871 958 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 12.03
N'-(3,3-DIMETHYL-4H-ISOQUINOLIN-1-YL)-4-METHOXY-BENZOHYDRAZIDE MSI2A InSource 2.268 179.0702 [M+H-C11H15N3]+ 40 1.969 5808459 0.927 N'-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-4-methoxybenzohydrazide N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methoxy-benzohydrazide 748260 PubChem C19H21N3O2 QELNSISJWGTNPI-UHFFFAOYSA-N CC1(CC2=CC=CC=C2C(=N1)NNC(=O)C3=CC=C(C=C3)OC)C 943 0.926 967 996 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydroisoquinolines Dihydroisoquinolines 3.04
(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL DIACETATE MSI2A InSource 0.991 289.1625 [M+H-C5H8O5]+ 40 3.59 6403868 0.802 inuchinenolide C (3aS,4S,4aR,5S,7S,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-2-oxododecahydroazuleno[6,5-b]furan-5,7-diyl diacetate CHEBI:69346 ChEBI C19H26O7 QFJNAUKGMNMIGV-IZZBGLMFSA-N C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O 610 0.681 679 845 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 1.06
(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID MSI2A Regular 0.965 301.2166 [M+H-H2O]+ 40 3.218 104472092 0.963 Steviol (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 452967 PubChem C20H30O3 QFVOYBUQQBFCRH-VQSWZGCSSA-N C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O 963 0.898 970 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 1.59
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER MSI2A InSource 1.054 253.1772 [M+H-C9H10O3]+ 20 3.933 770602 0.574 (10-Hydroxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid (10-hydroxy-9-isopropyl-1,6-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) ester 14155777 PubChem C24H32O5 QFWCWMZSCXWBAK-ZHACJKMWSA-N CC(C)C1C(CC2(C(O2)CCC3(C(C1O)O3)C)C)OC(=O)/C=C/C4=CC=CC=C4 668 0.777 746 866 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 0.86
DIBENZO[B,D]IODOLIUM MSI2A InSource 2.125 152.0616 [Cat-I]+ 80 2.612 2331806 0.989 dibenziodolium dibenzo[b,d]iodolium CHEBI:77986 ChEBI C12H8I QFXKXRXFBRLLPQ-UHFFFAOYSA-N [I+]1c2ccccc2-c2ccccc12 878 0.894 920 922 NIST17 MSMS Organic compounds Organohalogen compounds Aryl halides Aryl iodides Aryl iodides 3.01
(2S)-2-AMINO-2-ETHYL-GLUTARIC ACID MSI2A InSource 10.797 176.0913 [M+H]+ 20 1.431 56505757 0.973 Eglu (2S)-2-amino-2-ethyl-glutaric acid 5311079 PubChem C7H13NO4 QFYBYZLHPIALCZ-ZETCQYMHSA-N CC[C@](CCC(=O)O)(C(=O)O)N 722 0.882 949 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.46
ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER MSI2A InSource 1.67 371.2584 [M+H-C4H12O6]+ 40 4.109 4828368 0.885 [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-acetoxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate acetic acid [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-acetoxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester 131668464 PubChem C25H38O7 QGAODEALOJFHBD-UODAZPPYSA-N CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C)O 944 0.928 951 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 2
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 1.058 357.2793 [M+H-H2O]+ 40 2.888 197968 0.966 UNII-I2617LFT4V (3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 6454814 PubChem C20H34O2 QGKQXZFZOIQFBI-BJOXDUDZSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O 635 0.654 701 943 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.05
3-METHYLOXOLAN-2-ONE MSI2A Regular 1 101.0593 [M+H]+ 20 1.924 92227 0.881 Dihydro-3-methyl-2(3H)-furanone 3-methyloxolan-2-one HMDB0035143 HMDB C5H8O2 QGLBZNZGBLRJGS-UHFFFAOYSA-N CC1CCOC1=O 382 0.809 692 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.85
2-AMINO-N-CYCLOHEXYL-ETHANESULFONAMIDE MSI2A InSource 4.406 100.1118 [M+H-C2H5NO2S]+ 20 1.305 1388891 0.814 2-Amino-N-cyclohexylethanesulfonamide 2-amino-N-cyclohexyl-ethanesulfonamide 3145398 PubChem C8H18N2O2S QGUOUKYIMUNAJL-UHFFFAOYSA-N C1CCC(CC1)NS(=O)(=O)CCN 237 0.825 948 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonamides 5.05
ANDROSTERONE MSI2A InSource 1.566 489.8164 [2M+H]+ 40 3.537 550276 0.575 Androsterone (1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one Androsterone HMDB0000031 HMDB C19H30O2 QGXBDMJGAMFCBF-HLUDHZFRSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C 695 0.718 753 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.11
METHYL (8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOATE MSI2A Regular 0.87 321.2788 [M+H]+ 20 3.551 8235763 0.968 cis-8,11,14-Eicosatrienoic acid methyl ester methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate 5363092 PubChem C21H36O2 QHATYOWJCAQINT-JPFHKJGASA-N CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC 793 0.762 805 910 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.25
4-(2-AMINO-1-HYDROXYETHYL)PHENOL MSI2A InSource 7.37 295.1653 [M+H-H2O]+ 40 1.679 1204305 0.967 octopamine 4-(2-amino-1-hydroxyethyl)phenol CHEBI:17134 ChEBI C8H11NO2 QHGUCRYDKWKLMG-UHFFFAOYSA-N NCC(O)c1ccc(O)cc1 623 0.715 871 977 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 6.49
1-OCTADECANOYL-2-(9Z,12Z-HEPTADECADIENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.478 772.5845 [M+H]+ 20 0.507 28060104 0.994 PC(18:0/17:2(9Z,12Z)) 1-octadecanoyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphocholine LMGP01011587 LipidMaps C43H82NO8P QHSSPICKLMYIHE-SAYJRJQVSA-N [C@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CC/C=CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 414 0.811 912 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
1-HEXADECANOYL-RAC-GLYCEROL MSI2A Regular 1.845 331.2845 [M+H]+ 20 2.731 1247124 0.93 MG(16:0/0:0/0:0)[rac] 1-hexadecanoyl-rac-glycerol LMGL01010001 LipidMaps C19H38O4 QHZLMUACJMDIAE-UHFFFAOYSA-N OCC(COC(=O)CCCCCCCCCCCCCCC)(O)[H] 322 0.694 669 793 MONA Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 1.28
DIPHENYLMETHANOL MSI2A Regular 2.091 167.0853 [M+H-H2O]+ 80 2.421 148537288 0.971 Diphenylmethanol diphenylmethanol 7037 PubChem C13H12O QILSFLSDHQAZET-UHFFFAOYSA-N C1=CC=C(C=C1)C(C2=CC=CC=C2)O 926 0.799 938 948 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.15
2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL MSI2A InSource 4.118 430.3169 [M+NH4]+ 40 3.632 576143 0.578 Goshonoside F5 2-({2-hydroxy-1,4a-dimethyl-5-[(3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol HMDB0038541 HMDB C32H54O13 QIOMMMCQFIBVKA-MHWRWJLKSA-N CC(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O 705 0.728 755 941 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 4.24
(2E,4E,10Z)-N-ISOBUTYLHEXADECA-2,4,10-TRIENAMIDE MSI2A InSource 0.882 334.3105 [M+H]+ 40 2.878 39371269 0.971 (2E,4E,10Z)-N-(2-Methylpropyl)hexadeca-2,4,10-trienamide (2E,4E,10Z)-N-isobutylhexadeca-2,4,10-trienamide 71665601 PubChem C20H35NO QJFBVQUFPMOHQK-YXGHSTMBSA-N CCCCC/C=CCCCC/C=C/C=C/C(=O)NCC(C)C 893 0.777 927 965 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 1.6
L-TYROSYL-L-ISOLEUCINE MSI2A InSource 7.224 295.1655 [M+H]+ 20 0.946 15543110 0.976 Tyr-Ile L-tyrosyl-L-isoleucine CHEBI:74993 ChEBI C15H22N2O4 QJKMCQRFHJRIPU-XDTLVQLUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 832 0.843 967 980 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.17
1-(2-ISOPROPOXYPHENYL)PIPERAZINE MSI2A InSource 3.543 182.081 [M+H]+ 40 2.392 612804 0.787 1-(2-Isopropoxyphenyl)piperazine 1-(2-isopropoxyphenyl)piperazine 10944016 PubChem C13H20N2O QJULELIONYLITF-UHFFFAOYSA-N CC(C)OC1=CC=CC=C1N2CCNCC2 539 0.693 751 795 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.46
THIOPERAMIDE MSI2A InSource 1.756 269.0765 [M+H]+ 40 3.4 508207 0.702 Thioperamide CHEBI:81391 ChEBI C15H24N4S QKDDJDBFONZGBW-UHFFFAOYSA-N S=C(NC1CCCCC1)N1CCC(CC1)c1c[nH]cn1 597 0.69 695 858 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 1.5
N-METHYL-N-(O-TOLYL)ACETAMIDE MSI2A Regular 2.108 122.0964 [M+H-C2H2O]+ 80 2.785 647563 0.937 Acetamide, N-methyl-N-(2-methylphenyl)- N-methyl-N-(o-tolyl)acetamide 68451 PubChem C10H13NO QKIDBCKIVIQWLL-UHFFFAOYSA-N CC1=CC=CC=C1N(C)C(=O)C 800 0.702 844 862 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.5
6-C-GLUCOSYLNARINGENIN MSI2A InSource 6.521 416.1347 [M+H-H2O]+ 40 3.795 1774036 0.828 Hemiphloin 6-C-Glucosylnaringenin LMPK12140223 LipidMaps C21H22O10 QKPKGDDHOGIEOO-PXECAZGPSA-N C=1(C(=C(C2=C(C1)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O)O 589 0.73 739 803 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid C-glycosides 5.74
7-[2,6-DIMETHYL-8-(2-METHYL-1-OXOBUTOXY)-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID MSI2A InSource 2.253 356.2669 [M+NH4]+ 40 4.003 1361712 0.934 7-[2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid CHEBI:94971 ChEBI C24H38O6 QLJODMDSTUBWDW-UHFFFAOYSA-N CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C 756 0.81 836 875 MONA Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 2.03
3-(3-CARBOXYPROPANOYLAMINO)-4-METHYL-BENZOIC ACID MSI2A Regular 4.489 252.0866 [M+H]+ 40 3.869 6192016 0.385 3-(3-Carboxypropanamido)-4-methylbenzoic acid 3-(3-carboxypropanoylamino)-4-methyl-benzoic acid 2866843 PubChem C12H13NO5 QLUUIIDXMPFVCG-UHFFFAOYSA-N CC1=C(C=C(C=C1)C(=O)O)NC(=O)CCC(=O)O 591 0.663 686 846 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 3.99
L-ISOLEUCYL-L-HISTIDINE MSI2A InSource 10.795 382.2448 [M+H]+ 20 1.492 2994229 0.915 Ile-His L-isoleucyl-L-histidine CHEBI:73520 ChEBI C12H20N4O3 QNBYCZTZNOVDMI-HGNGGELXSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O 329 0.72 823 933 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.73
(2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-7,9,13-TRIMETHYL-5'-METHYLENE-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 3.193 426.3583 [M+H]+ 40 3.505 380497 0.512 (2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol (2R,3R,4R,5R,6S)-2-[(4S,6R,7S,8R,9S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 45360251 PubChem C45H70O16 QNYOCAYOHKMFCQ-OLPWHGRMSA-N C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9 653 0.706 775 830 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 4
(2E,6E,10E)-13-[(2R)-6-HYDROXY-2,8-DIMETHYL-CHROMAN-2-YL]-2,6,10-TRIMETHYL-TRIDECA-2,6,10-TRIENOIC ACID MSI2A InSource 0.882 431.3521 [M+H]+ 40 3.831 19950110 0.983 trans-delta-Tocotrienoloic acid (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-chroman-2-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid 10455173 PubChem C27H38O4 QOFWRHWADNWKSU-LRXIOGKNSA-N CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C(=O)O)O 665 0.755 758 884 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin E compounds 1.36
HECOGENIN MSI2A InSource 1.683 467.3007 [M+H-H2O]+ 20 4.889 4365834 0.768 Hecogenin (25R)-12-oxo-spirostan-3beta-ol Hecogenin LMST01080014 LipidMaps C27H42O4 QOLRLLFJMZLYQJ-LOBDNJQFSA-N C1C[C@@H](C[C@@]2(CC[C@@]3([C@](CC([C@]4([C@]3(C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](CC6)C)O5)[H])C)=O)([C@@]12C)[H])[H])[H])O 576 0.721 636 863 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.51
BIOTIN SULFONE MSI2A InSource 4.632 255.1081 [M+H]+ 40 3.928 2137512 0.576 Biotin sulfone 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ�-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid Biotin sulfone HMDB0004818 HMDB C10H16N2O5S QPFQYMONYBAUCY-ZKWXMUAHSA-N [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 474 0.714 605 709 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Biotin and derivatives NA Biotin and derivatives 5.11
16A-HYDROXYDEHYDROISOANDROSTERONE MSI2A InSource 1.008 265.1953 [M+H-3H2O]+ 40 3.442 702702 0.829 16a-Hydroxydehydroisoandrosterone (1S,2R,5S,10R,11S,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-one HMDB0000352 HMDB C19H28O3 QQIVKFZWLZJXJT-DNKQKWOHSA-N [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 845 0.829 889 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.33
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID MSI2A InSource 4.768 295.3 [M+H-C3H10NO4P]+ 20 3.177 201037 0.882 PE-NMe(16:0/16:0) [(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid HMDB0010567 HMDB C38H76NO8P QSBINWBNXWAVAK-PSXMRANNSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC 635 0.692 763 905 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Monomethylphosphatidylethanolamines 4.24
TERT-BUTYL(3-PYRIDYLMETHYL)AMINE MSI2A InSource 3.199 108.0806 [M+H]+ 40 1.568 961028 0.984 2-Methyl-N-(pyridin-3-ylmethyl)propan-2-amine tert-butyl(3-pyridylmethyl)amine 961528 PubChem C10H16N2 QSDPAWDWCPJGAE-UHFFFAOYSA-N CC(C)(C)NCC1=CN=CC=C1 814 0.721 956 956 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.42
2-HYDROXY-2-ISOPROPYL-3-METHOXY-BUTYRIC ACID (7-HYDROXY-4-OXIDO-5,6,7,8-TETRAHYDRO-3H-PYRROLIZIN-4-IUM-1-YL)METHYL ESTER MSI2A InSource 4.924 194.1174 [M+Na]+ 40 2.398 12616912 0.973 Heliotrine N-oxide 2-hydroxy-2-isopropyl-3-methoxy-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester 3756345 PubChem C16H27NO6 QSTHEUSPIBEICI-UHFFFAOYSA-N CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O 910 0.77 941 972 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 4.61
4-ACETAMIDOPHENYL 2-(DIETHYLAMINO)ACETATE MSI2A InSource 4.393 134.1175 [M+Na]+ 40 1.109 98843 0.951 Propacetamol 4-acetamidophenyl 2-(diethylamino)acetate DB09288 DrugBank C14H20N2O3 QTGAJCQTLIRCFL-UHFFFAOYSA-N CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1 301 0.676 872 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 3.6
2-(3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE)MALONONITRILE MSI2A Regular 2.319 187.1225 [M+H]+ 80 3.552 7235886 0.958 Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)- 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile 98894 PubChem C12H14N2 QTUUBOZSGQFLRZ-UHFFFAOYSA-N CC1=CC(=C(C#N)C#N)CC(C1)(C)C 708 0.669 691 721 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 1.49
GAMMA-TOCOPHEROL MSI2A InSource 0.917 416.3654 [M+H]+ 40 2.976 1749916 1 gamma-tocopherol (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol Gamma-tocopherol LMPR02020065 LipidMaps C28H48O2 QUEDXNHFTDJVIY-DQCZWYHMSA-N C=1(C(=CC2=C(C1C)O[C@](CC2)(C)CCC[C@@](CCC[C@@](CCCC(C)C)(C)[H])(C)[H])O)C 863 0.768 884 937 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocopherols 1.23
1-(3-METHYLPYRAZIN-2-YL)ETHAN-1-ONE MSI2A InSource 3.623 217.1446 [M+H]+ 40 1.784 2897077 0.8 2-Acetyl-3-methylpyrazine 1-(3-methylpyrazin-2-yl)ethan-1-one HMDB0030001 HMDB C7H8N2O QUNOTZOHYZZWKQ-UHFFFAOYSA-N CC(=O)C1=NC=CN=C1C 504 0.663 819 916 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 3.75
MONOCROTALINE MSI2A InSource 4.64 252.1595 [M+Na]+ 40 2.669 11803050 0.876 monocrotaline (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-quinone Monocrotaline 9415 PubChem C16H23NO6 QVCMHGGNRFRMAD-XFGHUUIASA-N C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O 727 0.687 799 924 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolizines NA Pyrrolizines 3.94
METHYL L-LEUCINATE MSI2A Regular 6.379 146.117 [M+H]+ 20 1.122 3257647 0.792 methyl L-leucinate methyl L-leucinate CHEBI:44075 ChEBI C7H15NO2 QVDXUKJJGUSGLS-LURJTMIESA-N COC(=O)[C@@H](N)CC(C)C 541 0.667 915 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 5.6
(1R,3S,5S,7R)-5-ISOPROPENYL-2,8-DIMETHYLENE-CYCLODECANE-1,3,7-TRIOL MSI2A Regular 0.976 235.1693 [M+H-H2O]+ 20 3.435 446235 0.921 (1R,3S,5S,7R)-2,8-Dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol (1R,3S,5S,7R)-5-isopropenyl-2,8-dimethylene-cyclodecane-1,3,7-triol 181557 PubChem C15H24O3 QVMGKSVFLSTTEO-YJNKXOJESA-N CC(=C)[C@H]1C[C@H](C(=C)CC[C@H](C(=C)[C@H](C1)O)O)O 575 0.781 732 856 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 1.24
N-(2-HYDROXYETHYL)ISONICOTINAMIDE MSI2A Regular 4.48 167.0812 [M+H]+ 40 2.395 8798821 0.869 N-(2-Hydroxyethyl)isonicotinamide N-(2-hydroxyethyl)isonicotinamide 73327 PubChem C8H10N2O2 QVPWDPDVDVVXIB-UHFFFAOYSA-N C1=CN=CC=C1C(=O)NCCO 720 0.671 830 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxamides 4.39
4-ACETOXY-8-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTEN-1-YL]CAPRYLIC ACID MSI2A InSource 1.279 327.2167 [M+H]+ 20 3.849 3342961 0.841 4-Acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 4-acetoxy-8-[3-keto-2-[(E)-pent-2-enyl]cyclopenten-1-yl]caprylic acid 57481829 PubChem C20H30O5 QWDCJWDUPSTHHK-SNAWJCMRSA-N CC/C=C/CC1=C(CCC1=O)CCCCC(CCC(=O)O)OC(=O)C 596 0.752 705 806 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.34
MELEZITOSE MSI2A Regular 13.087 522.203 [M+NH4]+ 20 2.16 792406 0.974 Melezitose (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol Melezitose HMDB0011730 HMDB C18H32O16 QWIZNVHXZXRPDR-WSCXOGSTSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O 835 0.74 895 944 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.69
5-(6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL)-2-METHYL-VALERIC ACID MSI2A InSource 0.886 429.3727 [M+H-H2O]+ 40 3.887 9847800 0.976 5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-YL)-2-methyl-pentanoic acid 5-(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-valeric acid 45356845 PubChem C19H28O4 QWPNLVBAEZJBMI-UHFFFAOYSA-N CC1=C(C2=C(CCC(O2)(C)CCCC(C)C(=O)O)C(=C1O)C)C 886 0.869 911 923 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 1.41
2,8-DIISOBUTYL-5-METHYL-1-OXA-4,7,10-TRIAZACYCLOTETRADECANE-3,6,9,14-DIQUINONE MSI2A InSource 2.437 199.1438 [M+H-CO]+ 40 1.945 2137673 0.904 5-Methyl-2,8-bis(2-methylpropyl)-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone 2,8-diisobutyl-5-methyl-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-diquinone 45359193 PubChem C19H33N3O5 QWWUZAJFCIZIIQ-UHFFFAOYSA-N CC1C(=O)NC(C(=O)NCCCC(=O)OC(C(=O)N1)CC(C)C)CC(C)C 447 0.788 840 869 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.77
PC O-30:0 MSI2A Regular 3.795 692.5582 [M+H]+ 20 1.031 1147609 0.668 PC O-30:0 MDLB:0378870 MS-DIAL LipidBlast C38H78NO7P QWXGXDFYLSOKRF-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 377 0.717 784 990 LipidBlast-Pos 3.82
1-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A InSource 5.863 494.3237 [M+H]+ 20 0.978 5400482 0.994 PE(19:1(9Z)/0:0) 1-(9Z-nonadecenoyl)-glycero-3-phosphoethanolamine LMGP02050019 LipidMaps C24H48NO7P QXOXODCLNBXHKD-ZXEGGCGDSA-N [C@](COC(=O)CCCCCCC/C=CCCCCCCCCC)(O)([H])COP(OCCN)(O)=O 308 0.651 888 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.08
L-ALANYL-L-LYSINE MSI2A InSource 13.009 365.2183 [M+H]+ 20 1.523 5288715 0.975 Ala-Lys L-alanyl-L-lysine CHEBI:132403 ChEBI C9H19N3O3 QXRNAOYBCYVZCD-BQBZGAKWSA-N O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C 423 0.688 788 846 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.8
METHYL OLEATE MSI2A InSource 0.855 297.2788 [M+H]+ 20 3.439 5670732 0.992 methyl oleate methyl (9Z)-octadec-9-enoate Methyl oleate LMFA07010965 LipidMaps C19H36O2 QYDYPVFESGNLHU-KHPPLWFESA-N C(CCCCCCCC(=O)OC)=CCCCCCCCC 992 0.946 993 994 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.25
6-OXO-OCTADECANOIC ACID MSI2A InSource 0.907 598.5413 [2M+H]+ 20 0.84 27230553 0.981 Lactarinic acid 6-oxo-octadecanoic acid LMFA02000243 LipidMaps C18H34O3 QZLYZQUYIQGGOQ-UHFFFAOYSA-N C(CCCC(O)=O)C(CCCCCCCCCCCC)=O 747 0.656 968 985 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.45
1-(1,3-BENZODIOXOL-4-YL)-2-(METHYLAMINO)PROPAN-1-ONE MSI2A InSource 2.844 160.133 [M+H]+ 80 3.319 1302543 0.456 2,3 Methylenedioxymethcathinone 1-(1,3-benzodioxol-4-yl)-2-(methylamino)propan-1-one 91693796 PubChem C11H13NO3 QZMXFYXIDZEAQA-UHFFFAOYSA-N CC(C(=O)C1=C2C(=CC=C1)OCO2)NC 820 0.752 864 949 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 3.36
(1-METHYL-3-PIPERIDYL)AMINE MSI2A InSource 5.379 257.1858 [M+H]+ 40 0.875 36009660 0.975 1-methylpiperidin-3-amine (1-methyl-3-piperidyl)amine 3860971 PubChem C6H14N2 QZSACHHNFDNCNB-UHFFFAOYSA-N CN1CCCC(C1)N 757 0.715 970 992 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 5.23
(2R)-3-HYDROXYPROPANE-1,2-DIYL (9Z,12Z,15Z,9'Z,12'Z,15'Z)BIS-OCTADECA-9,12,15-TRIENOATE MSI2A InSource 1.255 792.5615 [M+NH4]+ 20 2.369 24969000 0.981 2,3-dilinolenoyl-sn-glycerol (2R)-3-hydroxypropane-1,2-diyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis-octadeca-9,12,15-trienoate CHEBI:75855 ChEBI C39H64O5 RAPBJBKXYYMYAY-DHPXGRBXSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 362 0.679 751 967 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.11
NICOFIBRATE MSI2A InSource 0.795 123.0552 [M+H-C10H11ClO2]+ 40 1.994 47642 0.759 nicofibrate CHEBI:135299 ChEBI C16H16ClNO3 RARQHAFNGNPQCZ-UHFFFAOYSA-N O(C(C(OCC=1C=CC=NC1)=O)(C)C)C2=CC=C(C=C2)Cl 463 0.654 772 924 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 1.54
2-(3-FURYL)-7,8-DIHYDROXY-6A,7,10B-TRIMETHYL-2,4A,5,6,8,9,10,10A-OCTAHYDRO-1H-BENZ[F]ISOCHROMEN-4-ONE MSI2A InSource 1.038 349.1997 [M+H-H2O]+ 20 4.317 2148872 0.326 2-(Furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one 2-(3-furyl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benz[f]isochromen-4-one 23899993 PubChem C20H28O5 RBEATXBLUJTDQZ-UHFFFAOYSA-N CC12CCC3C(=O)OC(CC3(C1CCC(C2(C)O)O)C)C4=COC=C4 416 0.69 548 744 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.11
(E,2S)-2-AMINOHEPTADEC-4-ENE-1,3-DIOL MSI2A InSource 3.968 286.2738 [M+H]+ 20 2.139 8364113 0.969 4-Heptadecene-1,3-diol, 2-amino-, (2S,3R,4E)- (E,2S)-2-aminoheptadec-4-ene-1,3-diol 91746221 PubChem C17H35NO2 RBEJCQPPFCKTRZ-CRUCTFTKSA-N CCCCCCCCCCCC/C=C/C([C@H](CO)N)O 887 0.792 940 968 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.66
(3R)-3-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE MSI2A InSource 3.717 310.2013 [M+H]+ 40 1.84 24605768 0.961 Arachidonyl-L-carnitine, analytical standard (3R)-3-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylammonio)butyrate 136212424 PubChem C27H45NO4 RBFQHRALHSUPIA-JTPUQHSZSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 828 0.777 899 918 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.12
4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL MSI2A InSource 1.015 262.1436 [M+H-2H2O]+ 40 2.95 309079 0.532 trans-p-Menthane-1,8-diol 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol HMDB0035595 HMDB C10H20O2 RBNWAMSGVWEHFP-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O)CC1 633 0.714 747 923 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 0.87
(3AS,4R,6AR)-2,3,3A,4,5,6A-HEXAHYDROFURO[2,3-B]FURAN-4-OL MSI2A InSource 2.967 131.0698 [M+H]+ 20 2.326 12641013 0.863 (3r,3As,6ar)-Hexahydrofuro[2,3-B]furan-3-Ol (3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ol 9942150 PubChem C6H10O3 RCDXYCHYMULCDZ-HCWXCVPCSA-N C1CO[C@H]2[C@@H]1[C@H](CO2)O 632 0.72 801 848 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Furofurans 2.83
MG(20:4) MSI2A Regular 0.933 379.2844 [M+H]+ 20 3.774 55342973 0.989 2-Arachidonylglycerol 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate MG(20:4) HMDB0004666 HMDB C23H38O4 RCRCTBLIHCHWDZ-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)OC(CO)CO 652 0.705 727 827 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Endocannabinoids NA Endocannabinoids 1.32
L-ALANYL-L-LEUCINE MSI2A Regular 9.036 203.1387 [M+H]+ 20 0.159 21853353 0.984 Ala-Leu L-alanyl-L-leucine CHEBI:73770 ChEBI C9H18N2O3 RDIKFPRVLJLMER-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=O 583 0.801 964 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 8.53
PC O-36:5 MSI2A Regular 3.25 766.5737 [M+H]+ 20 0.525 11454445 0.998 PC O-36:5 MDLB:0378927 MS-DIAL LipidBlast C44H80NO7P RDKCYWXIOLUDKK-KDPMOZFYNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=C/CC=C/CC=C/CC=C/CC=C/CC 587 0.877 981 990 LipidBlast-Pos 3.68
LOPERAMIDE MSI2A InSource 2.074 477.2308 [M+H]+ 40 1.472 53013349 0.981 Loperamide 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide Loperamide HMDB0004999 HMDB C29H33ClN2O2 RDOIQAHITMMDAJ-UHFFFAOYSA-N CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 878 0.778 950 953 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 2.7
[4-(AZEPAN-1-YL)PHENYL]AMINE MSI2A InSource 1.869 195.1127 [M+H]+ 40 2.503 708781 0.792 Benzenamine, 4-(hexahydro-1H-azepin-1-yl)- [4-(azepan-1-yl)phenyl]amine 93643 PubChem C12H18N2 RDUONPQXZRHVKQ-UHFFFAOYSA-N C1CCCN(CC1)C2=CC=C(C=C2)N 591 0.669 749 772 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 1.39
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL MSI2A InSource 4.674 185.0666 [M+H-C2H2O]+ 20 1.156 3147196 0.872 5-Acetylamino-6-formylamino-3-methyluracil N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide 5-Acetylamino-6-formylamino-3-methyluracil HMDB0011105 HMDB C8H10N4O4 RDZNZFGKEVDNPK-UHFFFAOYSA-N CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O 670 0.725 844 853 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 4.82
(2R,3R,4S,5S,6R)-2-[3-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 6.98 288.1595 [M+H]+ 40 2.597 637881 0.955 Junipediol A 8-glucoside (2R,3R,4S,5S,6R)-2-[3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-methylol-tetrahydropyran-3,4,5-triol 45783116 PubChem C16H24O9 REHZVRNVHQFBAF-YLHHEPAUSA-N COC1=C(C=CC(=C1)C(CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 552 0.661 736 799 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 6.13
(22S,25S)-5ALPHA-SPIROSOLAN-3BETA-YL BETA-D-GLUCOPYRANOSYL-(1-2)-[BETA-D-XYLOPYRANOSYL-(1-3)]-BETA-D-GLUCOPYRANOSYL-(1-4)-BETA-D-GALACTOPYRANOSIDE MSI2A InSource 7.348 740.4593 [M+K]+ 40 3.602 387110 1 tomatine (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside LMST01150015 LipidMaps C50H83NO21 REJLGAUYTKNVJM-SGXCCWNXSA-N O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5C[C@@]6(CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H])[H] 534 0.726 734 820 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.84
3-[(Z)-2-(1-METHYLPYRIDIN-1-IUM-4-YL)VINYL]-1H-INDOLE MSI2A InSource 3.5 374.2232 [Cat]+ 40 2.213 3426220 0.957 3-[(Z)-2-(1-Methylpyridin-1-ium-4-yl)ethenyl]-1H-indole 3-[(Z)-2-(1-methylpyridin-1-ium-4-yl)vinyl]-1H-indole 1549877 PubChem [C16H15N2]+ REPRLCRXMJXHAW-UHFFFAOYSA-O C[N+]1=CC=C(C=C1)/C=CC2=CNC3=CC=CC=C32 461 0.688 655 879 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 3.19
L-PHENYLALANYL-L-LEUCINE MSI2A InSource 6.242 350.2074 [M+H-H2O]+ 20 1.748 3068817 0.924 Phe-Leu L-phenylalanyl-L-leucine CHEBI:91150 ChEBI C15H22N2O3 RFCVXVPWSPOMFJ-STQMWFEESA-N C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C 427 0.701 780 919 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.22
SM 9:0;2O/25:0 MSI2A Regular 4.651 705.59 [M+H]+ 20 0.201 11351906 0.979 SM 9:0;2O/25:0 MDLB:0468556 MS-DIAL LipidBlast C39H81N2O6P RFJAIFQCCWRDFY-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCC 595 0.943 991 993 LipidBlast-Pos Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Cholines 4.17
PE O-16:1_18:1 MSI2A InSource 3.507 702.5433 [M+H]+ 20 1.5 10170280 0.992 PE O-16:1_18:1 MDLB:0394998 MS-DIAL LipidBlast C39H76NO7P RFPQMVKZNQOUGY-KXYOHKLBNA-N CCCCCCCCC=C/CCCCCCCC(=O)OC(COCCCCCCCCC=C/CCCCCC)COP(O)(=O)OCCN 617 0.707 850 962 LipidBlast-Pos 4.26
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.663 706.5392 [M+H]+ 20 0.452 55272716 0.996 PC(14:0/16:0) (2-{[(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007869 HMDB C38H76NO8P RFVFQQWKPSOBED-PSXMRANNSA-N [H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 438 0.88 946 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4
6-AMINO-7H-PURIN-8-OL MSI2A InSource 5.23 152.0563 [M+H]+ 80 1.647 3787619 0.973 8-Hydroxyadenine 6-amino-7H-purin-8-ol HMDB0000542 HMDB C5H5N5O RGKBRPAAQSHTED-UHFFFAOYSA-N NC1=NC=NC2=C1NC(O)=N2 934 0.825 974 990 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Purinones 4.96
4-AMINO-2-ISOPROPYL-5-METHYL-PHENOL MSI2A InSource 2.202 196.0967 [M+H-C3H6]+ 40 2.847 1205138 0.783 4-Amino-2-isopropyl-5-methylphenol 4-amino-2-isopropyl-5-methyl-phenol 70781 PubChem C10H15NO RGRUKJFIPJHWNL-UHFFFAOYSA-N CC1=CC(=C(C=C1N)C(C)C)O 617 0.702 753 830 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic monoterpenoids 1.84
(2S,4S,5R,6R)-5-ACETAMIDO-2-[(2S,3R,4S,5S,6R)-2-[(1S,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTOXY]-3,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-4-YL]OXY-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 14.242 675.2448 [M+H]+ 20 2.32 715722 1 4-O-[3-O-(N-Acetyl-alpha-neuraminosyl)-beta-D-galactopyranosyl]-2-acetylamino-2-deoxy-D-glucose (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1S,2R,3R)-3-acetamido-1-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-keto-butoxy]-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid 102247004 PubChem C25H42N2O19 RGZDLTASXRMKKF-RXEVBYPSSA-N CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)O)O 957 0.85 964 998 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids 14.01
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A Regular 2.699 353.2478 [M+H-3H2O]+ 40 3.789 23994209 0.985 (3|A,5|A,12|A)-3,12-Dihydroxy-7-oxo-cholan-24-oic Acid (4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid 46783581 PubChem C24H38O5 RHCPKKNRWFXMAT-QHMGNDAISA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 913 0.854 918 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 2.29
N-(2-HYDROXYHEXADECANOYL)-4R-HYDROXYSPHINGANINE MSI2A InSource 2.411 716.5677 [M+H]+ 20 1.099 10043049 0.984 Cer(t18:0/16:0(2OH)) N-(2-hydroxyhexadecanoyl)-4R-hydroxysphinganine LMSP02030015 LipidMaps C34H69NO5 RHIXBFQKTNYVCX-KHDKDNTOSA-N [C@]([C@@]([C@@H](CCCCCCCCCCCCCC)O)(O)[H])(NC(=O)C(CCCCCCCCCCCCCC)O)([H])CO 634 0.661 704 726 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Phytoceramides 3.35
5ALPHA-TETRAHYDROCORTICOSTERONE MSI2A InSource 1.334 353.2477 [M+H-4H2O]+ 40 3.9 9759881 0.968 5a-Tetrahydrocorticosterone 1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]-2-hydroxyethan-1-one 5alpha-Tetrahydrocorticosterone HMDB0000449 HMDB C21H34O4 RHQQHZQUAMFINJ-NZTKVECHSA-N [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C 927 0.9 933 962 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 1.87
N-AMIDINO-L-GLUTAMATE MSI2A InSource 12.609 148.0601 [M+H-CH2N2]+ 20 1.046 16998330 0.961 N-Amidino-L-glutamate CHEBI:7246 ChEBI C6H11N3O4 RHVVRMJOHATSPD-VKHMYHEASA-N NC(=N)N[C@@H](CCC(O)=O)C(O)=O 816 0.924 976 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 12.91
1H-BENZIMIDAZOL-2-YLMETHYL(PHENYL)AMINE MSI2A InSource 1.004 164.0401 [M+H]+ 80 2.727 3981708 0.952 N-(1H-Benzimidazol-2-ylmethyl)-N-phenylamine 1H-benzimidazol-2-ylmethyl(phenyl)amine 327835 PubChem C14H13N3 RICPDSJTBAXDLV-UHFFFAOYSA-N C1=CC=C(C=C1)NCC2=NC3=CC=CC=C3N2 827 0.803 866 927 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.97
2-(3,4-DIMETHOXYPHENYL)-5-HYDROXY-3,6,7-TRIMETHOXY-4H-CHROMEN-4-ONE MSI2A InSource 1.05 389.1235 [M+H]+ 40 4.615 927613 0.859 Artemetin 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one HMDB0030095 HMDB C20H20O8 RIGYMJVFEJNCKD-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1 455 0.717 675 725 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 1.96
PC 8:0_25:0 MSI2A Regular 3.699 748.5841 [M+H]+ 20 0.507 8105682 0.993 PC 8:0_25:0 MDLB:0373227 MS-DIAL LipidBlast C41H82NO8P RIHJFKPOKLKGEL-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 404 0.791 911 913 LipidBlast-Pos 4
NOROXYCODONE MSI2A InSource 5.155 302.1386 [M+H]+ 40 3.822 54310207 0.965 Noroxycodone (1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one HMDB0041960 HMDB C17H19NO4 RIKMCJUNPCRFMW-ISWURRPUSA-N [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O 970 0.932 971 974 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 4.37
PE O-16:1_18:2 MSI2A InSource 3.814 700.5281 [M+H]+ 20 1.82 1168231 1 PE O-16:1_18:2 MDLB:0394999 MS-DIAL LipidBlast C39H74NO7P RIQAKBUOHSSMTC-PNBIJBBKNA-N CCCCCCC=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 588 0.664 830 962 LipidBlast-Pos 4.2
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE MSI2A InSource 11.675 221.1019 [M+NH4]+ 20 2.242 20637454 0.99 6-O-alpha-D-Glucopyranosyl-D-fructose (3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one 83686 PubChem C12H22O11 RJPPRBMGVWEZRR-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O 660 0.659 769 950 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.26
(1-CYCLOHEPTYL-4-PIPERIDYL)AMINE MSI2A InSource 3.863 216.1591 [M+H-NH3]+ 40 3.179 840926 0.812 1-cycloheptylpiperidin-4-amine (1-cycloheptyl-4-piperidyl)amine 4778241 PubChem C12H24N2 RKFJCZXYGHNXBR-UHFFFAOYSA-N C1CCCC(CC1)N2CCC(CC2)N 751 0.718 801 862 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 2.9
1-HEXADECANOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 4.596 594.377 [M+H]+ 40 1.957 225391 0.939 PC(16:0/5:0(CHO)) 1-hexadecanoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine LMGP20010005 LipidMaps C29H56NO9P RKIDALSACBQVTN-HHHXNRCGSA-N [C@](COC(=O)CCCCCCCCCCCCCCC)(OC(=O)CCCC(=O)[H])([H])COP(OCC[N+](C)(C)C)([O-])=O 694 0.659 855 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.95
1-(3-AMINOPROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE MSI2A InSource 2.949 311.1553 [M+H]+ 40 2.843 36253897 0.976 Didemethylcitalopram 1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile HMDB0060472 HMDB C18H17FN2O RKUKMUWCRLRPEJ-UHFFFAOYSA-N NCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 842 0.822 927 936 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 3.32
2,5,7-TRIMETHYL-4-QUINOLONE MSI2A Regular 2.228 188.1069 [M+H]+ 80 3.136 80588227 0.945 2,5,7-Trimethylquinolin-4-ol 2,5,7-trimethyl-4-quinolone 735348 PubChem C12H13NO RLAFUJHEIQCSIU-UHFFFAOYSA-N CC1=CC(=C2C(=C1)NC(=CC2=O)C)C 663 0.66 735 881 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.51
5-HYDROXY-5,9-DIMETHYL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-14-CARBOXYLIC ACID MSI2A Regular 0.993 289.2162 [M+H-H2O]+ 20 3.492 15411135 0.72 5-Hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid 5-hydroxy-5,9-dimethyl-tetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid 51136427 PubChem C19H30O3 RLNDAGRLPOJRPI-UHFFFAOYSA-N CC12CCCC(C1CCC34C2CCC(C3)C(C4)C(=O)O)(C)O 683 0.761 739 801 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 1.4
(E,6S)-7-HYDROXY-6-[(10S,13S,14S,17S)-3-KETO-4,4,10,13,14-PENTAMETHYL-1,2,5,6,7,11,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-HEPT-2-ENOIC ACID MSI2A InSource 0.91 583.4139 [M+H-2H2O]+ 20 4.593 31672002 0.958 (E,6S)-7-Hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (E,6S)-7-hydroxy-6-[(10S,13S,14S,17S)-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid 23815406 PubChem C30H46O4 RLTDMRMWVUCOAI-BOVQQMIFSA-N C/C(=CCC[C@H](CO)[C@@H]1CC[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/C(=O)O 617 0.683 691 846 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.61
1-PIPERIDINO-3-(1,2,3,4-TETRAHYDROCARBAZOL-9-YL)PROPAN-2-OL MSI2A InSource 2.998 302.1025 [M+H-C7H13NO]+ 40 3.612 302867 0.596 1-(Piperidin-1-yl)-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol 1-piperidino-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol 2861437 PubChem C20H28N2O RLYZQJDARVHWHS-UHFFFAOYSA-N C1CCN(CC1)CC(CN2C3=C(CCCC3)C4=CC=CC=C42)O 414 0.652 629 783 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 3.07
6-O-FERULOYLCATALPOL MSI2A InSource 5.949 177.0545 [M+H-C15H22O10]+ 20 1.396 3906733 0.987 6-O-feruloylcatalpol CHEBI:69800 ChEBI C25H30O13 RMSKZOXJAHOIER-GGKKSNITSA-N [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H] 951 0.931 978 984 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 6.42
2-FORMAMIDO-3-(1H-INDOL-3-YL)PROPIONIC ACID MSI2A InSource 6.654 188.0702 [M+H-CH3NO]+ 20 1.399 2090877 1 N-Formyltryptophan 2-formamido-3-(1H-indol-3-yl)propionic acid 582651 PubChem C12H12N2O3 RNEMLJPSSOJRHX-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC=O 964 0.971 983 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.74
PE 8:0_22:0 MSI2A Regular 3.813 664.4916 [M+H]+ 20 0 12373748 0.987 PE 8:0_22:0 MDLB:0393889 MS-DIAL LipidBlast C35H70NO8P RNIAXIVCYJOHLR-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN 521 0.698 949 953 LipidBlast-Pos 4.48
1-(2,6-DICHLORO-4-PYRIDINYL)-3-[(1,3-DIMETHYL-4-PROPAN-2-YL-6-PYRAZOLO[3,4-B]PYRIDINYL)AMINO]UREA MSI2A InSource 2.313 249.1342 [M+H+2i]+ 40 3.835 29366561 0.98 1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-yl-6-pyrazolo[3,4-b]pyridinyl)amino]urea CHEBI:92763 ChEBI C17H19Cl2N7O RNSLRQNDXRSASX-UHFFFAOYSA-N CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C 730 0.793 785 817 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrazolopyridines NA Pyrazolopyridines 2.08
5-(7-KETO-1,2,4A,5-TETRAMETHYL-3,4,8,8A-TETRAHYDRO-2H-NAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID MSI2A Regular 1.009 321.2427 [M+H]+ 40 3.155 972948 0.792 DITERPENE DERIV 329 5-(7-keto-1,2,4a,5-tetramethyl-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methyl-valeric acid 340129 PubChem C20H32O3 RNWHJFUXZQBBLK-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2C)C 553 0.66 725 777 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 1.42
3-HYDROXY-1-METHYL-2,3,5,6-TETRAHYDRO-1H-INDOLE-5,6-DIONE MSI2A Regular 2.233 152.0705 [M+H-CO]+ 20 0.922 8289855 0.965 Adrenochrome 3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione HMDB0012884 HMDB C9H9NO3 RPHLQSHHTJORHI-UHFFFAOYSA-N CN1CC(O)C2=CC(=O)C(=O)C=C12 382 0.727 861 931 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives NA Indoles and derivatives 3.06
2-AMINO-4-TERT-BUTYL-PHENOL MSI2A Regular 2.715 148.1116 [M+H-H2O]+ 80 2.938 27167449 0.889 2-Amino-4-tert-butylphenol 2-amino-4-tert-butyl-phenol 70982 PubChem C10H15NO RPJUVNYXHUCRMG-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(C=C1)O)N 761 0.763 800 834 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1.8
2,3,4,5-TETRAHYDRO-1H-PYRID[4,3-B]INDOLE MSI2A InSource 2.554 274.1438 [M+H]+ 40 3.615 760355 0.71 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole 2,3,4,5-tetrahydro-1H-pyrid[4,3-b]indole 723230 PubChem C11H12N2 RPROHCOBMVQVIV-UHFFFAOYSA-N C1CNCC2=C1NC3=CC=CC=C23 680 0.667 742 947 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 3.51
(2S,4S,5R,6R)-5-ACETAMIDO-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-ACETAMIDO-4,6-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY}-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY}-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID MSI2A InSource 14.364 675.2453 [M+H]+ 20 2.617 157696 1 6-Sialyl-N-acetyllactosamine (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid HMDB0006584 HMDB C25H42N2O19 RPSBVJXBTXEJJG-RAMSCCQBSA-N [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO 801 0.739 844 969 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids 13.67
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 6.174 426.2618 [M+H]+ 20 0.929 35432593 0.977 LysoPE(14:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid HMDB0011500 HMDB C19H40NO7P RPXHXZNGZBHSMJ-GOSISDBHSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN 930 0.75 980 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.24
(2S)-2-AMINO-4-{[(1S)-1-CARBOXY-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}BUTANOIC ACID MSI2A InSource 12.251 279.1009 [M+H]+ 20 1.995 5879877 0.927 gamma-Glutamylmethionine (2S)-2-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid HMDB0034367 HMDB C10H18N2O5S RQNSKRXMANOPQY-BQBZGAKWSA-N CSCC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O 971 0.935 977 978 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.9
9-OXO-11R,15S-DIHYDROXY-16,16-DIMETHYL-13E-PROSTAENOIC ACID MSI2A InSource 1.24 365.2288 [M+H-H2O]+ 20 4.52 1418061 0.39 16,16-dimethyl-PGE1 9-oxo-11R,15S-dihydroxy-16,16-dimethyl-13E-prostaenoic acid LMFA03010057 LipidMaps C22H38O5 RQOFITYRYPQNLL-ZWSAOQBFSA-N [C@H]1([C@H](C(C[C@H]1O)=O)CCCCCCC(O)=O)/C=C/[C@H](C(CCCC)(C)C)O 555 0.784 686 816 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.76
(2S,3S,4S,5R,6S)-6-[(2-CYCLOHEXYL-6-KETO-4-METHYL-1-PYRIDYL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 4.654 180.1016 [M+H-C6H8O6]+ 40 3.351 14295781 0.663 Ciclopirox D-glucuronide (2S,3S,4S,5R,6S)-6-[(2-cyclohexyl-6-keto-4-methyl-1-pyridyl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 92043549 PubChem C18H25NO8 RRBPTSPRUYTJLL-RPUYLAQPSA-N CC1=CC(=O)N(C(=C1)C2CCCCC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 620 0.672 681 774 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glucuronic acid derivatives 3.94
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.671 760.584 [M+H]+ 20 0.501 41333029 0.985 PC(18:1(9Z)/16:0) (2-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008100 HMDB C42H82NO8P RRVPPYNAZJRZFR-VYOBOKEXSA-N CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 559 0.937 975 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
(6S)-2-METHYL-6-PYRIDIN-3-YLOXAZINANE MSI2A InSource 2.441 175.0946 [M+H-H2O]+ 80 3.488 445571 0.74 (6S)-2-Methyl-6-pyridin-3-yloxazinane (6S)-2-methyl-6-pyridin-3-yloxazinane 40524958 PubChem C10H14N2O RSFSUBQOZSKHFU-JTQLQIEISA-N CN1CCC[C@H](O1)C2=CN=CC=C2 340 0.652 535 743 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxazinanes 1,2-oxazinanes 1,2-oxazinanes 1.96
(3Z)-3-[[5-(1,1-DIMETHYLALLYL)-1H-IMIDAZOL-4-YL]METHYLENE]-6-ISOPROPYL-PIPERAZINE-2,5-QUINONE MSI2A InSource 1.777 246.087 [M+H]+ 40 3.726 1230241 0.577 3-((4-(1,1-Dimethyl-2-propenyl)-1H-imidazol-5-yl)methylene)-6-isopropyl-2,5-piperazinedione (3Z)-3-[[5-(1,1-dimethylallyl)-1H-imidazol-4-yl]methylene]-6-isopropyl-piperazine-2,5-quinone 5467549 PubChem C16H22N4O2 RSGRSUVVCYUKLM-XFFZJAGNSA-N CC(C)C1C(=O)N/C(=CC2=C(NC=N2)C(C)(C)C=C)/C(=O)N1 630 0.706 719 792 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.18
(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONE MSI2A Regular 0.983 205.1222 [M+H-C2H4O2]+ 40 3.344 1210200 0.76 (3Ar,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,8,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione (3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,8,9,9a-octahydroazuleno[6,5-b]furan-2,7-quinone 75368817 PubChem C15H20O4 RSIRJQBBTRXQHY-NPZCKLCXSA-N C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC(=O)[C@@H]3O)C)C(=C)C(=O)O2 780 0.787 861 919 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 1.57
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE MSI2A InSource 8.115 560.2544 [M+H]+ 20 0.41 8888086 1 AC1NER3H 2-(2-ammoniopropanoylamino)hexanoate 4621809 PubChem C9H18N2O3 RSIYBPVKRVHPQK-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C(C)[NH3+] 497 0.759 904 923 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.74
BENZENESULFONIC ACID [(E)-(5-CYCLOHEXYL-4-KETO-2-METHYL-CYCLOHEXA-2,5-DIEN-1-YLIDENE)AMINO] ESTER MSI2A InSource 2.027 222.112 [M+H]+ 40 3.749 1504565 0.566 (E)-4-Methyl-5-(((phenylsulfonyl)oxy)imino)-[1,1'-bi(cyclohexane)]-3,6-dien-2-one benzenesulfonic acid [(E)-(5-cyclohexyl-4-keto-2-methyl-cyclohexa-2,5-dien-1-ylidene)amino] ester 60138111 PubChem C19H21NO4S RSMZOLWJZGIWOV-CZIZESTLSA-N CC=CC(=O)C(=C/C1=NOS(=O)(=O)C2=CC=CC=C2)C3CCCCC3 676 0.723 741 788 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives Benzenesulfonic acids and derivatives 1.34
N-(4-CHLOROPHENYL)PYRROLIDINE-1-CARBOXAMIDE MSI2A Regular 2.453 98.0596 [M+H-C6H6ClN]+ 20 1.279 532742 0.954 1-Pyrrolidinecarboxamide, N-(4-chlorophenyl)- N-(4-chlorophenyl)pyrrolidine-1-carboxamide 118853 PubChem C11H13ClN2O RTBUUFKTGZOHCA-UHFFFAOYSA-N C1CCN(C1)C(=O)NC2=CC=C(C=C2)Cl 547 0.751 915 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 1.53
(2~{E},4~{E},6~{R})-7-[4-(DIMETHYLAMINO)PHENYL]-7-KETO-4,6-DIMETHYL-HEPTA-2,4-DIENEHYDROXAMIC ACID MSI2A InSource 0.904 325.2278 [M+H-C8H13O2N]+ 40 3.199 9544169 0.979 trichostatin A (2~{E},4~{E},6~{R})-7-[4-(dimethylamino)phenyl]-7-keto-4,6-dimethyl-hepta-2,4-dienehydroxamic acid 444732 PubChem C17H22N2O3 RTKIYFITIVXBLE-QEQCGCAPSA-N C[C@H](/C=C(C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C 612 0.684 568 790 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.8
1,2-DIHEPTADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.693 762.5995 [M+H]+ 20 0.495 4940060 0.997 PC(17:0/17:0) 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine LMGP01010707 LipidMaps C42H84NO8P RTWAYAIMWLNAJW-RRHRGVEJSA-N [C@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 529 0.864 951 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4
(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-1-ACETYL-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID MSI2A Regular 1.077 441.3379 [M+H-H2O]+ 20 3.805 1685273 0.688 platanic acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid CHEBI:65487 ChEBI C29H46O4 RVMPLOSJMIQORE-FUAAEJBOSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=O)[C@]21[H])C(O)=O 383 0.652 548 633 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Oxosteroids 1.96
(2-AMINOETHOXY)[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2A Regular 5.961 468.3076 [M+H]+ 20 0.956 20458720 0.993 1-Heptadecanoylglycerophosphoethanolamine (2-aminoethoxy)[(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxy]phosphinic acid HMDB0061691 HMDB C22H46NO7P RVNBVQKDPQVSOY-OAQYLSRUSA-N CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN 518 0.669 885 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.31
(20S)-20-HYDROXYPREGN-4-EN-3-ONE MSI2A InSource 0.903 399.3624 [M+H]+ 40 2.568 22908419 0.978 (20S)-20-hydroxypregn-4-en-3-one (20S)-20-hydroxypregn-4-en-3-one (20S)-20-hydroxypregn-4-en-3-one LMST02030169 LipidMaps C21H32O2 RWBRUCCWZPSBFC-RXRZZTMXSA-N C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])[C@@H](O)C)C)[H])[H] 959 0.893 971 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.37
SULFAMIC ACID [(1R,2S,6S,9R,11S)-4,4,11-TRIMETHYL-11-METHYLOL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER MSI2A InSource 5.118 218.102 [M+H-C3H8O2]+ 40 3.536 872420 0.905 R-Hydroxy Topiramate sulfamic acid [(1R,2S,6S,9R,11S)-4,4,11-trimethyl-11-methylol-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester 29982171 PubChem C12H21NO9S RWNDWLAEFHRSEG-FBHFSLSBSA-N C[C@@]1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)CO 465 0.661 602 791 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 5.9
FEXOFENADINE MSI2A InSource 3.81 502.2955 [M+H]+ 40 3.227 943515854 0.972 Fexofenadine 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid Fexofenadine HMDB0005030 HMDB C32H39NO4 RWTNPBWLLIMQHL-UHFFFAOYSA-N CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 948 0.892 955 974 MONA Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 3.7
N-(2-HYDROXYEICOSANOYL)-4R-HYDROXYSPHINGANINE MSI2A InSource 2.392 772.63 [M+H]+ 20 1.047 895652 1 Cer(t18:0/20:0(2OH)) N-(2-hydroxyeicosanoyl)-4R-hydroxysphinganine LMSP02030017 LipidMaps C38H77NO5 RYCCNLKFNBMCIU-FXKDJHKMSA-N [C@]([C@@]([C@@H](CCCCCCCCCCCCCC)O)(O)[H])(NC(=O)C(CCCCCCCCCCCCCCCCCC)O)([H])CO 663 0.739 718 730 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Phytoceramides 3.34
(E)-2-[(2S,3S,7AS,12BS)-3-ETHYL-7A-HYDROXY-8-METHOXY-2,3,4,6,7,12B-HEXAHYDRO-1H-PYRIDO[2,1-A]BETA-CARBOLIN-2-YL]-3-METHOXY-ACRYLIC ACID METHYL ESTER MSI2A InSource 3.056 317.186 [M+H]+ 40 4.106 1894399 0.625 7-Hydroxymitragynine (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester 44301524 PubChem C23H30N2O5 RYENLSMHLCNXJT-CYXFISRXSA-N CC[C@@H]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C(=COC)/C(=O)OC)O 481 0.661 657 728 NIST17 MSMS Organic compounds Alkaloids and derivatives Corynanthean-type alkaloids NA Corynanthean-type alkaloids 2.98
2-PIPERAZINONICOTINAMIDE MSI2A InSource 5.747 223.1073 [M+H-NH3]+ 40 2.926 4142998 0.865 2-Piperazin-1-ylnicotinamide 2-piperazinonicotinamide 16785637 PubChem C10H14N4O RYNARQDUUQTTFJ-UHFFFAOYSA-N C1CN(CCN1)C2=C(C=CC=N2)C(=O)N 656 0.708 766 807 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Pyridinylpiperazines 5.58
(2-AMINO-3,6-DIMETHYL-PHENYL)AMINE MSI2A InSource 3.199 236.1644 [M+H]+ 40 3.078 2671344 0.71 3,6-Dimethylbenzene-1,2-diamine (2-amino-3,6-dimethyl-phenyl)amine 3776987 PubChem C8H12N2 RZBWGEXTRWUGBV-UHFFFAOYSA-N CC1=C(C(=C(C=C1)C)N)N 754 0.748 827 935 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Xylenes p-Xylenes 2.4
2,5,7,8-TETRAMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL MSI2A InSource 0.977 425.3414 [M+H]+ 20 2.707 37516281 0.922 DL-alpha-Tocotrienol 2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol 6538275 PubChem C29H44O2 RZFHLOLGZPDCHJ-KTWAZNHYSA-N CC1=C(C2=C(CCC(O2)(C)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)C(=C1O)C)C 602 0.747 830 881 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin E compounds 1.18
12-HYDROXYJASMONIC ACID MSI2A InSource 2.813 227.1277 [M+H]+ 20 3.119 2993043 0.97 12-hydroxyjasmonic acid {(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid 12-hydroxyjasmonic acid LMFA02020011 LipidMaps C12H18O4 RZGFUGXQKMEMOO-BSANDHCLSA-N C([C@H]1C(=O)CC[C@@H]1CC(=O)O)/C=CCCO 942 0.957 949 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 2.19
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE MSI2A InSource 1.786 536.3785 [M+H]+ 20 2.117 3484850 0.922 1-[(9E)-octadecenoyl]glycerol 2,3-dihydroxypropyl (9E)-octadec-9-enoate CHEBI:131342 ChEBI C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC 727 0.787 845 940 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 1.2
PC 13:0_22:4 MSI2A Regular 3.442 768.5522 [M+H]+ 20 0.492 779430 1 PC 13:0_22:4 MDLB:0346205 MS-DIAL LipidBlast C43H78NO8P RZXDMHBSFNDSON-DRJPRSGJNA-N CCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CC=C/CC 397 0.751 907 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.8
(6R,8S,9R,10S,11S,13S,14S,17S)-9-FLUORO-6,11,17-TRIHYDROXY-10,13,17-TRIMETHYL-1,2,6,7,8,11,12,14,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 1.661 465.2859 [M+H-H3FO]+ 40 4.066 5071033 0.528 6beta-Hydroxyfluoxymesterone (6R,8S,9R,10S,11S,13S,14S,17S)-9-fluoro-6,11,17-trihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 11002660 PubChem C20H29FO4 SAMKMXPGYNTUIZ-SIZAIIQISA-N C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O 723 0.793 800 846 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 2.1
1-(5-METHYLPYRIDIN-2-YL)ETHAN-1-ONE MSI2A Regular 3.135 136.0755 [M+H]+ 40 2.253 1787774 0.945 2-Acetyl-5-methylpyridine 1-(5-methylpyridin-2-yl)ethan-1-one HMDB0040222 HMDB C8H9NO SBFBKLLKNHMBOH-UHFFFAOYSA-N CC(=O)C1=NC=C(C)C=C1 638 0.702 794 850 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 2.79
N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-(2-PYRIDINYL)CYCLOHEXANECARBOXAMIDE MSI2A InSource 2.317 178.0609 [M+Na]+ 40 1.939 1745229 0.478 N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)cyclohexanecarboxamide CHEBI:125619 ChEBI C25H34N4O2 SBPRIAGPYFYCRT-UHFFFAOYSA-N COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4 519 0.683 719 767 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 2.72
(2R,3R,4S,5S,6R)-2-[(2R,3R)-4-(4-HYDROXY-3-METHOXY-PHENYL)-3-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-2-VANILLYL-BUTOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 8.244 704.3122 [M+NH4]+ 20 2.017 1301005 0.957 Secoisolariciresinol diglucoside (2R,3R,4S,5S,6R)-2-[(2R,3R)-4-(4-hydroxy-3-methoxy-phenyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2-vanillyl-butoxy]-6-methylol-tetrahydropyran-3,4,5-triol 9917980 PubChem C32H46O16 SBVBJPHMDABKJV-PGCJWIIOSA-N COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 920 0.776 938 986 NIST17 MSMS Organic compounds Lignans, neolignans and related compounds Lignan glycosides NA Lignan glycosides 7.72
ACETIC ACID [4-(7-HYDROXY-4-KETO-6-METHOXY-CHROMEN-3-YL)PHENYL] ESTER MSI2A InSource 1.213 285.0757 [M+H]+ 80 3.773 17489753 0.962 4'-acetoxy-7-hydroxy-6-methoxyisoflavone acetic acid [4-(7-hydroxy-4-keto-6-methoxy-chromen-3-yl)phenyl] ester 24208775 PubChem C18H14O6 SCGPGVGUAVSEGR-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O 894 0.872 922 936 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 1.02
CICLOPIROX MSI2A InSource 1.451 222.1122 [M+H]+ 80 3.274 8903527 0.982 Ciclopirox 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one Ciclopirox HMDB0015319 HMDB C12H17NO2 SCKYRAXSEDYPSA-UHFFFAOYSA-N CC1=CC(=O)N(O)C(=C1)C1CCCCC1 691 0.651 720 752 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Pyridinones 1.53
(3S,8S,9S,10R,13S,14S,17S)-10,13-DIMETHYL-17-[(2S)-2-OXIDANYLHEX-5-YN-2-YL]-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2A InSource 1.332 466.3533 [M+H-H2O]+ 40 3.797 25386956 0.982 (3alpha, 17beta)-17-(1-Hydroxy-1methylpent-4-ynyl)-androst-5-en-3-ol (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-2-oxidanylhex-5-yn-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 54765295 PubChem C25H38O2 SCMAJJQBADBBSM-PRQSBNOCSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@](C)(CCC#C)O)CC=C4[C@@]3(CC[C@@H](C4)O)C 958 0.927 965 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 3-beta-hydroxysteroids 1.11
1-EICOSANOYL-2-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.655 774.5999 [M+H]+ 20 0.505 19764832 0.999 PC(20:0/15:1(9Z)) 1-eicosanoyl-2-(9Z-pentadecenoyl)-glycero-3-phosphocholine LMGP01011789 LipidMaps C43H84NO8P SCQKQCKWVKKUSP-RCENZVMYSA-N [C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 398 0.791 910 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.95
(E)-6-HYDROXYOCTADEC-4-ENOIC ACID MSI2A InSource 0.927 263.2366 [M+H-2H2O]+ 20 3.463 2427786 0.973 (E)-6-Hydroxyoctadec-4-enoic acid (E)-6-hydroxyoctadec-4-enoic acid 51136456 PubChem C18H34O3 SCZSILIHRULXII-NTCAYCPXSA-N CCCCCCCCCCCCC(/C=C/CCC(=O)O)O 953 0.932 933 962 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.36
2-PHENYLACETIC ACID [(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-DIACETOXY-2'-KETO-3',6',6',14'-TETRAMETHYL-SPIRO[OXIRANE-2,10'-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13'-YL] ESTER MSI2A Regular 1.068 315.1959 [M+H-C12H14O5]+ 40 3.591 14373036 0.49 Euphorbiasteroid 2-phenylacetic acid [(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetoxy-2'-keto-3',6',6',14'-tetramethyl-spiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] ester 101306826 PubChem C32H40O8 SDGDWRYYHQOQOJ-QBGQQMMYSA-N C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(C2=O)/C)CO4)OC(=O)C)OC(=O)C 789 0.792 825 928 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.59
PALMITELAIDIC ACID MSI2A Regular 0.936 255.2318 [M+H]+ 20 3.342 240655 0.92 Palmitelaidic acid (9E)-hexadec-9-enoic acid Palmitelaidic Acid HMDB0012328 HMDB C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCCC=CCCCCCCCC(O)=O 527 0.684 658 817 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.44
(3-{8,8-DIPROPYL-2-AZASPIRO[4.5]DECAN-2-YL}PROPYL)DIETHYLAMINE MSI2A InSource 3.496 228.1592 [M+H]+ 40 3.094 478270 0.8 Atiprimod (3-{8,8-dipropyl-2-azaspiro[4.5]decan-2-yl}propyl)diethylamine DB05513 DrugBank C22H44N2 SERHTTSLBVGRBY-UHFFFAOYSA-N CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1 403 0.683 562 772 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives NA Azaspirodecane derivatives 2.66
N-[2-(1,3-BENZODIOXOL-5-YL)-2-KETO-1-METHYL-ETHYL]-N-METHYL-ACETAMIDE MSI2A Regular 1.28 250.1072 [M+H]+ 40 3.787 1755678 0.758 N-acetyl-3,4-methylenedioxymethcathinone N-[2-(1,3-benzodioxol-5-yl)-2-keto-1-methyl-ethyl]-N-methyl-acetamide 91693878 PubChem C13H15NO4 SFBOFEWMUYVYDF-UHFFFAOYSA-N CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C 670 0.657 740 863 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 1.62
VITEXIN MSI2A Regular 5.012 433.1137 [M+H]+ 40 3.877 829972 1 vitexin (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol Vitexin CHEBI:16954 ChEBI C21H20O10 SGEWCQFRYRRZDC-VPRICQMDSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 750 0.816 847 902 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 5.47
(5E)-4,7,8-TRIHYDROXY-2-(2-HYDROXYPENTYL)-9,9-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-OXECIN-10-ONE MSI2A InSource 2.115 412.3426 [M+H-H2O]+ 40 2.962 448935 0.943 (5E)-4,7,8-Trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one (5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one 56773907 PubChem C16H28O6 SGGHIPLOACRCAZ-VOTSOKGWSA-N CCCC(CC1CC(/C=C/C(C(C(C(=O)O1)(C)C)O)O)O)O 789 0.763 841 926 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxocins Oxocins 1.68
PE O-16:1_20:3 MSI2A InSource 3.765 726.5433 [M+H]+ 20 1.344 980455 0.969 PE O-16:1_20:3 MDLB:0395009 MS-DIAL LipidBlast C41H76NO7P SGQXZIZOYWUPOW-OZFAJUOSNA-N CCCCCCC=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=C/CC=C/CC=C/CC 431 0.686 830 935 LipidBlast-Pos 4.17
2,3,4,6,7,8-HEXAHYDROPYRROLO[1,2-A]PYRIMIDINE MSI2A InSource 3.379 125.1068 [M+H]+ 80 2.155 3237275 0.699 1,5-Diazabicyclo[4.3.0]non-5-ene 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine 76349 PubChem C7H12N2 SGUVLZREKBPKCE-UHFFFAOYSA-N C1CC2=NCCCN2C1 385 0.737 758 954 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolopyrimidines NA Pyrrolopyrimidines 4.05
N-(2,4,6-TRIMETHYLPHENYL)-3-BICYCLO[2.2.1]HEPTANECARBOXAMIDE MSI2A Regular 1.834 136.1119 [M+H-C8H10O]+ 40 2.487 3701471 0.882 N-(2,4,6-trimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide CHEBI:91537 ChEBI C17H23NO SIQGKPGBLYKQBB-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C 707 0.701 788 809 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 1.42
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-METHYLPROPYL]CARBAMOYL}BUTANOIC ACID MSI2A InSource 11.334 247.1284 [M+H]+ 20 1.727 20083019 0.936 Glutamylvaline (4S)-4-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid HMDB0028832 HMDB C10H18N2O5 SITLTJHOQZFJGG-XPUUQOCRSA-N CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 961 0.811 973 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.93
[2,3-DIHYDROXY-3-(4H-IMIDAZOL-4-YL)PROPYL] DIHYDROGEN PHOSPHATE MSI2A Regular 13.546 111.0551 [M+H-CH5O5P]+ 40 1.392 3318253 0.588 D-erythro-Imidazoleglycerol Phosphate Monohydrate [2,3-dihydroxy-3-(4H-imidazol-4-yl)propyl] dihydrogen phosphate 4150434 PubChem C6H11N2O6P SIVIZMCKQNFBMT-UHFFFAOYSA-N C1=NC=NC1C(C(COP(=O)(O)O)O)O 527 0.794 906 941 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Monoalkyl phosphates 12.93
5-[({[5-HYDROXY-4-(HYDROXYMETHYL)-6-METHYLPYRIDIN-3-YL]METHYL}DISULFANYL)METHYL]-4-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL MSI2A InSource 2.137 152.0706 [M+H-C8H10NO2S2]+ 40 3.116 3122205 0.977 Pyritinol 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol DB13084 DrugBank C16H20N2O4S2 SIXLXDIJGIWWFU-UHFFFAOYSA-N CC1=C(O)C(CO)=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C=N1 792 0.755 816 893 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 2.94
(2-PYRAZOL-1-YLBENZYL)AMINE MSI2A Regular 4.415 174.1024 [M+H]+ 40 2.47 538501 0.683 2-(1H-Pyrazol-1-yl)benzylamine (2-pyrazol-1-ylbenzyl)amine 7015036 PubChem C10H11N3 SJMJUZRSTJBVPG-UHFFFAOYSA-N C1=CC=C(C(=C1)CN)N2C=CC=N2 752 0.747 849 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 3.42
3-HYDROXY-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPTAN-1-YL}-3,7,12,16-TETRAMETHYL-17-OXOOCTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YLIDENE]-3,5,5-TRIMETHYLCYCLOHEXYL ACETATE MSI2A InSource 0.925 583.4135 [M+H-H2O]+ 20 4.399 12299999 0.926 Fucoxanthin 3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate HMDB0002741 HMDB C42H58O6 SJWWTRQNNRNTPU-BWRPRJLXSA-N CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(/C)C=CC=C(/C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1 560 0.691 700 824 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Xanthophylls 1.45
~{N}-(2-HYDROXYETHYL)NICOTINAMIDE MSI2A InSource 3.253 195.0761 [M+H]+ 40 2.153 1542279 0.895 N-(2-Hydroxyethyl)nicotinamide ~{N}-(2-hydroxyethyl)nicotinamide 72663 PubChem C8H10N2O2 SJZLOWYUGKIWAK-UHFFFAOYSA-N C1=CC(=CN=C1)C(=O)NCCO 661 0.723 802 869 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 3.93
8S-HETRE MSI2A InSource 0.914 604.5298 [M+H-H2O]+ 20 3.743 8085991 0.971 8-HETrE (9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid 8S-HETrE LMFA03050030 LipidMaps C20H34O3 SKIQVURLERJJCK-SFULQBOPSA-N C(=CC/C=CCCCCC)C=CC(CCCCCCC(=O)O)O 726 0.842 764 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Hydroxyeicosatrienoic acids 1.42
(1S,2S,9R,10R)-3,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADEC-7-ENE MSI2A InSource 2.029 202.1436 [M+H]+ 40 3.495 46687220 0.802 (1S,2S,9R,10R)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene 442937 PubChem C15H24N2 SKOLRLSBMUGVOY-BYNSBNAKSA-N C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4 732 0.685 771 891 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Aloperine and related alkaloids Aloperine and related alkaloids 2.79
TRIMETHYL(2-{[(2R)-2-(OCTADECANOYLOXY)-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.542 748.5846 [M+H]+ 20 0.605 1641271 1 PC(15:0/18:0) trimethyl(2-{[(2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0007937 HMDB C41H82NO8P SKPMPGXBXHJZPS-LDLOPFEMSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC 369 0.741 897 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 4
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID MSI2A InSource 3.488 327.3373 [M+H]+ 40 0.602 655873 0.988 PE-NMe2(16:0/16:0) [(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid HMDB0010566 HMDB C39H78NO8P SKWDCOTXHWCSGS-DIPNUNPCSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC 457 0.698 866 883 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Dimethylphosphatidylethanolamines 4.1
2-AMMONIOETHYL 2,3-DI(HEXADECANOYLOXY)PROPYL PHOSPHATE MSI2A Regular 4.048 692.5229 [M+H]+ 20 0 711885 0.971 2-Azaniumylethyl 2,3-di(hexadecanoyloxy)propyl phosphate 2-ammonioethyl 2,3-di(hexadecanoyloxy)propyl phosphate 14679682 PubChem C37H74NO8P SLKDGVPOSSLUAI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC 583 0.751 975 976 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 3.91
3,4-DIMETHOXYPHENOL MSI2A InSource 1.259 155.0701 [M+H]+ 20 2.129 7131630 0.97 3,4-DIMETHOXYPHENOL 3,4-dimethoxyphenol 16251 PubChem C8H10O3 SMFFZOQLHYIRDA-UHFFFAOYSA-N COC1=C(C=C(C=C1)O)OC 424 0.652 614 671 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.51
NICOTINE MSI2A InSource 3.339 164.1068 [M+H]+ 40 2.663 4384988 0.928 Nicotine 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine Nicotine HMDB0001934 HMDB C10H14N2 SNICXCGAKADSCV-JTQLQIEISA-N [H][C@]1(CCCN1C)C1=CC=CN=C1 787 0.715 834 850 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 3.04
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A InSource 3.377 786.5943 [M+H]+ 20 0.898 8895692 0.993 1,2-dioleoyl-sn-glycero-3-phosphocholine (2-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0062690 HMDB C44H84NO8P SNKAWJBJQDLSFF-NVKMUCNASA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 558 0.879 980 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.96
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE MSI2A InSource 6.587 224.1278 [M+H-C4H11N]+ 40 1.792 140467185 0.973 (2S)-2-Azaniumyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (2S)-2-ammonio-3-(4-tert-butoxyphenyl)propionate 7408091 PubChem C13H19NO3 SNZIFNXFAFKRKT-NSHDSACASA-N CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] 895 0.774 944 962 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.53
PHENYLEPHRINE MSI2A Regular 5.464 150.0911 [M+H-H2O]+ 40 2.677 4896384 0.996 Phenylephrine 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol Phenylephrine HMDB0002182 HMDB C9H13NO2 SONNWYBIRXJNDC-VIFPVBQESA-N CNC[C@H](O)C1=CC(O)=CC=C1 801 0.805 854 894 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5.24
1-METHYLINDAZOLE-4-CARBALDEHYDE MSI2A Regular 1.409 133.0757 [M+H-CO]+ 80 2.632 199078492 0.952 1-Methyl-1H-indazole-4-carbaldehyde 1-methylindazole-4-carbaldehyde 37818471 PubChem C9H8N2O SONWSIAHVBTXPB-UHFFFAOYSA-N CN1C2=CC=CC(=C2C=N1)C=O 856 0.84 892 908 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles Indazoles 1.79
ANATABINE MSI2A InSource 4.535 239.1025 [M+H]+ 40 3.625 585568 0.837 1,2,3,6-Tetrahydro-2,3'-bipyridine anatabine 261474 PubChem C10H12N2 SOPPBXUYQGUQHE-UHFFFAOYSA-N C1C=CCNC1C2=CN=CC=C2 504 0.694 660 803 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.76
3-[2-(DIMETHYLAMINO)ETHYL]-1H-INDOL-4-OL MSI2A Regular 4.201 205.133 [M+H]+ 20 1.653 8074094 0.847 Psilocin 3-[2-(dimethylamino)ethyl]-1H-indol-4-ol HMDB0042000 HMDB C12H16N2O SPCIYGNTAMCTRO-UHFFFAOYSA-N CN(C)CCC1=CNC2=C1C(O)=CC=C2 470 0.71 835 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 3.36
4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDE MSI2A InSource 2.606 449.1997 [M+H-C4H6N2]+ 40 2.133 21990592 0.961 Imidafenacin 4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide DB09262 DrugBank C20H21N3O SQKXYSGRELMAAU-UHFFFAOYSA-N CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1 963 0.883 975 977 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.79
(25S)-3-OXOCHOLEST-7-EN-26-OIC ACID MSI2A InSource 1.615 451.3044 [M+H]+ 20 4.753 2727968 0.793 (25S)-Delta(7)-dafachronic acid (25S)-3-oxocholest-7-en-26-oic acid LMST04030222 LipidMaps C27H42O3 SQTAVUCHOVVOFD-OBRBSRNPSA-N C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2(CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC[C@@H](C(O)=O)C)C)[H])[H])C)[H])C 497 0.667 565 825 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives 1.62
1-(9Z-HEPTADECENOYL)-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHO-(1'-SN-GLYCEROL) MSI2A InSource 3.985 744.5541 [M+NH4]+ 20 0.32 1007623 0.954 PG(17:1(9Z)/19:1(9Z)) 1-(9Z-heptadecenoyl)-2-(9Z-nonadecenoyl)-glycero-3-phospho-(1'-sn-glycerol) LMGP04010265 LipidMaps C42H79O10P SQUPCGQJSPHUOV-LIIAZLHSSA-N [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=CCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCCC)[H])(CO)O 220 0.666 937 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Phosphatidylglycerols 3.15
N-ACETYLNEURAMINATE MSI2A Regular 12.664 310.1131 [M+H]+ 20 3.465 5276366 0.99 N-acetylneuraminic acid 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid N-acetylneuraminate CHEBI:17012 ChEBI C11H19NO9 SQVRNKJHWKZAKO-LUWBGTNYSA-N [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO 790 0.819 847 933 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acylneuraminic acids 13.21
ALPHA-L-FUCOPYRANOSYL-(1->3)-[ALPHA-L-FUCOPYRANOSYL-(1->2)-BETA-D-GALACTOPYRANOSYL-(1->4)]-2-ACETAMIDO-2-DEOXY-D-GLUCOPYRANOSE MSI2A InSource 12.156 497.1981 [M+H]+ 20 2.295 175381 1 alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose CHEBI:62507 ChEBI C26H45NO19 SRHNADOZAAWYLV-VIXGDSECSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O 710 0.653 795 952 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 12.22
1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OL MSI2A Regular 4.06 102.0909 [M+H-C6H12O]+ 20 1.26 2076553 0.978 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine 1-(2-hydroxyethyl)-2,2,6,6-tetramethyl-piperidin-4-ol 104301 PubChem C11H23NO2 STEYNUVPFMIUOY-UHFFFAOYSA-N CC1(CC(CC(N1CCO)(C)C)O)C 593 0.702 976 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.14
4-BUTYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 2.438 136.1119 [M+H-C2H6O]+ 40 2.509 826372 0.79 Ethyl 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate 4-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester 2769440 PubChem C13H21NO2 STNGULMWFPMOCE-UHFFFAOYSA-N CCCCC1=C(NC(=C1C)C(=O)OCC)C 743 0.731 769 783 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids and derivatives 1.51
2-[[4-OXIDANYL-1,1-BIS(OXIDANYLIDENE)THIOLAN-3-YL]AMINO]ETHANOIC ACID MSI2A Regular 11.519 210.0426 [M+H]+ 20 1.299 2353858 0.905 (4-Hydroxy-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-acetic acid 2-[[4-oxidanyl-1,1-bis(oxidanylidene)thiolan-3-yl]amino]ethanoic acid 2772235 PubChem C6H11NO5S STVZCHIOQLIKAY-UHFFFAOYSA-N C1C(C(CS1(=O)=O)O)NCC(=O)O 486 0.743 874 888 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.91
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL MSI2A InSource 1.941 292.227 [M+H-H2O]+ 40 2.977 2878298 0.902 Jaeschkeanadiol (1R,3aR,8S,8aS)-1-isopropyl-3a,6-dimethyl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol 10125228 PubChem C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)O)(C(C)C)O)C 771 0.73 806 920 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.05
(1R,10S,13S)-9-OXA-4,13-DIAZATETRACYCLO[11.2.1.0^{1,10}.0^{3,8}]HEXADECA-3(8),4,6-TRIENE MSI2A InSource 2.749 236.0916 [M+H]+ 40 3.647 581189 0.922 Dianicline (1R,10S,13S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene DB12125 DrugBank C13H16N2O SUPRUPHAEXPGPF-QWHCGFSZSA-N C1C[C@@]23C[N@@]1CC[C@@H]2OC1=C(C3)N=CC=C1 650 0.714 749 840 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyranopyridines NA Pyranopyridines 3.54
3-(3-KETO-2-METHYL-2,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL)PROPIONIC ACID MSI2A InSource 1.054 319.227 [M+H]+ 20 3.259 10620428 0.889 3-(2-Methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid 3-(3-keto-2-methyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propionic acid 102571644 PubChem C14H20O3 SURAKSVUYKMLLE-UHFFFAOYSA-N CC1C(C2CCCCC2=CC1=O)CCC(=O)O 651 0.727 752 855 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.43
5-(HYDROXYMETHYL)-4-(METHOXYMETHYL)-2-METHYLPYRIDIN-3-OL MSI2A Regular 3.337 152.0704 [M+H-CH4O]+ 40 3.025 58702009 0.717 Ginkgotoxin 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol HMDB0029455 HMDB C9H13NO3 SVINQHQHARVZFF-UHFFFAOYSA-N COCC1=C(CO)C=NC(C)=C1O 790 0.781 830 889 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Pyridoxines 3.04
(3R,5R)-3,5-DIHYDROXY-7-[2-ISOPROPYL-4,5-DIPHENYL-3-(PHENYLCARBAMOYL)PYRROL-1-YL]ENANTHIC ACID MSI2A InSource 2.429 276.1381 [M+H-C7H5NO]+ 80 3.065 6910662 0.946 Desfluoroatorvastatin (3R,5R)-3,5-dihydroxy-7-[2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)pyrrol-1-yl]enanthic acid 11191954 PubChem C33H36N2O5 SWFBJYRYCRZMSB-KAYWLYCHSA-N CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 645 0.711 784 786 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 2.41
2-METHYL-5-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE MSI2A InSource 3.562 164.1068 [M+H]+ 80 3.296 33636338 0.97 (+/-)-6-METHYLNICOTINE 2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine 5020711 PubChem C11H16N2 SWNIAVIKMKSDBJ-UHFFFAOYSA-N CC1=NC=C(C=C1)C2CCCN2C 822 0.776 862 888 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 3.05
N-(3-FLUOROPHENYL)-4-METHYL-PIPERAZINE-1-CARBOXAMIDE MSI2A InSource 5.167 184.1441 [M+H-C7H4FNO]+ 40 2.874 1742773 0.947 N-(3-Fluorophenyl)-4-methylpiperazine-1-carboxamide N-(3-fluorophenyl)-4-methyl-piperazine-1-carboxamide 310954 PubChem C12H16FN3O SWTRBQZIGOXQKX-UHFFFAOYSA-N CN1CCN(CC1)C(=O)NC2=CC(=CC=C2)F 605 0.657 664 858 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 4.19
CYCLOPROPYL(3-PYRIDYL)METHANOL MSI2A InSource 2.172 209.0917 [M+H-C3H6]+ 40 1.365 14149988 0.98 alpha-Cyclopropyl-3-pyridinemethanol cyclopropyl(3-pyridyl)methanol 19374862 PubChem C9H11NO SXBLTZRJXSRDQD-UHFFFAOYSA-N C1CC1C(C2=CN=CC=C2)O 674 0.764 920 989 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 2.07
(3S,5R,8S,9S,10S,13S,14S,17R)-17-GLYCOLOYL-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE MSI2A InSource 1.11 403.296 [M+H-CH2O]+ 40 3.682 4111068 0.85 5|A-Pregnan-3|A,17|A,21-triol-11,20-dione (3S,5R,8S,9S,10S,13S,14S,17R)-17-glycoloyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 71752446 PubChem C21H32O5 SYGWGHVTLUBCEM-KDFRZGAJSA-N C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 872 0.859 890 963 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 1.93
2-(2-METHYLIMIDAZOL-1-YL)PROPAN-1-OL MSI2A Regular 3.395 123.0913 [M+H-H2O]+ 80 2.334 6161392 0.939 2-(2-Methyl-1H-imidazol-1-YL)-1-propanol 2-(2-methylimidazol-1-yl)propan-1-ol 109508 PubChem C7H12N2O SZDCMPPNMYJCAC-UHFFFAOYSA-N CC1=NC=CN1C(C)CO 612 0.711 732 752 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 2.53
(6AR,11AS,11BR)-10-ACETYL-11-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-9H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-9-ONE MSI2A Regular 2.305 196.1118 [M+H-C6H7NO3]+ 80 3.311 2237875 0.806 (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one CHEBI:22450 ChEBI C20H20N2O3 SZINUGQCTHLQAZ-DQYPLSBCSA-N [H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H] 687 0.699 813 858 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 1.55
6-{(1S,5S)-4-OXO-5-[(2Z)-PENT-2-EN-1-YL]CYCLOPENT-2-EN-1-YL}HEXANOIC ACID MSI2A InSource 0.969 221.1535 [M+H]+ 20 3.507 4112628 0.947 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid CHEBI:138434 ChEBI C16H24O3 SZVNKXCDJUBPQO-DWMAKUKJSA-N C=1C([C@@H](C/C=CCC)[C@H](C1)CCCCCC(=O)O)=O 661 0.71 764 774 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.4
4-GUANIDINOBUTANOIC ACID MSI2A InSource 10.278 218.1134 [M+H]+ 40 1.613 988927 0.986 4-Guanidinobutanoic acid 4-[(diaminomethylidene)amino]butanoic acid 4-Guanidinobutanoic acid HMDB0003464 HMDB C5H11N3O2 TUHVEAJXIMEOSA-UHFFFAOYSA-N NC(N)=NCCCC(O)=O 676 0.714 876 968 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 10.85
1,4A,7-TRIMETHYL-7-VINYL-3,4,6,8,8A,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A InSource 1.195 320.2585 [2M+H]+ 40 3.311 296364 0.452 7-Ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 14239484 PubChem C20H30O2 TVHDZSRRHQKNEZ-UHFFFAOYSA-N CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O 673 0.689 771 944 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.39
L-ISOLEUCYL-L-SERINE MSI2A InSource 10.129 219.1335 [M+H]+ 20 0.149 10075662 0.977 Ile-Ser L-isoleucyl-L-serine CHEBI:74078 ChEBI C9H18N2O4 TWVKGYNQQAUNRN-ACZMJKKPSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O 410 0.802 976 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.86
ALPHA-CHACONINE MSI2A InSource 5.769 560.3954 [M+H]+ 80 2.813 824328 0.836 alpha-Chaconine CHEBI:10219 ChEBI C45H73NO14 TYNQWWGVEGFKRU-AJDPQWBVSA-N C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 602 0.744 849 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 5.41
2-BROMO-N-(P-TOLYL)PROPIONAMIDE MSI2A InSource 1.355 307.1627 [M+H-CHBrO]+ 40 2.789 274756 0.977 2-Bromo-N-(4-methylphenyl)propanamide 2-bromo-N-(p-tolyl)propionamide 3276766 PubChem C10H12BrNO TZDLHQHUDYMDAF-UHFFFAOYSA-N CC1=CC=C(C=C1)NC(=O)C(C)Br 400 0.685 553 845 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.83
N-(4-BROMO-2,5-DIMETHYL-PHENYL)ACETAMIDE MSI2A InSource 1.302 180.0654 [M+H-Br]+ 40 2.84 286360 0.545 n-(4-Bromo-2,5-dimethylphenyl)acetamide N-(4-bromo-2,5-dimethyl-phenyl)acetamide 279970 PubChem C10H12BrNO TZQCMOHJNDKIEZ-UHFFFAOYSA-N CC1=CC(=C(C=C1Br)C)NC(=O)C 797 0.803 873 916 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.56
[4-(4-AMINO-3,5-DIMETHYL-PHENYL)-2,6-DIMETHYL-PHENYL]AMINE MSI2A InSource 1.333 299.1391 [M+H-CH3]+ 40 3.857 8667599 0.976 3,3',5,5'-Tetramethylbenzidine [4-(4-amino-3,5-dimethyl-phenyl)-2,6-dimethyl-phenyl]amine 41206 PubChem C16H20N2 UAIUNKRWKOVEES-UHFFFAOYSA-N CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C 558 0.715 687 788 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Benzidines 1.8
8-ACETAMIDO-7-KETO-2-METHYL-PELARGONIC ACID MSI2A InSource 2.773 212.1643 [M+H-H2O]+ 40 3.44 800238 0.506 8-Acetamido-2-methyl-7-oxononanoic acid 8-acetamido-7-keto-2-methyl-pelargonic acid 45359444 PubChem C12H21NO4 UALLEVOGEQZKSX-UHFFFAOYSA-N CC(CCCCC(=O)C(C)NC(=O)C)C(=O)O 472 0.715 652 859 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.29
CAR 13:1 MSI2A Regular 3.065 356.2794 [M]+ 20 1.13 43343003 0.999 CAR 13:1 MDLB:0026221 MS-DIAL LipidBlast C20H38NO4 UAPXOSVJNDUCJO-CMDGGOBGNA-O CCCCC=CCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C 363 0.758 690 999 LipidBlast-Pos 3.3
13Z-DOCOSENAMIDE MSI2A Regular 0.953 338.3413 [M+H]+ 20 3.733 892364 0.854 13Z-docosenamide 13Z-Docosenamide CHEBI:142245 ChEBI C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N O=C(N)CCCCCCCCCCC/C=CCCCCCCCC 450 0.658 654 865 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides 1.91
L-TYROSYL-L-GLUTAMINE MSI2A InSource 12.078 310.1391 [M+H]+ 20 2.349 1358070 0.665 Tyr-Gln L-tyrosyl-L-glutamine CHEBI:74881 ChEBI C14H19N3O5 UBAQSAUDKMIEQZ-QWRGUYRKSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(O)=O 714 0.8 860 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.52
(1-CYCLOBUTYL-4-PIPERIDYL)AMINE MSI2A InSource 3.771 194.1649 [M+H-NH3]+ 80 2.844 56157683 0.799 1-cyclobutylpiperidin-4-amine (1-cyclobutyl-4-piperidyl)amine 39869069 PubChem C9H18N2 UBNBYBKLFIIGJX-UHFFFAOYSA-N C1CC(C1)N2CCC(CC2)N 744 0.701 784 914 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.33
XANTHOSINE MSI2A InSource 6.326 153.0405 [M+H-C5H8O4]+ 40 1.63 1225982 0.978 Xanthosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol Xanthosine HMDB0000299 HMDB C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O 926 0.825 971 996 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 5.95
1-PIPERIDINOPROPAN-2-OL MSI2A InSource 4.112 128.0703 [M+H-H2O]+ 40 1.756 873699 0.636 alpha-Methyl-1-piperidineethanol 1-piperidinopropan-2-ol 233605 PubChem C8H17NO UCASFSAKVJTSET-UHFFFAOYSA-N CC(CN1CCCCC1)O 634 0.812 788 897 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.82
LEU-LEU-TYR MSI2A InSource 6.968 408.2499 [M+H]+ 20 1.766 1936251 0.961 Leu-Leu-Tyr CHEBI:6415 ChEBI C21H33N3O5 UCNNZELZXFXXJQ-BZSNNMDCSA-N N(C([C@@H](NC([C@@H](N)CC(C)C)=O)CC(C)C)=O)[C@H](C(=O)O)CC1=CC=C(C=C1)O 584 0.7 817 914 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 6.39
N-(2,4-DIMETHYL-3-NITRO-PHENYL)ACETAMIDE MSI2A InSource 1.31 180.1019 [M+H]+ 40 2.324 14220552 0.999 N-(2,4-Dimethyl-3-nitrophenyl)acetamide N-(2,4-dimethyl-3-nitro-phenyl)acetamide 170166 PubChem C10H12N2O3 UCPGMSZAKZKWRS-UHFFFAOYSA-N CC1=C(C(=C(C=C1)NC(=O)C)C)[N+](=O)[O-] 929 0.828 918 924 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.57
4-KETOPIMELIC ACID MSI2A Regular 6.075 111.0436 [M+H-CH4O3]+ 20 1.53 2334533 0.963 4-Oxoheptanedioic acid 4-ketopimelic acid 95084 PubChem C7H10O5 UDDSEESQRGPVIL-UHFFFAOYSA-N C(CC(=O)O)C(=O)CCC(=O)O 556 0.801 931 999 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 6.93
2-[2-[2-[2-[2-(2-HYDROXYPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A InSource 1.021 384.2964 [M+H]+ 20 1.611 4545741 0.938 PPG.6 2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propan-1-ol 12827208 PubChem C18H38O7 UDOJNGPPRYJMKR-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 803 0.779 899 968 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.23
4-METHYL-1H-BENZIMIDAZOLE-2-THIOL MSI2A InSource 0.984 219.0948 [M+H]+ 40 3.348 3833226 0.77 4-methyl-1H-benzimidazole-2-thiol 97521 PubChem C8H8N2S UDQCDDZBBZNIFA-UHFFFAOYSA-N CC1=C2C(=CC=C1)NC(=N2)S 730 0.743 788 914 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.67
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A InSource 6.912 277.1836 [2M+H]+ 40 1.977 2953528 0.897 (R)-3-hydroxybutyrylcarnitine (3R)-3-[(3-hydroxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0062735 HMDB C11H21NO5 UEFRDQSMQXDWTO-YGPZHTELSA-N [H]C(C)(O)CC(=O)O[C@]([H])(CC([O-])=O)C[N+](C)(C)C 708 0.699 854 886 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.77
2-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)ACETIC ACID MSI2A Regular 4.21 192.1017 [M+H-C2H4O2]+ 40 3.152 2854499 0.841 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid 2725075 PubChem C13H17NO4 UEXHGUMUCVTSNK-UHFFFAOYSA-N COC1=C(C=C2C(NCCC2=C1)CC(=O)O)OC 556 0.702 722 785 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines Tetrahydroisoquinolines 4.54
(1S,3R,4R,5R)-3,4-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID MSI2A InSource 4.745 432.2019 [M+H-H2O]+ 40 2.112 14529041 0.991 3,4-Di-O-caffeoylquinic acid (1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid HMDB0030705 HMDB C25H24O12 UFCLZKMFXSILNL-PSEXTPKNSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=CC2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O 871 0.79 906 989 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 5.03
TRIPELENNAMINE MSI2A InSource 2.809 178.1071 [M+H]+ 40 2.563 1353178 0.553 Tripelennamine N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine Tripelennamine HMDB0014930 HMDB C16H21N3 UFLGIAIHIAPJJC-UHFFFAOYSA-N CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 594 0.68 799 858 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines 2-benzylaminopyridines 2.52
[4-(CARBAMIMIDOYLSULFANYL)BUTYL]DIMETHYLAMINE MSI2A InSource 4.132 130.1588 [M+H-CH4N2S]+ 40 2.292 611870 0.693 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE [4-(carbamimidoylsulfanyl)butyl]dimethylamine DB07106 DrugBank C7H17N3S UFYJLJINUGVUHO-UHFFFAOYSA-N CN(C)CCCCSC(N)=N 534 0.777 884 996 NIST20 HighRes MSMS Organic compounds Organosulfur compounds Isothioureas NA Isothioureas 4.89
JUNIPERIC ACID MSI2A InSource 0.931 237.2209 [M+H-2H2O]+ 20 3.436 638401 0.959 16-Hydroxy hexadecanoic acid 16-hydroxyhexadecanoic acid Juniperic acid HMDB0006294 HMDB C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(O)=O 847 0.875 877 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.53
SM 28:2;2O/10:0 MSI2A Regular 4.741 757.6242 [M+H]+ 20 0.258 2302297 0.93 SM 28:2;2O/10:0 MDLB:0449708 MS-DIAL LipidBlast C43H85N2O6P UGBIUYAEXOWVGA-FVYVZGATNA-N CCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC 441 0.85 986 997 LipidBlast-Pos NA NA NA NA NA 4.14
GABAPENTIN MSI2A InSource 6.131 172.1329 [M+H]+ 20 1.666 40054062806 0.871 Gabapentin 2-[1-(aminomethyl)cyclohexyl]acetic acid Gabapentin HMDB0005015 HMDB C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N NCC1(CC(O)=O)CCCCC1 961 0.955 981 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 5.14
ERUCICOYL-EA MSI2A InSource 1.705 214.1437 [M+H]+ 40 2.275 855049 0.986 Erucicoyl-EA N-(13Z-docosanoyl)-ethanolamine Erucicoyl-EA LMFA08040050 LipidMaps C24H47NO2 UGYSMGXRWBTMRZ-KTKRTIGZSA-N C(CCCCCCCC)=CCCCCCCCCCCCC(NCCO)=O 735 0.786 804 914 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.73
PC 9:0_22:1 MSI2A Regular 3.769 718.5374 [M+H]+ 20 0.45 1639386 0.925 PC 9:0_22:1 MDLB:0373379 MS-DIAL LipidBlast C39H76NO8P UGZYQGKBZBIVBK-ZCXUNETKNA-N CCCCCCCCC=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 414 0.792 912 913 LipidBlast-Pos 3.94
CYTIDINE MSI2A InSource 5.586 112.0503 [M+H-C5H8O4]+ 40 1.27 3667766 0.955 Cytidine 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one Cytidine HMDB0000089 HMDB C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 709 0.928 988 989 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 5.96
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A InSource 0.886 608.5257 [M+NH4]+ 20 3.072 1715979 0.727 DG(16:0/18:3(9Z,12Z,15Z)/0:0) (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate HMDB0007105 HMDB C37H66O5 UHPKYXAUVQOHQL-DSZXWZEOSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 477 0.665 699 996 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.11
PENTADECANOYL-EA MSI2A InSource 0.965 328.3209 [M+H]+ 40 1.631 13277615 0.976 Pentadecanoyl-EA N-(Pentadecanoyl)-ethanolamine Pentadecanoyl-EA LMFA08040045 LipidMaps C17H35NO2 UHPXXKLAACDXGS-UHFFFAOYSA-N C(C(NCCO)=O)CCCCCCCCCCCCC 959 0.707 966 967 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.9
1-METHYLINDOLE-3-CARBOXAMIDE MSI2A Regular 1.217 158.0599 [M+H-NH3]+ 40 2.553 467355 0.5 1-Methyl-1H-indole-3-carboxamide 1-methylindole-3-carboxamide 823187 PubChem C10H10N2O UHQHFXKJFJHBAE-UHFFFAOYSA-N CN1C=C(C2=CC=CC=C21)C(=O)N 793 0.73 891 954 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 1.62
1,7-BIS(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE MSI2A InSource 1.203 276.1597 [M+H-H2O]+ 40 2.512 8714309 0.888 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-one 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one 11573476 PubChem C19H22O5 UHRUXUCWHIGENP-UHFFFAOYSA-N C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O 604 0.666 794 912 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 2.06
NALORPHINE MSI2A InSource 3.488 342.1701 [M+H]+ 40 4.436 1858512 0.801 Nalorphine (1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol Nalorphine DB11490 DrugBank C19H21NO3 UIQMVEYFGZJHCZ-SSTWWWIQSA-N [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O 530 0.714 660 776 NIST17 MSMS Organic compounds Alkaloids and derivatives Morphinans NA Morphinans 3.4
7,12-BIS(1-HYDROXYETHYL)-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIPROPANOIC ACID MSI2A InSource 2.83 625.2658 [M+H]+ 40 3.613 635763 0.739 hematoporphyrin 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid CHEBI:36162 ChEBI C34H38N4O6 UJKPHYRXOLRVJJ-AMPAVEGJSA-N CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O 347 0.718 677 723 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 3.01
2-ACETAMIDO-3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC ACID MSI2A InSource 6.186 254.1385 [M+H-C2H2O]+ 40 3.499 1250570 0.754 N-Acetylvanilalanine 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid HMDB0011716 HMDB C12H15NO5 UKDKTHYZLXZOSS-UHFFFAOYSA-N COC1=CC(CC(NC(C)=O)C(O)=O)=CC=C1O 490 0.656 628 806 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 5.81
(9Z,12Z)-8-HYDROXYOCTADECA-9,12-DIENOIC ACID MSI2A Regular 0.934 279.2314 [M+H-H2O]+ 20 3.599 1252193 0.891 8-Hydroxylinoleic acid (9Z,12Z)-8-hydroxyoctadeca-9,12-dienoic acid 6438937 PubChem C18H32O3 UKRXAPMQXXXXTD-BKIWZHBDSA-N CCCCC/C=CC/C=CC(CCCCCCC(=O)O)O 911 0.916 928 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.38
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE MSI2A InSource 1.308 100.0754 [M+H-C5H8O2]+ 80 1.723 52058723 0.956 N-(tert-butoxycarbonyl)piperidin-2-one tert-butyl 2-oxopiperidine-1-carboxylate CHEBI:59556 ChEBI C10H17NO3 ULMHMJAEGZPQRY-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCCCC1=O 380 0.867 645 992 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.45
DIHOMO-GAMMA-LINOLENOYL-EA MSI2A InSource 1.051 602.5145 [M+H]+ 40 2.963 1838815 0.978 Dihomo-gamma-Linolenoyl ethanolamide (8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide Dihomo-gamma-linolenoyl-EA HMDB0013625 HMDB C22H39NO2 ULQWKETUACYZLI-QNEBEIHSSA-N CCCCCC=C/CC=C/CC=C/CCCCCCC(=O)NCCO 909 0.868 925 954 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.7
TANGERETIN MSI2A InSource 0.993 373.1285 [M+H]+ 40 4.074 1636591 0.719 Tangeritin 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one Tangeretin HMDB0030539 HMDB C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 574 0.726 752 844 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 8-O-methylated flavonoids 1.86
CHAPS MSI2A Regular 5.645 448.3425 [M+H-C5H13SO3N]+ 40 3.771 92081238 0.973 CHAPS CHEBI:1418 ChEBI C32H58N2O7S UMCMPZBLKLEWAF-BCTGSCMUSA-N C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 607 0.667 689 793 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 5.63
4-(CYCLOPENTOXY)-3-METHOXY-BENZALDEHYDE MSI2A InSource 0.904 419.3526 [M+H]+ 40 1.411 16951139 0.99 4-Cyclopentyloxy-3-methoxy-benzaldehyde 4-(cyclopentoxy)-3-methoxy-benzaldehyde 3152721 PubChem C13H16O3 UMIUDSWQJWYRLW-UHFFFAOYSA-N COC1=C(C=CC(=C1)C=O)OC2CCCC2 505 0.712 799 873 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Benzoyl derivatives 1.64
3,5-DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE MSI2A InSource 1.152 364.0952 [M+H-CH3NO2]+ 40 3.249 11056879 0.897 dehydronifedipine 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate HMDB0061041 HMDB C17H16N2O6 UMQHJQGNGLQJPF-UHFFFAOYSA-N COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OC)=C(C)N=C1C 670 0.752 762 842 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Phenylpyridines 1.88
3-HYDROXY-5-KETO-5-METHOXY-3-METHYL-VALERIC ACID MSI2A InSource 3.812 141.0547 [M+H-2H2O]+ 20 2.519 559269 0.921 3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoic acid 3-hydroxy-5-keto-5-methoxy-3-methyl-valeric acid 13180752 PubChem C7H12O5 UNHGPASVFNKZNR-UHFFFAOYSA-N CC(CC(=O)O)(CC(=O)OC)O 786 0.808 824 949 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 3.47
2,2,2-TRIFLUORO-N-(2-METHYL-5-NITRO-PHENYL)ACETAMIDE MSI2A Regular 1.134 134.0598 [M+H-CF3NO2]+ 40 2.199 637750 0.986 2,2,2-Trifluoro-N-(2-methyl-5-nitrophenyl)acetamide 2,2,2-trifluoro-N-(2-methyl-5-nitro-phenyl)acetamide 830725 PubChem C9H7F3N2O3 UODZESUIWJFIBH-UHFFFAOYSA-N CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C(F)(F)F 871 0.733 924 953 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 1.92
(2R)-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]PENTANEDIOIC ACID MSI2A InSource 11.682 247.1285 [M+H]+ 20 1.365 4746260 0.995 (2R)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]pentanedioic acid (2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]pentanedioic acid 40520340 PubChem C10H18N2O5 UPJONISHZRADBH-SVRRBLITSA-N CC(C)[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N 891 0.827 946 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.03
OXYMORPHONE MSI2A InSource 5.084 302.1385 [M+H]+ 40 3.639 41886489 0.925 Oxymorphone (1S,5R,13R,17S)-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one Oxymorphone HMDB0015323 HMDB C17H19NO4 UQCNKQCJZOAFTQ-ISWURRPUSA-N [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O 917 0.87 944 949 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 4.92
MUSCARINE MSI2A Regular 3.626 174.1485 [Cat]+ 40 2.25 844432 0.968 Muscarine CHEBI:7034 ChEBI C9H20NO2 UQOFGTXDASPNLL-XHNCKOQMSA-N C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O 281 0.718 468 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentoses 4.25
QUETIAPINE MSI2A Regular 2.635 384.1745 [M+H]+ 40 2.833 4041998 0.984 Quetiapine 2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,�]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol Quetiapine HMDB0005021 HMDB C21H25N3O2S URKOMYMAXPYINW-UHFFFAOYSA-N OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 895 0.874 931 933 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 3.29
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID MSI2A InSource 2.694 166.0498 [M+H-H2O]+ 40 2.637 234079 0.585 3-Phenyl-3-phenylacetylamino-propionic acid 3-phenyl-3-[(2-phenylacetyl)amino]propionic acid 3102733 PubChem C17H17NO3 URKWJOAJRKPEFW-UHFFFAOYSA-N C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=CC=C2 779 0.746 844 940 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.86
(13Z)-ICOS-13-ENOIC ACID MSI2A InSource 1.736 368.3529 [M+H-H2O]+ 40 2.669 853544 0.971 Paullinic acid (13Z)-icos-13-enoic acid HMDB0035159 HMDB C20H38O2 URXZXNYJPAJJOQ-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCCCC(O)=O 750 0.676 793 960 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.58
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE MSI2A Regular 3.842 162.0549 [M+H-CHNO]+ 40 1.792 761448 0.889 Tyrphostin 46 (E)-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide 5328768 PubChem C10H8N2O3 USOXQZNJFMKTKJ-XVNBXDOJSA-N C1=CC(=C(C=C1/C=C(C#N)/C(=O)N)O)O 627 0.783 870 883 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 4.08
5A-(ACETOXYMETHYL)-9-HYDROXY-1-ISOPROPENYL-5B,8,8,11A-TETRAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID MSI2A InSource 1.298 358.2827 [M+H-C2H4O2]+ 40 3.612 13148726 0.929 5a-(Acetyloxymethyl)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 5a-(acetoxymethyl)-9-hydroxy-1-isopropenyl-5b,8,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 102571639 PubChem C32H50O5 UTGRZYZMRODBMC-UHFFFAOYSA-N CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C)C)(C)C)O)C)C(=O)O 863 0.826 887 910 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.96
1-(TERT-BUTYLAMINO)-3-[(2-METHYL-1H-INDOL-4-YL)OXY]PROPAN-2-YL BENZOATE MSI2A InSource 2.482 244.1329 [M+H-C11H17O2N]+ 80 2.867 57723778 0.973 Bopindolol 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate HMDB0015696 HMDB C23H28N2O3 UUOJIACWOAYWEZ-UHFFFAOYSA-N CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1 607 0.785 703 800 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 2.91
(6-METHOXY-3-PYRIDYL)AMINE MSI2A InSource 3.598 151.0976 [M+H-CH3]+ 40 1.972 163576 0.933 5-Amino-2-methoxypyridine (6-methoxy-3-pyridyl)amine 81121 PubChem C6H8N2O UUVDJIWRSIJEBS-UHFFFAOYSA-N COC1=NC=C(C=C1)N 327 0.669 699 980 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Aminopyridines and derivatives Aminopyridines and derivatives 4.03
L-ISOLEUCYL-L-LYSINE MSI2A InSource 9.906 389.24 [M+H]+ 40 0.943 2507367 0.979 Ile-Lys L-isoleucyl-L-lysine CHEBI:141440 ChEBI C12H25N3O3 UWBDLNOCIDGPQE-GUBZILKMSA-N N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@@H](C)CC 674 0.688 951 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9
(6AS,11BR)-7,11B-DIHYDROINDENO[2,1-C]CHROMENE-3,6A,9,10(6H)-TETROL MSI2A InSource 1.499 315.0861 [M+H]+ 20 1.865 3897847 0.903 brazilin (6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol CHEBI:3170 ChEBI C16H14O5 UWHUTZOCTZJUKC-JKSUJKDBSA-N [H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21 700 0.678 825 922 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 2.47
CIS-VACCENIC ACID MSI2A InSource 0.902 583.5299 [2M+H]+ 20 2.701 199763166 0.964 cis-Vaccenic acid (11E)-octadec-11-enoic acid cis-vaccenic acid HMDB0240219 HMDB C18H34O2 UWHZIFQPPBDJPM-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCC(O)=O 966 0.836 974 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.54
2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDE MSI2A InSource 8.341 267.17 [M+H]+ 40 3.441 5703621 0.695 atenolol-desisopropyl 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide CHEBI:83530 ChEBI C11H16N2O3 UWMXVJVTKRSOPW-UHFFFAOYSA-N NCC(O)COc1ccc(CC(N)=O)cc1 738 0.78 795 958 MONA Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 7.87
ACETIC ACID [5-(3,4-DIHYDROXYPHENYL)-1-[2-(3,4-DIHYDROXYPHENYL)ETHYL]PENTYL] ESTER MSI2A InSource 1.142 304.1906 [M+H-C2H4O2]+ 40 2.55 11877722 0.905 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate acetic acid [5-(3,4-dihydroxyphenyl)-1-[2-(3,4-dihydroxyphenyl)ethyl]pentyl] ester 24013835 PubChem C21H26O6 UWNADLMLMRTPFL-UHFFFAOYSA-N CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC(=C(C=C2)O)O 794 0.711 853 926 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 2.02
4-HYDROXY-3-METHOXY-BENZOIC ACID [(Z)-2-CYANO-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-2-ENYL] ESTER MSI2A InSource 6.584 354.1549 [M+H-C6H10O5]+ 40 2.487 7832768 0.782 [(Z)-2-Cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 4-hydroxy-3-methoxybenzoate 4-hydroxy-3-methoxy-benzoic acid [(Z)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-2-enyl] ester 124673612 PubChem C19H23NO10 UWNLOPFIHDWHDR-OOGLALFJSA-N COC1=C(C=CC(=C1)C(=O)OC/C(=CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C#N)O 712 0.73 790 890 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Hydrolyzable tannins 5.69
2-AMINO-2-METHYLPROPANE-1,3-DIOL MSI2A Regular 7.619 88.0754 [M+H-H2O]+ 20 1.23 197323 0.945 2-amino-2-methylpropane-1,3-diol 2-amino-2-methylpropane-1,3-diol CHEBI:991 ChEBI C4H11NO2 UXFQFBNBSPQBJW-UHFFFAOYSA-N CC(N)(CO)CO 544 0.778 910 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 6.64
2,5-DIMETHYLPYRIMIDIN-4-AMINE MSI2A InSource 3.668 124.0867 [M+H]+ 40 1.04 776234 0.978 2,5-Dimethylpyrimidin-4-Amine 2,5-dimethylpyrimidin-4-amine DB02372 DrugBank C6H9N3 UXKNAXNFIYFMIB-UHFFFAOYSA-N CC1=CN=C(C)N=C1N 567 0.685 942 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aminopyrimidines and derivatives 3.61
3-CARBETHOXY-4-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID MSI2A Regular 1.519 152.034 [M+H-C2H6O]+ 40 1.155 1635615 0.705 3-(Ethoxycarbonyl)-4-methyl-1h-pyrrole-2-carboxylic acid 3-carbethoxy-4-methyl-1H-pyrrole-2-carboxylic acid 235045 PubChem C9H11NO4 UXOVHGGSUNHYIS-UHFFFAOYSA-N CCOC(=O)C1=C(NC=C1C)C(=O)O 458 0.756 925 974 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids 2.19
2-AMINO-9-[(2R,3R,4S,5R)-3-HYDROXY-5-(HYDROXYMETHYL)-4-METHOXYOXOLAN-2-YL]-6,9-DIHYDRO-3H-PURIN-6-ONE MSI2A Regular 5.422 298.1144 [M+H]+ 20 0.833 4385959 0.652 3'-O-Methylguanosine 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6,9-dihydro-3H-purin-6-one HMDB0006038 HMDB C11H15N5O5 UYARPHAXAJAZLU-KQYNXXCUSA-N CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1NC(N)=NC2=O 423 0.689 896 985 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.17
METHYL-[4-(3-PYRIDYL)BUTYL]AMINE MSI2A InSource 4.029 152.1066 [M+H]+ 40 2.232 22510735 0.973 Dihydrometanicotine methyl-[4-(3-pyridyl)butyl]amine 253226 PubChem C10H16N2 UZEWTSSWPCYGLO-UHFFFAOYSA-N CNCCCCC1=CN=CC=C1 724 0.751 815 823 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.47
2-[4-(DIFLUOROMETHOXY)ANILINO]BENZOIC ACID MSI2A InSource 1.202 184.0759 [M+H]+ 80 2.911 752705 0.739 2-{[4-(Difluoromethoxy)phenyl]amino}benzoic acid 2-[4-(difluoromethoxy)anilino]benzoic acid 2398458 PubChem C14H11F2NO3 VATLFRMTHALRQT-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)OC(F)F 640 0.751 817 854 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 1.91
1-OCTADECANOYL-RAC-GLYCEROL MSI2A InSource 1.808 359.3159 [M+H-H2O]+ 20 2.793 277791 0.953 MG(18:0/0:0/0:0)[rac] 1-octadecanoyl-rac-glycerol LMGL01010003 LipidMaps C21H42O4 VBICKXHEKHSIBG-UHFFFAOYSA-N OCC(COC(=O)CCCCCCCCCCCCCCCCC)(O)[H] 491 0.737 653 925 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 1.27
L-SORBOSONIC ACID MSI2A InSource 10.475 353.0722 [M+H-2H2O]+ 20 1.535 348881 0.972 2-dehydro-L-idonic acid L-sorbosonic acid CHEBI:19543 ChEBI C6H10O7 VBUYCZFBVCCYFD-NUNKFHFFSA-N OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O 468 0.755 758 872 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 11
METHYL (4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOATE MSI2A InSource 0.915 628.5302 [M+H]+ 20 4.516 4681465 0.922 Docosahexaenoic acid methyl ester methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 6421262 PubChem C23H34O2 VCDLWFYODNTQOT-JDPCYWKWSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC 782 0.764 818 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 1.24
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID MSI2A InSource 0.93 219.1377 [M+H-2H2O]+ 20 3.143 1884122 0.927 (?)-trans-C75 (2S,3R)-5-keto-4-methylene-2-octyl-tetrahydrofuran-3-carboxylic acid 6482234 PubChem C14H22O4 VCWLZDVWHQVAJU-NWDGAFQWSA-N CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 767 0.79 814 841 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.51
CAR(7:0) MSI2A Regular 4.031 274.2007 [M]+ 20 1.534 16898598 0.977 Heptanoylcarnitine (4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate CAR(7:0) HMDB0013238 HMDB C14H27NO4 VDPCTFWULDLKHT-UHFFFAOYSA-N CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C 415 0.714 762 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.78
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL MSI2A InSource 4.565 414.1482 [M+H]+ 40 3.348 252780972 0.971 7-Hydroxy Quetiapine 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazino]benzo[b][1,4]benzothiazepin-2-ol 132203 PubChem C21H25N3O3S VEGVCHRFYPFJFO-UHFFFAOYSA-N C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42 945 0.878 952 958 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 3.6
2-[2-[BIS(2-HYDROXYETHYL)AMINO]-N-(2-HYDROXYETHYL)ANILINO]ETHANOL MSI2A InSource 4.352 221.1282 [M+H-C2H7O2]+ 40 3.235 6833383 0.848 2,2',2'',2'''-(Benzene-1,2-diyldinitrilo)tetraethanol 2-[2-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)anilino]ethanol 258224 PubChem C14H24N2O4 VEWGHPROHMLOEJ-UHFFFAOYSA-N C1=CC=C(C(=C1)N(CCO)CCO)N(CCO)CCO 719 0.776 789 857 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 4.47
CURCUMIN MSI2A Regular 1.098 369.1336 [M+H]+ 40 3.672 1170411 0.538 Curcumin (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione Curcumin HMDB0002269 HMDB C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N COC1=CC(C=CC(=O)CC(=O)C=CC2=CC(OC)=C(O)C=C2)=CC=C1O 606 0.681 750 914 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 1.33
1-(3,4-DIMETHOXYPHENYL)-2-(METHYLAMINO)PROPAN-1-ONE MSI2A Regular 3.374 206.1173 [M+H-H2O]+ 40 3.616 15538940 0.61 1-(3,4-dimethoxyphenyl)-2-(methylamino)-1-propanone 1-(3,4-dimethoxyphenyl)-2-(methylamino)propan-1-one 82100931 PubChem C12H17NO3 VFOPXGBJCFJIFX-UHFFFAOYSA-N CC(C(=O)C1=CC(=C(C=C1)OC)OC)NC 618 0.703 678 800 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.91
PYRIDINE-4-CARBOXAMIDE MSI2A InSource 5.859 154.0496 [M+H]+ 40 2.387 1734706 0.586 isonicotinamide pyridine-4-carboxamide CHEBI:6031 ChEBI C6H6N2O VFQXVTODMYMSMJ-UHFFFAOYSA-N NC(=O)c1ccncc1 734 0.824 861 962 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxamides 6.17
2-AMINO-1-(2,5-DIMETHOXYPHENYL)ETHAN-1-OL MSI2A Regular 4.666 180.1017 [M+H-H2O]+ 80 3.667 90768948 0.968 Desglymidodrine 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol HMDB0060558 HMDB C10H15NO3 VFRCNXKYZVQYLX-UHFFFAOYSA-N COC1=CC(C(O)CN)=C(OC)C=C1 613 0.662 668 785 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 5.29
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 2.962 358.2826 [M+Na]+ 40 3.481 710583 0.774 Epiandrosterone Glucuronide (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 10298641 PubChem C25H38O8 VFUIRAVTUVCQTF-PALHZPRPSA-N C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 715 0.741 792 910 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 3.75
(3-METHYL-4-PYRIDYL)AMINE MSI2A InSource 2.749 109.0758 [M+H]+ 80 2.392 676815 0.973 4-Amino-3-methylpyridine (3-methyl-4-pyridyl)amine 74811 PubChem C6H8N2 VGJLGPCXUGIXRQ-UHFFFAOYSA-N CC1=C(C=CN=C1)N 809 0.759 887 912 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Aminopyridines and derivatives Aminopyridines and derivatives 2.75
1-TETRADECANOYL-2-HEPTADECANOYL-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2A Regular 4.07 678.507 [M+H]+ 20 0 18136921 0.992 PE(14:0/17:0) 1-tetradecanoyl-2-heptadecanoyl-glycero-3-phosphoethanolamine LMGP02010409 LipidMaps C36H72NO8P VGJQYAJIUVLCGP-UUWRZZSWSA-N [C@](COC(=O)CCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O 516 0.698 945 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.47
9-[(2R,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]HYPOXANTHINE MSI2A InSource 4.525 505.1789 [2M+H]+ 20 0.085 214784086 0.981 9-(2-deoxy-beta-D-glycero-pentofuranosyl)-1,9-dihydro-6H-purin-6-one 9-[(2R,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]hypoxanthine 135623679 PubChem C10H12N4O4 VGONTNSXDCQUGY-JXBXZBNISA-N C1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C2N=CNC3=O 483 0.725 984 997 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 3.7
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID MSI2A Regular 1.321 422.1767 [M+H]+ 40 3.616 2357845 0.825 Pitavastatin (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid HMDB0041991 HMDB C25H24FNO4 VGYFMXBACGZSIL-MCBHFWOFSA-N O[C@H](C[C@H](O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O 514 0.654 721 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines Phenylquinolines 2.18
1-(3-CHLOROPHENYL)PIPERAZINE MSI2A Regular 3.621 197.0839 [M+H]+ 40 2.345 1766373 0.85 m-chlorophenylpiperazine (m-CPP) 1-(3-chlorophenyl)piperazine HMDB0061008 HMDB C10H13ClN2 VHFVKMTVMIZMIK-UHFFFAOYSA-N ClC1=CC(=CC=C1)N1CCNCC1 830 0.816 922 949 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.5
CER 18:2;2O/16:1 MSI2A InSource 1.811 534.488 [M+H]+ 20 1.846 1698764 0.922 Cer 18:2;2O/16:1 MDLB:0082905 MS-DIAL LipidBlast C34H63NO3 VHPCEGFOAKXVAQ-PPOAQDHHNA-N CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCC=C/CCCCCC 602 0.751 829 935 LipidBlast-Pos 2.24
CADAVERINE MSI2A Regular 6.747 103.1228 [M+H]+ 20 0.704 271455 1 Cadaverine pentane-1,5-diamine Cadaverine HMDB0002322 HMDB C5H14N2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN 550 0.685 950 996 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Monoalkylamines 6.86
METHYL(TETRAHYDROFURFURYL)AMINE MSI2A InSource 4.428 156.1016 [M+H]+ 40 1.647 2447852 0.948 Methyl(oxolan-2-ylmethyl)amine methyl(tetrahydrofurfuryl)amine 98090 PubChem C6H13NO VJUDVVHGQMPPEI-UHFFFAOYSA-N CNCC1CCCO1 479 0.657 813 897 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydrofurans Tetrahydrofurans 4.84
2-(2-KETO-4-METHYL-1-QUINOLYL)ACETIC ACID MSI2A InSource 1.357 218.0809 [M+H]+ 20 1.154 3390950 0.95 (4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid 2-(2-keto-4-methyl-1-quinolyl)acetic acid 268297 PubChem C12H11NO3 VKKWCKNFSMMXJZ-UHFFFAOYSA-N CC1=CC(=O)N(C2=CC=CC=C12)CC(=O)O 596 0.763 939 985 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.92
L-HISTIDYL-L-VALINE MSI2A Regular 11.781 255.1449 [M+H]+ 20 1.408 1509323 0.959 His-Val L-histidyl-L-valine CHEBI:74060 ChEBI C11H18N4O3 VLDVBZICYBVQHB-IUCAKERBSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O 891 0.705 924 939 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.48
PE O-18:1_20:4 MSI2A InSource 3.276 752.553 [M+H]+ 20 1.732 3243250 1 PE O-18:1_20:4 MDLB:0395667 MS-DIAL LipidBlast C43H78NO7P VLIJZYIABFUKFN-JZELYBSLNA-N CCCCCCCCC=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC=C/CC=C/CC=C/CC=C/CC 592 0.702 847 975 LipidBlast-Pos 4.17
(3S,4R)-3-(CARBOXYMETHYL)-4-(PROP-1-EN-2-YL)-L-PROLINE MSI2A InSource 6.982 210.1122 [M+H-C2H4O4]+ 40 3.039 8719871 0.923 kainic acid (3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline CHEBI:31746 ChEBI C10H15NO4 VLSMHEGGTFMBBZ-OOZYFLPDSA-N CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O 722 0.727 758 860 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Kainoids 6.48
TRIS[2-(DIMETHYLAMINO)ETHYL]AMINE MSI2A InSource 3.462 143.1002 [M+2H]2+ 40 1.76 7704536 0.849 Tris[2-(dimethylamino)ethyl]amine tris[2-(dimethylamino)ethyl]amine 263094 PubChem C12H30N4 VMGSQCIDWAUGLQ-UHFFFAOYSA-N CN(C)CCN(CCN(C)C)CCN(C)C 424 0.664 698 739 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 4.13
2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-5-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMONE MSI2A InSource 6.542 595.1659 [M+H]+ 20 0.419 2691821 0.936 Luteolin-5-O-beta-rutinoside 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone 6918756 PubChem C27H30O15 VMSNOYODYWRTOP-FOBVWLSUSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O 693 0.722 909 909 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 6.46
4-FLUORO-N-P-PHENETYL-BENZENESULFONAMIDE MSI2A InSource 1.26 168.1017 [M+H]+ 40 3.051 186043 0.483 N-(4-Ethoxyphenyl)-4-fluorobenzenesulfonamide 4-fluoro-N-p-phenetyl-benzenesulfonamide 341400 PubChem C14H14FNO3S VMVYISXIPPYASR-UHFFFAOYSA-N CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)F 475 0.654 741 867 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 1.48
2-METHYL-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE MSI2A InSource 2.967 134.0961 [M+H-C2H5N]+ 80 2.986 24308901 0.913 CHEMBL160034 2-methyl-3-(1-methylpyrrolidin-2-yl)pyridine 4456138 PubChem C11H16N2 VNCAJINVSUVLQL-UHFFFAOYSA-N CC1=C(C=CC=N1)C2CCCN2C 891 0.881 918 930 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 2.96
5-(5-HYDROXY-3-METHYLOL-PENTYL)-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID MSI2A InSource 1.813 425.2904 [2M+H]+ 40 3.719 1984833 0.638 5-[5-Hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 5-(5-hydroxy-3-methylol-pentyl)-5,6-dimethyl-8a-methylol-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 57509450 PubChem C20H34O5 VOCJFEUCJDTXSA-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC(CCO)CO)CCC=C2C(=O)O)CO 716 0.736 762 950 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 2.5
ACETIC ACID [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-HYDROXY-10,13-DIMETHYL-2,16-BIS(1-PIPERIDINYL)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL] ESTER MSI2A InSource 3.409 401.3528 [M+2H]2+ 40 3.549 785361 0.919 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-Hydroxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-piperidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester 22853571 PubChem C31H52N2O3 VOWWLFWYIUDQIE-OBIZLECESA-N CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5O)N6CCCCC6)C 562 0.69 685 817 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 3.35
2-OCT-7-ENYLGLUTARIC ACID MSI2A Regular 1.213 225.1488 [M+H-H2O]+ 20 3.426 933862 0.935 2-Oct-7-enylpentanedioic acid 2-oct-7-enylglutaric acid 45359271 PubChem C13H22O4 VQHQSUSDPCTSEX-UHFFFAOYSA-N C=CCCCCCCC(CCC(=O)O)C(=O)O 657 0.741 728 811 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.84
6-(1,2-DIHYDROXY-2-METHYL-PROPYL)-9,10-DIHYDROXY-1,2,8,14,18,18-HEXAMETHYL-5-OXAPENTACYCLO[11.8.0.02,10.04,9.014,19]HENEICOSAN-17-ONE MSI2A Regular 1.475 489.357 [M-H2O+H]+ 20 4.612 2936885 0.512 6-(1,2-Dihydroxy-2-methylpropyl)-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-one 6-(1,2-dihydroxy-2-methyl-propyl)-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]heneicosan-17-one 75411998 PubChem C30H50O6 VQHYUBJDKHMCEY-UHFFFAOYSA-N CC1CC(OC2C1(C3(CCC4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)O)C(C(C)(C)O)O 371 0.72 592 787 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 2.18
1-(3,4-DIHYDROXY-5-METHOXY-PHENYL)-7-(3,4-DIHYDROXYPHENYL)HEPTAN-3-ONE MSI2A InSource 1.087 304.1544 [M+H-H2O]+ 40 2.93 1208563 0.611 7-(3,4-Dihydroxyphenyl)-1-(3-methoxy-4,5-dihydroxyphenyl)heptane-3-one 1-(3,4-dihydroxy-5-methoxy-phenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one 100642075 PubChem C20H24O6 VROIYIJLFIRSJU-UHFFFAOYSA-N COC1=CC(=CC(=C1O)O)CCC(=O)CCCCC2=CC(=C(C=C2)O)O 589 0.663 771 862 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 2
3-IMIDAZOL-1-YLPROPIONIC ACID MSI2A InSource 4.144 113.0707 [M+H]+ 40 0.519 703822 0.954 3-(1H-Imidazol-1-yl)propanoic acid 3-imidazol-1-ylpropionic acid 2794718 PubChem C6H8N2O2 VSFNAZLYGOOSEY-UHFFFAOYSA-N C1=CN(C=N1)CCC(=O)O 364 0.696 999 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 5.12
13,14-DIHYDRO-15-KETO-PGD2 MSI2A InSource 2.253 430.3897 [M+H]+ 40 3.452 396430 0.799 13,14-Dihydro-15-keto-PGD2 (5Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid 13,14-dihydro-15-keto-PGD2 HMDB0060042 HMDB C20H32O5 VSRXYLYXIXYEST-KZTWKYQFSA-N CCCCCC(=O)CC[C@@H]1[C@@H](CC=C/CCCC(O)=O)[C@@H](O)CC1=O 556 0.704 688 853 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.45
L-LEUCYL-L-PROLINE MSI2A InSource 6.399 342.2383 [M+H]+ 20 1.49 66389787 0.962 Leu-Pro L-leucyl-L-proline CHEBI:73580 ChEBI C11H20N2O3 VTJUNIYRYIAIHF-IUCAKERBSA-N CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 376 0.681 704 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 5.44
(1S,3R,4S,5R)-1,3,5-TRIHYDROXY-4-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANECARBOXYLIC ACID MSI2A InSource 7.654 638.2805 [M+H]+ 40 2.186 10321537 0.997 4-O-feruloyl-D-quinic acid (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid CHEBI:18013 ChEBI C17H20O9 VTMFDSJJVNQXLT-KSQYBWRXSA-N COc1cc(ccc1O)C=CC(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O 878 0.798 919 963 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 6.71
O-(3-TERT-BUTYLPHENYL) (6-METHOXYPYRIDIN-2-YL)METHYLCARBAMOTHIOATE MSI2A InSource 1.679 149.0705 [M+H-C10H14S]+ 20 0.871 34644097 0.947 pyributicarb O-(3-tert-butylphenyl) (6-methoxypyridin-2-yl)methylcarbamothioate CHEBI:81736 ChEBI C18H22N2O2S VTRWMTJQBQJKQH-UHFFFAOYSA-N COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C 687 0.717 976 988 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1.32
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE MSI2A InSource 5.461 293.1068 [M+H]+ 20 0.221 141465243 0.977 4-amino-5-hydroxymethyl-2-methylpyrimidine (4-amino-2-methylpyrimidin-5-yl)methanol 4-amino-5-hydroxymethyl-2-methylpyrimidine CHEBI:16892 ChEBI C6H9N3O VUTBELPREDJDDH-UHFFFAOYSA-N Cc1ncc(CO)c(N)n1 414 0.665 946 974 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 4.49
3-(M-TOLUIDINO)PROPIONITRILE MSI2A InSource 2.42 300.1594 [M+H]+ 40 1.881 2947766 0.763 Propanenitrile, 3-[(3-methylphenyl)amino]- 3-(m-toluidino)propionitrile 119683 PubChem C10H12N2 VUUHXRVVDUAGOL-UHFFFAOYSA-N CC1=CC(=CC=C1)NCCC#N 522 0.694 768 838 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aminotoluenes 1.78
CAR(6:0) MSI2A Regular 4.453 260.1854 [M+H]+ 40 0.908 8087975 0.953 L-Hexanoylcarnitine (3R)-3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(6:0) HMDB0000756 HMDB C13H25NO4 VVPRQWTYSNDTEA-LLVKDONJSA-N CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 615 0.773 931 962 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.94
NAGLY 14:1/18:0 MSI2A InSource 1.61 358.2958 [M+H]+ 20 2.438 1341633 0.86 NAGly 14:1/18:0 MDLB:0335767 MS-DIAL LipidBlast C34H63NO5 VVUIJJIGYDOASB-LUAWRHEFNA-N OC(=O)CN%20.CCCCCCCCCC%10CCCCCCCC(=O)%20.CCCC/C=CCCCCCCCC(=O)O%10 655 0.738 830 979 LipidBlast-Pos NA NA NA NA NA 2.35
{2-[4-(2-BUTYL-1-BENZOFURAN-3-CARBONYL)-2,6-DIIODOPHENOXY]ETHYL}(ETHYL)AMINE MSI2A InSource 2.254 617.999 [M+H]+ 20 0.958 16859246 1 N-desethylamiodarone {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine HMDB0060528 HMDB C23H25I2NO3 VXOKDLACQICQFA-UHFFFAOYSA-N CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1 292 0.862 945 950 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl-phenylketones 2.99
15-KETO-PGE1 MSI2A InSource 1.478 368.7205 [M+H]+ 40 3.516 230568 0.681 (13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]heptanoic acid 15-keto-PGE1 HMDB0001320 HMDB C20H32O5 VXPBDCBTMSKCKZ-XQHNHVHJSA-N CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O 587 0.652 729 913 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.56
4-(9H-BETA-CARBOLIN-1-YLMETHYL)-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 3.108 241.1334 [M+H-C6H10O5]+ 40 2.893 1956905 0.829 Methyl 3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 4-(9H-beta-carbolin-1-ylmethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid methyl ester 5316604 PubChem C27H30N2O9 VXUXCAXVQWIEMN-AXAZIGGNSA-N COC(=O)C1=COC(C(C1CC2=NC=CC3=C2NC4=CC=CC=C34)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 723 0.737 836 846 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.32
2-(DIFLUOROMETHOXY)-4-PYRIDONE MSI2A InSource 2.409 180.0653 [M+H]+ 40 1.408 10757270 0.951 2-(Difluoromethoxy)pyridin-4-ol 2-(difluoromethoxy)-4-pyridone 18541698 PubChem C6H5F2NO2 VYLOASWLEVJLKI-UHFFFAOYSA-N C1=CNC(=CC1=O)OC(F)F 685 0.809 972 988 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridines 2.64
SM 28:2;2O/6:0 MSI2A Regular 4.825 701.5614 [M+H]+ 20 0.132 8042399 0.995 SM 28:2;2O/6:0 MDLB:0449877 MS-DIAL LipidBlast C39H77N2O6P VYTHZMRZUJILBQ-MTVRHLAONA-N CCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC 573 0.941 977 993 LipidBlast-Pos NA NA NA NA NA 4.16
3-(4-NITROPHENYL)PROPANOIC ACID MSI2A InSource 2.769 213.0868 [M+H]+ 20 1.831 4240405 0.73 3-(p-nitrophenyl)propanoic acid 3-(4-nitrophenyl)propanoic acid CHEBI:90321 ChEBI C9H9NO4 VZOPVJNBOQOLPN-UHFFFAOYSA-N C(=O)(O)CCC1=CC=C(C=C1)[N+]([O-])=O 261 0.658 665 885 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.31
N-[2-[[OXO(PYRIDIN-4-YL)METHYL]AMINO]ETHYL]-4-PYRIDINECARBOXAMIDE MSI2A InSource 5.822 123.0834 [M+H]+ 40 2.777 366657 0.539 N-[2-(Pyridine-4-carbonylamino)ethyl]pyridine-4-carboxamide N-[2-[[oxo(pyridin-4-yl)methyl]amino]ethyl]-4-pyridinecarboxamide 243375 PubChem C14H14N4O2 VZUZYYMFEBYFMP-UHFFFAOYSA-N C1=CN=CC=C1C(=O)NCCNC(=O)C2=CC=NC=C2 694 0.712 833 886 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxamides 4.84
N-[[1-(2-METHOXYPHENYL)INDAZOL-5-YL]METHYL]-2-PROPYL-VALERAMIDE MSI2A InSource 1.686 281.0919 [M+H-C8H17NO]+ 40 3.132 12631577 0.935 N-[[1-(2-Methoxyphenyl)-1H-indazol-5-yl]methyl]-2-propylpentanamide N-[[1-(2-methoxyphenyl)indazol-5-yl]methyl]-2-propyl-valeramide 44250034 PubChem C23H29N3O2 WATNXVHKRRTUFK-UHFFFAOYSA-N CCCC(CCC)C(=O)NCC1=CC2=C(C=C1)N(N=C2)C3=CC=CC=C3OC 572 0.666 750 809 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 1.59
PC O-34:2 MSI2A Regular 3.556 744.5897 [M+H]+ 20 0.696 25114433 0.963 PC O-34:2 MDLB:0378905 MS-DIAL LipidBlast C42H82NO7P WBAZRZTVRJLENP-LTXDKZCQNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=C/CC=C/CCCCCCC 561 0.818 957 990 LipidBlast-Pos 3.82
N-[1-(6-KETO-4-METHOXY-PYRAN-2-YL)-2-METHYL-PROPYL]ACETAMIDE MSI2A Regular 1.627 240.1228 [M+H]+ 40 3.985 1712032 0.839 N-[1-(4-Methoxy-6-oxopyran-2-yl)-2-methylpropyl]acetamide N-[1-(6-keto-4-methoxy-pyran-2-yl)-2-methyl-propyl]acetamide 51136278 PubChem C12H17NO4 WCMUUYZSUQJWRX-UHFFFAOYSA-N CC(C)C(C1=CC(=CC(=O)O1)OC)NC(=O)C 491 0.699 607 810 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 1.51
ACETIC ACID [(1S,4S,4AR,8AS)-4-[(3S)-3-HYDROXY-3-METHYLPENT-4-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-2,4,5,6,7,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL] ESTER MSI2A InSource 1.047 247.1724 [M+H-C2H4O2]+ 40 2.955 540355 0.958 6-Acetyllarixol acetic acid [(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethyl-3-methylene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] ester 11957828 PubChem C22H36O3 WCNCDVQMEQJFGH-TZWCSUAMSA-N CC(=O)O[C@H]1CC(=C)[C@@H]([C@@]2([C@@H]1C(CCC2)(C)C)C)CC[C@@](C)(C=C)O 539 0.694 671 895 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.38
N-(4-PROPOXYPHENYL)ACETAMIDE MSI2A Regular 1.258 152.0705 [M+H-C3H6]+ 40 1.781 250677 0.985 N-(4-Propoxyphenyl)acetamide N-(4-propoxyphenyl)acetamide 88510 PubChem C11H15NO2 WDRXFPOGKSGHFM-UHFFFAOYSA-N CCCOC1=CC=C(C=C1)NC(=O)C 347 0.67 656 875 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.68
ACEXAMIC ACID MSI2A InSource 1.641 227.1753 [M+H-C2H4O2]+ 40 2.955 1354296 0.862 acexamic acid CHEBI:134808 ChEBI C8H15NO3 WDSCBUNMANHPFH-UHFFFAOYSA-N C(CC(O)=O)CCCNC(C)=O 773 0.877 823 966 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.03
MG(18:2) MSI2A InSource 1.828 534.3575 [M+H]+ 20 2.431 3607183 0.98 MG(18:2(9Z,12Z)/0:0/0:0)[rac] 1-(9Z,12Z-octadecadienoyl)-rac-glycerol MG(18:2) LMGL01010006 LipidMaps C21H38O4 WECGLUPZRHILCT-HZJYTTRNSA-N OCC(COC(=O)CCCCCCC/C=CC/C=CCCCCC)(O)[H] 875 0.738 907 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.09
[6-(2-FURYL)-3-PYRIDYL]METHYLAMINE MSI2A InSource 4.378 132.0805 [M+H]+ 40 2.678 1600253 0.93 1-[6-(Furan-2-yl)pyridin-3-yl]methanamine [6-(2-furyl)-3-pyridyl]methylamine 20609869 PubChem C10H10N2O WEPDEUMTQHBFOQ-UHFFFAOYSA-N C1=COC(=C1)C2=NC=C(C=C2)CN 892 0.834 919 941 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 5
(2S)-1-[(2S)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2A InSource 5.416 376.2232 [M+H]+ 40 2.194 1692186 0.923 Phenylalanylproline (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid HMDB0011177 HMDB C14H18N2O3 WEQJQNWXCSUVMA-RYUDHWBXSA-N N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O 798 0.699 862 965 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 5.06
PALMITOLEOYL-EA MSI2A InSource 1.008 298.2735 [M+H]+ 20 2.107 2255559 0.941 Palmitoleoyl Ethanolamide (9Z)-N-(2-hydroxyethyl)hexadec-9-enamide Palmitoleoyl-EA HMDB0013648 HMDB C18H35NO2 WFRLANWAASSSFV-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCC(=O)NCCO 677 0.678 825 880 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.77
6,7-DIHYDRO-5H-ISOQUINOLIN-8-ONE MSI2A Regular 2.633 130.0647 [M+H-H2O]+ 40 1.605 2498042 0.542 6,7-Dihydro-5H-isoquinolin-8-one 6,7-dihydro-5H-isoquinolin-8-one 11105511 PubChem C9H9NO WFZAOWUFFCIBNP-UHFFFAOYSA-N C1CC2=C(C=NC=C2)C(=O)C1 915 0.833 967 972 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 2.31
4-(ACETOACETYLAMINO)BENZOIC ACID ETHYL ESTER MSI2A InSource 1.985 249.1233 [M+H-H2O]+ 20 0.575 3325647 0.914 Ethyl 4-(3-oxobutanamido)benzoate 4-(acetoacetylamino)benzoic acid ethyl ester 285611 PubChem C13H15NO4 WGVWLSNSCLVHLC-UHFFFAOYSA-N CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)C 297 0.689 928 989 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 1.76
(Z,2E,4E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENTA-2,4-DIENIMIDIC ACID MSI2A Regular 0.967 201.0545 [M+H-C4H11N]+ 40 1.134 7722672 0.98 (E,E)-Piperlonguminine (Z,2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienimidic acid HMDB0030187 HMDB C16H19NO3 WHAAPCGHVWVUEX-GGWOSOGESA-N CC(C)CN=C(/O)C=CC=CC1=CC2=C(OCO2)C=C1 618 0.713 876 890 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 1.44
3-(1-METHYL-2-PIPERIDYL)PYRIDINE MSI2A InSource 2.698 162.0759 [M+H-C3H7N]+ 40 3.047 678529 0.57 3-(1-methylpiperidin-2-yl)pyridine 3-(1-methyl-2-piperidyl)pyridine 29758 PubChem C11H16N2 WHAIHNKQZOMXJJ-UHFFFAOYSA-N CN1CCCCC1C2=CN=CC=C2 538 0.729 643 876 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 3
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID MSI2A Regular 1.915 146.0598 [M+H-CH2O2]+ 40 2.875 302669 0.846 Fumaranilic acid (E)-4-anilino-4-keto-but-2-enoic acid 668160 PubChem C10H9NO3 WHZLCOICKHIPRL-VOTSOKGWSA-N C1=CC=C(C=C1)NC(=O)/C=C/C(=O)O 811 0.822 893 937 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 2.37
N-BUTYL OLEATE MSI2A InSource 0.846 597.5456 [M+H]+ 20 2.645 21282285 0.987 N-butyl Oleate butyl (9Z)-octadec-9-enoate N-Butyl Oleate HMDB0062659 HMDB C22H42O2 WIBFFTLQMKKBLZ-SEYXRHQNSA-N [H]C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCCC 811 0.755 855 858 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.42
2-(3-PYRIDYL)-1-AZABICYCLO[3.2.2]NONANE MSI2A InSource 2.5 278.2114 [M+H-CH3N]+ 40 2.098 6279221 0.938 2-(Pyridin-3-YL)-1-azabicyclo[3.2.2]nonane 2-(3-pyridyl)-1-azabicyclo[3.2.2]nonane 10130417 PubChem C13H18N2 WIEWCOLOPGXZDJ-UHFFFAOYSA-N C1CC(N2CCC1CC2)C3=CN=CC=C3 795 0.732 823 845 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepanes Azepanes 2.92
N-(2-KETOTETRAHYDROFURAN-3-YL)LAURAMIDE MSI2A InSource 1.988 198.087 [M+H-H2O]+ 40 3.358 137710 0.82 N-Dodecanoyl-DL-homoserine lactone N-(2-ketotetrahydrofuran-3-yl)lauramide 11565426 PubChem C16H29NO3 WILLZMOKUUPJSL-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NC1CCOC1=O 300 0.678 551 811 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 2.09
BISABOLOL OXIDE A MSI2A InSource 0.946 370.355 [M+H-H2O]+ 40 3.338 306058 0.614 Bisabolol oxide A CHEBI:80719 ChEBI C15H26O2 WJHRAVIQWFQMKF-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1 698 0.672 743 946 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxanes NA Oxanes 0.99
PC 15:0_21:1 MSI2A Regular 3.658 788.6164 [M+H]+ 20 0.588 767639 1 PC 15:0_21:1 MDLB:0346776 MS-DIAL LipidBlast C44H86NO8P WJIFTDXYUZDQLU-DQRAZIAONA-N CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=C/CCCCCCCCC 389 0.746 903 913 LipidBlast-Pos 3.96
2-[1-[(3-OXO-2-AZASPIRO[4.5]DECAN-2-YL)METHYL]CYCLOHEXYL]ACETIC ACID MSI2A InSource 2.205 256.1905 [M+H]+ 40 2.273 83666297 0.953 (1-(3-Oxo-2-aza-spiro(4.5)dec-2-ylmethyl)-cyclohexyl)-acetic acid 2-[1-[(3-oxo-2-azaspiro[4.5]decan-2-yl)methyl]cyclohexyl]acetic acid 29980616 PubChem C18H29NO3 WJUZRUVUDOFJAK-UHFFFAOYSA-N C1CCC2(CC1)CC(=O)N(C2)CC3(CCCCC3)CC(=O)O 900 0.809 930 960 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives NA Azaspirodecane derivatives 1.97
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-17-[(1R)-4-HYDROXY-1-METHYL-BUTYL]-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 1.261 784.6088 [2M+H]+ 20 1.012 5381109 0.99 3-Ketopetromyzonol (5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(1R)-4-hydroxy-1-methyl-butyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 29982614 PubChem C24H40O4 WKLORKLFLMTHHY-RTYFXBAISA-N C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)O)C 752 0.715 888 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 1.63
L-ISOLEUCYL-L-ASPARTIC ACID MSI2A Regular 10.337 247.1283 [M+H]+ 20 0.167 8237598 0.978 Ile-Asp L-isoleucyl-L-aspartic acid CHEBI:141439 ChEBI C10H18N2O5 WKXVAXOSIPTXEC-HAFWLYHUSA-N N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@@H](C)CC 553 0.698 965 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.26
[5-CHLORO-2-(4-CHLOROPHENOXY)PHENYL]AMINE MSI2A InSource 1.193 142.0052 [M+H-C6H5Cl]+ 40 2.325 548328 0.571 5-Chloro-2-(4-chlorophenoxy)aniline [5-chloro-2-(4-chlorophenoxy)phenyl]amine 67135 PubChem C12H9Cl2NO WLJSUJOESWTGEX-UHFFFAOYSA-N C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)N)Cl 858 0.802 918 986 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.81
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACID MSI2A InSource 6.113 279.1699 [M+H]+ 20 0.95 34372520 0.969 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-phenylpropanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-phenyl-propanoic acid 92148279 PubChem C15H22N2O3 WMDZARSFSMZOQO-WCFLWFBJSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N 620 0.905 961 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.98
BENZYL-DIMETHYL-MYRISTYL-AMMONIUM MSI2A Regular 1.634 332.3313 [Cat]+ 40 0.328 20913907 0.975 Benzyldimethyltetradecylammonium benzyl-dimethyl-myristyl-ammonium 8756 PubChem [C23H42N]+ WNBGYVXHFTYOBY-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 579 0.66 970 998 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.31
6-MALEIMIDOHEXANOIC ACID MSI2A Regular 2.969 194.0809 [M+H-H2O]+ 40 3.669 4206901 0.68 6-Maleimidocaproic acid 6-maleimidohexanoic acid 573683 PubChem C10H13NO4 WOJKKJKETHYEAC-UHFFFAOYSA-N C1=CC(=O)N(C1=O)CCCCCC(=O)O 523 0.708 654 781 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.54
N-(4-ACETYLPHENYL)-2-CYANO-ACETAMIDE MSI2A InSource 2.617 226.1339 [M+H]+ 40 2.743 827964 0.827 N-(4-Acetylphenyl)-2-cyanoacetamide N-(4-acetylphenyl)-2-cyano-acetamide 4227006 PubChem C11H10N2O2 WPFBRJWFVGBZJI-UHFFFAOYSA-N CC(=O)C1=CC=C(C=C1)NC(=O)CC#N 767 0.726 830 893 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 2.44
2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOL MSI2A InSource 0.965 380.3375 [M+H]+ 20 2.626 474580 0.972 Tetraethylene glycol monododecyl ether 2-[2-[2-(2-lauryloxyethoxy)ethoxy]ethoxy]ethanol 78933 PubChem C20H42O5 WPMWEFXCIYCJSA-UHFFFAOYSA-N CCCCCCCCCCCCOCCOCCOCCOCCO 640 0.707 745 903 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 1.41
6-AMYL-4-HYDROXY-TETRAHYDROPYRAN-2-ONE MSI2A InSource 1.029 151.0964 [M+H-2H2O]+ 20 2.47 464886 0.685 2H-Pyran-2-one, tetrahydro-4-hydroxy-6-pentyl- 6-amyl-4-hydroxy-tetrahydropyran-2-one 538589 PubChem C10H18O3 WPOYJLMQCBFDQM-UHFFFAOYSA-N CCCCCC1CC(CC(=O)O1)O 776 0.878 821 912 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 1.63
PIPENZOLATE MSI2A Regular 2.923 144.1378 [Cat-C14H10O2]+ 20 1.611 958044 0.854 Pipenzolate CHEBI:95178 ChEBI C22H28NO3 WPUKUEMZZRVAKZ-UHFFFAOYSA-N CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C 390 0.816 801 844 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 2.99
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE MSI2A InSource 6.659 152.0563 [M+H-C9H17NO4]+ 80 1.956 7781117 0.965 Valganciclovir 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate HMDB0015548 HMDB C14H22N6O5 WPVFJKSGQUFQAP-GKAPJAKFSA-N CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O 947 0.868 962 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 6.13
6-CHLOROTETRALIN-1-ONE MSI2A InSource 1.075 156.0808 [M+H-H2O]+ 80 2.616 160385 0.974 6-Chloro-1-tetralone 6-chlorotetralin-1-one 12291149 PubChem C10H9ClO WQKHERPPDYPMNX-UHFFFAOYSA-N C1CC2=C(C=CC(=C2)Cl)C(=O)C1 630 0.719 807 952 NIST20 HighRes MSMS Organic compounds Benzenoids Tetralins Tetralins 1.48
5-GLUTAMYL-ALANINE MSI2A InSource 13.178 219.0974 [M+H]+ 20 2.558 653582 0.843 gamma-Glutamylalanine (2S)-2-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid 5-Glutamyl-alanine HMDB0006248 HMDB C8H14N2O5 WQXXXVRAFAKQJM-WHFBIAKZSA-N C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O 765 0.742 834 990 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 14.01
10-NITROOLEIC ACID MSI2A InSource 1.253 240.1594 [M+H-H2O]+ 40 3.165 553652 0.687 (9E)-10-nitrooctadecenoic Acid (9E)-10-nitrooctadec-9-enoic acid 10-Nitrooleic acid HMDB0062737 HMDB C18H33NO4 WRADPCFZZWXOTI-BMRADRMJSA-N [H]C(CCCCCCCC(O)=O)=C(CCCCCCCC)N(=O)=O 602 0.689 677 848 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 2.05
2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 8.351 182.0812 [M+H]+ 20 1.471 3659272 0.769 o-Tyrosine 2-amino-3-(2-hydroxyphenyl)propanoic acid HMDB0006050 HMDB C9H11NO3 WRFPVMFCRNYQNR-UHFFFAOYSA-N NC(CC1=CC=CC=C1O)C(O)=O 848 0.906 945 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 9.14
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4AR,6AR,6BS,8R,8AS,14AR,14BS)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4,8A-DIMETHYLOL-1,2,3,4A,5,6,7,8,9,10,12,14A-DODECAHYDROPICEN-3-YL]OXY]-3,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-4-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 3.618 498.416 [M+H-H2O]+ 40 3.054 329604 0.662 Saikosaponin B2 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol 21637642 PubChem C42H68O13 WRYJYFCCMSVEPQ-ORAXXRKOSA-N C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O 665 0.71 797 875 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 3.97
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID MSI2A InSource 2.958 190.1069 [M+H]+ 20 1.971 4842192 0.904 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID 4-[(cyclohexylcarbamoyl)amino]butanoic acid DB08257 DrugBank C11H20N2O3 WSVFRGGLURJIMG-UHFFFAOYSA-N OC(=O)CCCNC(=O)NC1CCCCC1 522 0.719 840 966 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 3.06
5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACID MSI2A Regular 0.982 301.2161 [M+H-CH6O2]+ 40 3.282 64659253 0.93 5-(5-Methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid 5-(5-carbomethoxy-5,8a-dimethyl-2-methylene-decalin-1-yl)-3-methyl-valeric acid 13250758 PubChem C21H34O4 WTDIRAZPDUAJEB-UHFFFAOYSA-N CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC(=O)O 955 0.898 962 978 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.32
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.639 760.5857 [M+H]+ 40 1.389 150205762 0.975 PC(16:0/18:1(9Z)) (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007972 HMDB C42H82NO8P WTJKGGKOPKCXLL-VYOBOKEXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 856 0.792 937 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
(Z)-7-[(1R,2R,3R)-2-[(E,3S,7S)-3,7-DIHYDROXYOCT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID MSI2A InSource 1.765 443.3008 [M+H-H2O]+ 20 4.594 3949393 0.918 (Z)-7-[(1R,2R,3R)-2-[(E,3S,7S)-3,7-bis(oxidanyl)oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]hept-5-enoic acid (Z)-7-[(1R,2R,3R)-2-[(E,3S,7S)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-keto-cyclopentyl]hept-5-enoic acid 131880698 PubChem C20H32O6 WTJYDBMHYPQFNJ-AABZDHBYSA-N C[C@@H](CCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=CCCCC(=O)O)O)O)O 526 0.673 582 763 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 2.41
TRIS(2-BUTOXYETHYL) PHOSPHATE MSI2A InSource 0.913 399.2505 [M+H]+ 20 1.588 1171234 0.946 tris(2-butoxyethyl) phosphate tris(2-butoxyethyl) phosphate CHEBI:35038 ChEBI C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 962 0.837 974 983 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 1.76
(1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE MSI2A InSource 2.53 240.0864 [M+H-C9H10O3]+ 40 3.445 350588 0.731 Anisodamine (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate DB11785 DrugBank C17H23NO4 WTQYWNWRJNXDEG-RBZJEDDUSA-N CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 574 0.651 681 816 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 3.24
METHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 0.856 595.5301 [M+H]+ 20 3.623 10721295 0.975 Methyl linoleate methyl (9Z,12Z)-octadeca-9,12-dienoate HMDB0034381 HMDB C19H34O2 WTTJVINHCBCLGX-NQLNTKRDSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OC 743 0.724 805 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.2
L-ALANYL-L-TRYPTOPHAN MSI2A InSource 9.003 276.1345 [M+H]+ 20 1.744 2056218 0.767 Ala-Trp L-alanyl-L-tryptophan CHEBI:73808 ChEBI C14H17N3O3 WUGMRIBZSVSJNP-UFBFGSQYSA-N C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 817 0.829 900 932 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.18
2-(METHYLAMINO)BENZOIC ACID MSI2A Regular 1.44 152.0704 [M+H]+ 20 0.779 4496239 0.942 2-(Methylamino)benzoic acid 2-(methylamino)benzoic acid 2-(Methylamino)benzoic acid HMDB0032609 HMDB C8H9NO2 WVMBPWMAQDVZCM-UHFFFAOYSA-N CNC1=CC=CC=C1C(O)=O 530 0.896 931 937 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids 1.91
(Z)-2-METHYLBUT-2-ENOIC ACID [(1AR,2S,2AS,5R,5AS,6S,7AS)-2-ACETOXY-5-HYDROXY-5-ISOPROPYL-2A,7A-DIMETHYL-2,3,4,5A,6,7-HEXAHYDRO-1AH-AZULENO[6,7-B]OXIREN-6-YL] ESTER MSI2A InSource 1.123 229.1433 [M+Na]+ 40 3.147 293220 0.785 [(1Ar,2S,2aS,5R,5aS,6S,7aS)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [(1aR,2S,2aS,5R,5aS,6S,7aS)-2-acetoxy-5-hydroxy-5-isopropyl-2a,7a-dimethyl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] ester 11876148 PubChem C22H34O6 WVPPLOSRTXOZAP-DFXOCPFWSA-N C/C=C(/C)C(=O)O[C@H]1C[C@]2([C@H](O2)[C@H]([C@@]3([C@@H]1[C@@](CC3)(C(C)C)O)C)OC(=O)C)C 776 0.766 814 946 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.26
4,5,7-TRIMETHYL-1,4,6,7-TETRAHYDROPYRROLO[3,2-C]PYRIDINE MSI2A InSource 2.395 194.1539 [M+H-C2H5N]+ 40 1.53 14363909 0.96 4,5,7-Trimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine 4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine 2729783 PubChem C10H16N2 WVTOBSCFCZZSOE-UHFFFAOYSA-N CC1CN(C(C2=C1NC=C2)C)C 751 0.731 831 855 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolopyridines Pyrrolopyridines 3.08
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID MSI2A InSource 4.006 450.3181 [M+H-H2O]+ 20 1.313 535235324 0.971 2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acid CHEBI:91852 ChEBI C26H43NO5 WVULKSPCQVQLCU-UHFFFAOYSA-N CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 614 0.747 927 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 3.63
(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-TRIMETHYL-6-OXA-5,7-DIAZAPENTACYCLO[11.7.0.02,10.04,8.014,18]EICOSA-4,7-DIENE-16,17-DIOL MSI2A InSource 2.171 210.1273 [M+H-3H2O]+ 80 3.443 11039938 0.857 16beta-Hydroxyfurazabol (1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-diene-16,17-diol 15706090 PubChem C20H30N2O3 WWOPKCRAWYWZPG-UFMRLNGZSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=NON=C5C4)C 803 0.804 840 852 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrane steroids 1.8
SPHINGOSINE MSI2A InSource 4.407 256.1905 [M+H-2H2O]+ 80 3.268 68029630 0.963 Sphingosine Sphing-4-enine Sphingosine LMSP01010001 LipidMaps C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N OC[C@@]([C@@](/C=C/CCCCCCCCCCCCC)(O)[H])(N)[H] 837 0.853 873 930 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 3.64
1-(4-NITROPHENYL)AZEPANE MSI2A InSource 2.459 266.1245 [M+H-OH]+ 40 3.735 4302938 0.512 1H-Azepine, hexahydro-1-(4-nitrophenyl)- 1-(4-nitrophenyl)azepane 83639 PubChem C12H16N2O2 WXAAQKMTSQDMII-UHFFFAOYSA-N C1CCCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-] 432 0.702 552 850 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 1.58
2-(ACETYLAMMONIO)-4-METHYL-VALERATE MSI2A InSource 7.012 174.1119 [M+H]+ 20 1.566 576401 0.935 AC1NQZOF 2-(acetylammonio)-4-methyl-valerate 5231552 PubChem C8H15NO3 WXNXCEHXYPACJF-UHFFFAOYSA-N CC(C)CC(C(=O)[O-])[NH2+]C(=O)C 254 0.761 744 862 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 7.95
1-(3,4-DIMETHOXYPHENYL)-2-(ETHYLAMINO)PENTAN-1-ONE MSI2A InSource 3.825 190.0857 [M+H-H2O]+ 80 3.587 3269869 0.891 DL-4662 1-(3,4-dimethoxyphenyl)-2-(ethylamino)pentan-1-one 102144588 PubChem C15H23NO3 WZVCLFAACAERMB-UHFFFAOYSA-N CCCC(C(=O)C1=CC(=C(C=C1)OC)OC)NCC 760 0.803 816 851 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.5
(1R,6S)-4,4,7,7-TETRAMETHYL-3-OXABICYCLO[4.1.0]HEPTAN-2-ONE MSI2A InSource 1.411 215.1642 [M+H]+ 20 1.997 2926604 0.958 (1S,6R)-3,3,7,7-Tetramethyl-4-oxabicyclo[4.1.0]heptan-5-one (1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one 2724747 PubChem C10H16O2 XAKBEOUVVTWXNF-BQBZGAKWSA-N CC1(C[C@H]2[C@H](C2(C)C)C(=O)O1)C 505 0.66 805 900 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones NA Lactones 1.31
10-AMINO-DECANOIC ACID MSI2A Regular 4.971 188.164 [M+H]+ 20 0.673 32727134 0.96 10-amino-decanoic acid LMFA01100002 LipidMaps C10H21NO2 XAUQWYHSQICPAZ-UHFFFAOYSA-N C(O)(=O)CCCCCCCCCN 439 0.805 846 989 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 5.49
2-METHYL-3-PROPYLPYRAZINE MSI2A InSource 1.93 193.1698 [M+H]+ 40 3.102 4979991 0.924 2-Methyl-3-propylpyrazine 2-methyl-3-propylpyrazine HMDB0041252 HMDB C8H12N2 XAWKNALRUSOTOY-UHFFFAOYSA-N CCCC1=C(C)N=CC=N1 695 0.66 744 853 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 2.08
N-(4-ACETAMIDOPHENYL)-2-ETHOXY-ACETAMIDE MSI2A InSource 3.627 209.1283 [M+H]+ 40 2.822 9061268 0.928 N-(4-Acetamidophenyl)-2-ethoxyacetamide N-(4-acetamidophenyl)-2-ethoxy-acetamide 1729134 PubChem C12H16N2O3 XBYYRSFPNXOSEO-UHFFFAOYSA-N CCOCC(=O)NC1=CC=C(C=C1)NC(=O)C 659 0.708 762 825 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2.9
3-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-PROPAN-1-ONE MSI2A InSource 0.917 344.222 [M+H]+ 40 2.689 3326852 0.546 3-(1,3-Benzodioxol-5-yl)-1-piperidin-1-ylpropan-1-one 3-(1,3-benzodioxol-5-yl)-1-piperidino-propan-1-one 9965088 PubChem C15H19NO3 XCBIVSYMPNVWRX-UHFFFAOYSA-N C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3 775 0.705 833 969 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 1.26
(2R,3R,4S,5S,6R)-2-[(3-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 4.566 330.2276 [M+H-H2O]+ 40 2.337 16270352 0.953 (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)methoxy]-6-methylol-tetrahydropyran-3,4,5-triol 129008985 PubChem C16H28O7 XCDBIENWUFNOHL-ZSABPLCXSA-N CC1=C(C(CCC1O)(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 704 0.732 754 796 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 4.07
3-METHYLDIOXYINDOLE MSI2A Regular 1.482 146.0596 [M+H-H2O]+ 80 2.397 6221131 0.986 3-Methyldioxyindole 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 3-Methyldioxyindole HMDB0004186 HMDB C9H9NO2 XCHBYBKNFIOSBB-UHFFFAOYSA-N CC1(O)C(=O)NC2=CC=CC=C12 761 0.768 830 849 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 1.9
[4-AMINO-6-[(3,5-DIMETHYLPIPERIDINO)METHYL]-S-TRIAZIN-2-YL]-DIMETHYL-AMINE MSI2A InSource 3.816 200.1279 [M+H-C5H9N5]+ 40 2.273 2534282 0.675 6-[(3,5-Dimethylpiperidin-1-yl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine [4-amino-6-[(3,5-dimethylpiperidino)methyl]-s-triazin-2-yl]-dimethyl-amine 17478904 PubChem C13H24N6 XCUJQKCZUHQRMB-UHFFFAOYSA-N CC1CC(CN(C1)CC2=NC(=NC(=N2)N(C)C)N)C 390 0.689 686 965 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Triazines Aminotriazines 1,3,5-triazine-2,4-diamines 3.97
3-OXIDANYL-N-[(3S)-2-OXIDANYLIDENEOXOLAN-3-YL]OCTANAMIDE MSI2A InSource 2.58 164.1432 [M+H-2H2O]+ 40 3.188 1385927 0.936 3-Hydroxy-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-octanamide 3-oxidanyl-N-[(3S)-2-oxidanylideneoxolan-3-yl]octanamide 66769741 PubChem C12H21NO4 XCZVBYOXRSFQBH-AXDSSHIGSA-N CCCCCC(CC(=O)N[C@H]1CCOC1=O)O 842 0.8 858 888 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 2.08
7-AMINOENANTHIC ACID MSI2A Regular 6.528 128.1067 [M+H-H2O]+ 40 2.45 3733129 0.787 7-Aminoheptanoic acid 7-aminoenanthic acid 13580 PubChem C7H15NO2 XDOLZJYETYVRKV-UHFFFAOYSA-N C(CCCN)CCC(=O)O 710 0.765 742 753 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.63
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID ISOPROPYL ESTER MSI2A InSource 0.849 612.5565 [M+H]+ 20 3.334 15582453 0.931 Isopropyl linoleate (9Z,12Z)-octadeca-9,12-dienoic acid isopropyl ester 5352860 PubChem C21H38O2 XEIOPEQGDSYOIH-MURFETPASA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OC(C)C 679 0.665 752 973 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.21
5-(4-ACETOXY-3-HYDROXY-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID MSI2A InSource 1.28 321.2419 [M+H-C2H4O2]+ 20 4.11 3204200 0.654 5-(4-Acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid 5-(4-acetoxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methyl-valeric acid 56776285 PubChem C22H36O5 XFCLFWWTDWKJAH-UHFFFAOYSA-N CC1=C(C2(CCCC(C2C(C1O)OC(=O)C)(C)C)C)CCC(C)CC(=O)O 605 0.656 661 872 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.85
6-ETHOXY-2-(ETHYLTHIO)-1H-BENZIMIDAZOLE MSI2A InSource 1.9 316.0751 [M+H]+ 40 3.042 15624535 0.903 5-Ethoxy-2-ethylmercaptobenzimidazole 6-ethoxy-2-(ethylthio)-1H-benzimidazole 129250 PubChem C11H14N2OS XFLUTXZJXVSDEZ-UHFFFAOYSA-N CCOC1=CC2=C(C=C1)N=C(N2)SCC 598 0.664 680 756 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.6
2-[4-[4-(4-BENZHYDRYLOXYPIPERIDIN-1-IUM-1-YL)BUTANOYL]PHENYL]-2-METHYL-PROPIONATE MSI2A InSource 3.191 500.2805 [M+H-C18H21NO]+ 40 2.122 40869306 0.997 2-[4-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butanoyl]phenyl]-2-methyl-propanoate 2-[4-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butanoyl]phenyl]-2-methyl-propionate 40479695 PubChem C32H37NO4 XGHOVGYJHWQGCC-UHFFFAOYSA-N CC(C)(C1=CC=C(C=C1)C(=O)CCC[NH+]2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)[O-] 950 0.907 967 977 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 2.82
(3S,8R,9S,10R,13S,14S,17R)-10,13-DIMETHYL-17-[(1S)-1-OXIDANYLETHYL]-1,2,3,4,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A Regular 0.996 159.1168 [M+H-C9H20O3]+ 40 2.567 2465930 1 delta 5-Pregnenetriol (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-oxidanylethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol 150863 PubChem C21H34O3 XGUQCUDPXSTKLI-PUOFRWEFSA-N C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O 927 0.869 944 961 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.47
(6E)-HEPTADECA-6,16-DIENE-1,2,4-TRIOL MSI2A InSource 0.902 398.3268 [M+H-2H2O]+ 40 2.912 16409819 0.71 (6E)-Heptadeca-6,16-diene-1,2,4-triol (6E)-heptadeca-6,16-diene-1,2,4-triol 71694451 PubChem C17H32O3 XGZOTDFONIAWEC-VAWYXSNFSA-N C=CCCCCCCCC/C=C/CC(CC(CO)O)O 725 0.731 776 925 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 1.1
BEHENOYL-EA MSI2A InSource 0.967 384.3839 [M+H]+ 20 1.457 2932688 0.99 Behenoyl-EA N-(Docosanoyl)-ethanolamine Behenoyl-EA LMFA08040052 LipidMaps C24H49NO2 XHFWUECSNJWBJU-UHFFFAOYSA-N C(CCCCCCCC)CCCCCCCCCCCCC(NCCO)=O 789 0.889 860 895 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 1.8
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER MSI2A InSource 3.131 228.1592 [M+H-C2H6O]+ 40 3.075 3905112 0.513 Ethyl 3-(piperidin-4-yl)propanoate 3-(4-piperidyl)propionic acid ethyl ester 10012639 PubChem C10H19NO2 XHMFMSVBWJZLBF-UHFFFAOYSA-N CCOC(=O)CCC1CCNCC1 750 0.8 798 883 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 4.05
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID MSI2A InSource 3.383 353.3529 [M+H]+ 40 1.379 5523578 0.964 PE-NMe2(18:1(9Z)/18:1(9Z)) [(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid HMDB0010564 HMDB C43H82NO8P XHPZRQBHFOVLEJ-UNUIOPIBSA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 647 0.764 859 898 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Dimethylphosphatidylethanolamines 4.04
1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDE MSI2A InSource 4.832 178.1225 [M+H]+ 40 1.023 801704 0.9 1-Benzyl-5-oxopyrrolidine-3-carbohydrazide 1-benzyl-5-keto-pyrrolidine-3-carbohydrazide 2764126 PubChem C12H15N3O2 XHZSIPQGQQCXRH-UHFFFAOYSA-N C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NN 270 0.681 919 997 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidine carboxylic acids and derivatives Pyrrolidinecarboxamides 4.22
(2S,3S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLPENTANOIC ACID MSI2A InSource 12.166 517.2982 [M+H]+ 40 1.38 3240847 0.981 Glutaminylisoleucine (2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoic acid HMDB0028800 HMDB C11H21N3O4 XITLYYAIPBBHPX-ZKWXMUAHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O 525 0.673 718 922 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.62
NIPECOTIC ACID ETHYL ESTER MSI2A InSource 3.866 130.1588 [M+H-C2H6O]+ 40 2.738 857173 0.884 Ethyl piperidine-3-carboxylate nipecotic acid ethyl ester 98969 PubChem C8H15NO2 XIWBSOUNZWSFKU-UHFFFAOYSA-N CCOC(=O)C1CCCNC1 487 0.709 784 987 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 4.27
4,6-CHOLESTADIENONE MSI2A Regular 0.902 383.3316 [M+H]+ 40 3.47 4448591 0.99 Cholesta-4,6-dien-3-one (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-6,8-dien-5-one 4,6-cholestadienone HMDB0002394 HMDB C27H42O XIWMRKFKSRYSIJ-GYKMGIIDSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C 952 0.902 954 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.29
PIPERIDINE-3-CARBOXYLIC ACID MSI2A InSource 7.956 130.1588 [M+H-H2O]+ 40 2.245 823606 0.571 nipecotic acid piperidine-3-carboxylic acid CHEBI:116931 ChEBI C6H11NO2 XJLSEXAGTJCILF-UHFFFAOYSA-N OC(=O)C1CCCNC1 656 0.784 936 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 7.78
N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-8-METHYLNONANAMIDE MSI2A InSource 2.335 129.0099 [M+H-C10H21NO]+ 40 1.708 1946508 0.944 Dihydrocapsaicin N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide HMDB0038457 HMDB C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 347 0.844 845 867 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.7
(3R)-3-(3-HYDROXYHEXADECANOYLOXY)-4-(TRIMETHYLAMMONIO)BUTYRATE MSI2A InSource 3.42 314.2328 [M+H]+ 40 0.885 34440632 0.989 3-Hydroxyhexadecanoylcarnitine inner salt (3R)-3-(3-hydroxyhexadecanoyloxy)-4-(trimethylammonio)butyrate 126456228 PubChem C23H45NO5 XKAZIAFZAQAHHG-BPGUCPLFSA-N CCCCCCCCCCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O 513 0.677 917 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.49
3-[[(2S)-AZETIDIN-2-YL]METHOXY]PYRIDINE MSI2A InSource 5.3 166.0861 [M+H-NH3]+ 80 2.851 12650515 0.98 (S)-3-(Azetidin-2-ylmethoxy)pyridine 3-[[(2S)-azetidin-2-yl]methoxy]pyridine 5310969 PubChem C9H12N2O XKFMBGWHHBCWCD-QMMMGPOBSA-N C1CN[C@@H]1COC2=CN=CC=C2 815 0.688 784 805 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Alkyl aryl ethers 4.8
(~{Z},12~{R})-12-HYDROXYOCTADEC-9-ENOIC ACID METHYL ESTER MSI2A InSource 0.951 228.1956 [M+H-H2O]+ 20 3.236 2858370 1 Methyl ricinoleate (~{Z},12~{R})-12-hydroxyoctadec-9-enoic acid methyl ester 5354133 PubChem C19H36O3 XKGDWZQXVZSXAO-ADYSOMBNSA-N CCCCCC[C@H](C/C=CCCCCCCCC(=O)OC)O 775 0.793 828 863 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.16
4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ALLYL ESTER MSI2A Regular 4.552 168.1016 [M+H-NH3]+ 40 2.968 7243475 0.895 4-Amino-1-N-alloc-piperidine 4-aminopiperidine-1-carboxylic acid allyl ester 2756334 PubChem C9H16N2O2 XKLGRJGBMKOQDK-UHFFFAOYSA-N C=CCOC(=O)N1CCC(CC1)N 304 0.663 433 830 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 4.49
N-METHYL-L-GLUTAMIC ACID MSI2A Regular 10.601 116.0703 [M+H-CH2O2]+ 20 0.824 435588 0.82 N-methyl-L-glutamic Acid (2S)-2-(methylamino)pentanedioic acid N-methyl-L-glutamic acid HMDB0062660 HMDB C6H11NO4 XLBVNMSMFQMKEY-BYPYZUCNSA-N CN[C@@H](CCC(O)=O)C(O)=O 304 0.788 551 584 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 11.43
(14Z,17Z,20Z,23Z,26Z,29Z)-DOTRIACONTA-14,17,20,23,26,29-HEXAEN-1-OL MSI2A InSource 1.983 395.3677 [M+H]+ 40 3.407 195296 0.973 14Z,17Z,20Z,23Z,26Z,29Z-Dotriaconta-hexaen-1-ol (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaen-1-ol 95065832 PubChem C32H54O XLKSRDFTWSGSGI-KUBAVDMBSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCCCCCCCCCO 625 0.69 741 922 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 1.24
3,7,11,15-TETRAMETHYLPALMITIC ACID [(2R)-3-[2-AMINOETHOXY(HYDROXY)PHOSPHORYL]OXY-2-(3,7,11,15-TETRAMETHYLHEXADECANOYLOXY)PROPYL] ESTER MSI2A InSource 4.926 295.2994 [M+H]+ 20 3.037 524644 0.932 1,2-Diphytanoyl-sn-glycero-3-phosphoethanolamine 3,7,11,15-tetramethylpalmitic acid [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] ester 9963917 PubChem C45H90NO8P XLPHMKQBBCKEFO-DHYROEPTSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C 801 0.805 866 916 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 4.71
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID MSI2A InSource 9.713 277.1179 [M+H]+ 20 2.404 1877792 0.657 Glutamylphenylalanine (4S)-4-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid HMDB0029156 HMDB C14H18N2O5 XMBSYZWANAQXEV-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 592 0.663 745 917 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.05
SL 23:2;O/21:2 MSI2A InSource 4.071 467.3482 [M+H]+ 20 0.763 21269174 0.995 SL 23:2;O/21:2 MDLB:0436608 MS-DIAL LipidBlast C44H81NO5S XMLBJJWGZYKCHE-CFTAFEGVNA-N CCCCCCCCCCCCCCC=CCCC=CC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCC=C/CC=C/CCCCCC 427 0.682 890 923 LipidBlast-Pos NA NA NA NA NA 3.55
5ALPHA-PREGNANE-3,20-DIONE MSI2A InSource 1.815 213.1638 [M+H-C3H8O2]+ 40 3.182 1330623 0.976 5a-Pregnane-3,20-dione (1S,2S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one 5alpha-pregnane-3,20-dione HMDB0003759 HMDB C21H32O2 XMRPGKVKISIQBV-BJMCWZGWSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C 905 0.863 931 961 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.29
2-(DIMETHYLAMINO)-7H-HYPOXANTHINE MSI2A InSource 3.298 180.0878 [M+H]+ 40 2.85 11876841 0.907 N2,N2-Dimethylguanine 2-(dimethylamino)-7H-hypoxanthine 135418794 PubChem C7H9N5O XMSMHKMPBNTBOD-UHFFFAOYSA-N CN(C)C1=NC2=C(C(=O)N1)NC=N2 871 0.839 905 957 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 2.4
TRANS-3-HYDROXYCOTININE MSI2A Regular 3.202 134.0598 [M+H-C2H5ON]+ 80 3.112 861959 0.607 trans-3-hydroxycotinine (3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one trans-3-hydroxycotinine CHEBI:71182 ChEBI C10H12N2O2 XOKCJXZZNAUIQN-DTWKUNHWSA-N [H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1 536 0.656 637 813 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 3.79
CAR(16:0) MSI2A InSource 4.305 286.2012 [M+H]+ 40 0.952 1003769 0.939 L-Palmitoylcarnitine (3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(16:0) HMDB0000222 HMDB C23H45NO4 XOMRRQXKHMYMOC-OAQYLSRUSA-N CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 399 0.758 935 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.52
NAPHTHORESORCINOL MSI2A InSource 1.224 274.1437 [M+H]+ 40 1.938 4458314 0.95 1,3-Naphthalenediol naphthoresorcinol 8601 PubChem C10H8O2 XOOMNEFVDUTJPP-UHFFFAOYSA-N C1=CC=C2C(=C1)C=C(C=C2O)O 730 0.787 877 951 NIST17 MSMS Organic compounds Benzenoids Naphthalenes Naphthols and derivatives Naphthols and derivatives 1.51
2-(4-HYDROXYPHENYL)-6-[(E)-2-(4-HYDROXYPHENYL)VINYL]-2,3-DIHYDROPYRAN-4-ONE MSI2A InSource 1.106 309.1122 [M+H]+ 20 2.33 4927008 0.772 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one 2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydropyran-4-one 118319242 PubChem C19H16O4 XRFSYDSFAJCJHE-XCVCLJGOSA-N C1C(OC(=CC1=O)/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O 693 0.668 843 981 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.38
DIETHYL 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLATE MSI2A Regular 2.083 166.0497 [M+H-C4H10O]+ 40 3.026 3745315 0.905 Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 75526 PubChem C12H17NO4 XSBSXJAYEPDGSF-UHFFFAOYSA-N CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C 598 0.682 641 739 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids and derivatives 1.26
6-[(1R,2R,3S,5S)-2-[(Z)-4-CARBOXYBUT-2-ENYL]-3,5-DIHYDROXY-CYCLOPENTYL]-4-KETO-HEXANOIC ACID MSI2A InSource 5.749 504.275 [M+H-3H2O]+ 40 3.451 1971236 0.974 PGD-M 6-[(1R,2R,3S,5S)-2-[(Z)-4-carboxybut-2-enyl]-3,5-dihydroxy-cyclopentyl]-4-keto-hexanoic acid 71751556 PubChem C16H24O7 XSGSZQDCVYMZGQ-YQQXMBKZSA-N C1[C@@H]([C@@H]([C@H]([C@H]1O)C/C=CCC(=O)O)CCC(=O)CCC(=O)O)O 743 0.787 829 918 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 4.84
2,4-DIMETHYLNICOTINIC ACID MSI2A Regular 1.884 152.0704 [M+H]+ 40 2.79 6702935 0.914 2,4-Dimethylnicotinic acid 2,4-dimethylnicotinic acid 1512561 PubChem C8H9NO2 XSZKVKMGSAAAJZ-UHFFFAOYSA-N CC1=C(C(=NC=C1)C)C(=O)O 740 0.734 778 824 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.88
3-PHENYL-3-(2-PYRIDYL)PROPIONIC ACID MSI2A InSource 0.914 350.3418 [M+H]+ 80 1.832 1449290 0.428 3-Phenyl-3-(pyridin-2-yl)propanoic acid 3-phenyl-3-(2-pyridyl)propionic acid 10633058 PubChem C14H13NO2 XTQOUVPIWQGVEJ-UHFFFAOYSA-N C1=CC=C(C=C1)C(CC(=O)O)C2=CC=CC=N2 736 0.68 871 938 MONA Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 1.9
(2R)-[(6-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY](PHENYL)ACETONITRILE MSI2A InSource 9.024 441.1969 [M+NH4]+ 40 2.513 2348265 0.993 (R)-amygdalin (2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile CHEBI:17019 ChEBI C20H27NO11 XUCIJNAGGSZNQT-JHSLDZJXSA-N C(#N)[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@]2([C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[H])C3=CC=CC=C3 633 0.671 794 968 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Cyanogenic glycosides 9.82
ATORVASTATIN MSI2A InSource 1.67 575.254 [M+H]+ 20 1.109 16672799 0.991 Atorvastatin (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid Atorvastatin HMDB0005006 HMDB C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 784 0.671 921 932 MONA Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 2.37
4-PHENOXYBUTYLAMINE MSI2A InSource 3.989 118.065 [M+H]+ 40 1.477 2934251 0.72 4-Phenoxybutan-1-amine 4-phenoxybutylamine 116240 PubChem C10H15NO XUOBVRURUPUPHB-UHFFFAOYSA-N C1=CC=C(C=C1)OCCCCN 770 0.682 948 990 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 3.98
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-1H-BENZIMIDAZOLE MSI2A InSource 1.347 346.1223 [M+H]+ 40 3.138 5820716 1 UFIPRAZOLE 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]-1H-benzimidazole 155794 PubChem C17H19N3O2S XURCIPRUUASYLR-UHFFFAOYSA-N CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)OC 691 0.778 797 877 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 1.49
N-[ANILINO(MERCAPTO)METHYLENE]-4-METHYL-BENZAMIDE MSI2A Regular 3.478 136.0755 [M+H-C7H5NS]+ 40 2.386 555034 0.941 N-[anilino(sulfanyl)methylene]-4-methyl-benzamide N-[anilino(mercapto)methylene]-4-methyl-benzamide 280355 PubChem C15H14N2OS XUXJIMPTMMWXPR-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)N=C(NC2=CC=CC=C2)S 560 0.696 740 837 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-acyl-phenylthioureas 3.31
AMMOTHAMNINE MSI2A InSource 2.439 190.1223 [M+H]+ 80 3.327 49777194 0.831 Ammothamnine CHEBI:2672 ChEBI C15H24N2O2 XVPBINOPNYFXID-LHDUFFHYSA-N C1[C@]2(CN3[C@@]([C@]4(CCC[N+](CC1)([C@@]24[H])[O-])[H])(CCCC3=O)[H])[H] 782 0.736 805 855 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Matrine alkaloids 3.25
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2A InSource 9.333 132.1016 [M+H-C2H3NO]+ 20 0.296 837807165 0.964 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 511 0.8 989 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.38
7-METHYL-2-PROPYL-3H-BENZIMIDAZOLE-5-CARBOXYLIC ACID MSI2A InSource 2.595 161.115 [M+Na]+ 80 2.736 10067984 0.903 4-Methyl-2-propyl-1H-benzo[d]imidazole-6-carboxylic acid 7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid 10262831 PubChem C12H14N2O2 XWAJTVCEILFDGU-UHFFFAOYSA-N CCCC1=NC2=C(N1)C=C(C=C2C)C(=O)O 832 0.806 874 922 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 1.76
L-LEUCYL-L-HISTIDINE MSI2A InSource 10.536 621.3718 [M+2H]2+ 40 1.849 2734105 0.969 Leu-His L-leucyl-L-histidine CHEBI:74539 ChEBI C12H20N4O3 XWOBNBRUDDUEEY-UWVGGRQHSA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O 727 0.707 870 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.71
4-(2,5-DIMETHYLPHENYL)-4-KETO-BUTYRIC ACID MSI2A InSource 1.237 466.3323 [M+H]+ 40 2.954 733062 0.989 4-(2,5-Dimethylphenyl)-4-oxobutanoic acid 4-(2,5-dimethylphenyl)-4-keto-butyric acid 220095 PubChem C12H14O3 XWTZKGVORJIFAF-UHFFFAOYSA-N CC1=CC(=C(C=C1)C)C(=O)CCC(=O)O 700 0.654 746 923 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.46
(3R,5R,8S,9S,10S,13S,14S,17S)-3-HYDROXY-17-(2-HYDROXYACETYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE MSI2A InSource 1.339 371.2584 [M+H-2H2O]+ 40 3.918 2050015 0.899 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione (3R,5R,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 223684 PubChem C21H32O4 XWYBFXIUISNTQG-RHBMFIQRSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O 896 0.899 921 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 1.51
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 3.531 778.5374 [M+H]+ 20 0.48 930341 1 PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) (2-{[(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008206 HMDB C44H76NO8P XXKFQTJOJZELMD-JICBSJGISA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 606 0.851 994 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.8
VAL GLY VAL MSI2A InSource 10.269 157.0966 [M+H]+ 20 0.65 923787 0.999 Val Gly Val METLIN:23531 METLIN C12H23N3O4 XXROXFHCMVXETG-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NC(C(=O)O)C(C)C)C(C)C 402 0.712 907 927 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 10.2
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER MSI2A Regular 0.917 293.2106 [M+H-CH6O2]+ 20 4.032 1012315 0.689 Methyl (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoate (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoic acid methyl ester 129008998 PubChem C19H34O5 XXSLBRVBLXGGQS-VRFDNOBASA-N CCC(/C=CC(C(C/C=CCCCCCCCC(=O)OC)O)O)O 597 0.744 703 780 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.57
(Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-KETODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID ISOPROPYL ESTER MSI2A Regular 0.94 407.3152 [M+H-H2O]+ 40 3.579 822887 0.422 Rescula (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-ketodecyl)cyclopentyl]hept-5-enoic acid isopropyl ester 5282175 PubChem C25H44O5 XXUPXHKCPIKWLR-JHUOEJJVSA-N CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O)O 736 0.717 803 887 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.23
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-PIPERIDINE]-16-OL MSI2A InSource 3.268 416.3531 [M+H]+ 80 3.553 5965343 0.685 Tomatidine (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-piperidine]-16-ol 65576 PubChem C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 801 0.745 812 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Spirosolanes and derivatives 2.96
4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE MSI2A InSource 1.591 470.3632 [M+H]+ 40 3.413 663751 0.974 4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]-2,5-dihydrofuran-2-one DB04177 DrugBank C23H34O4 XZTUSOXSLKTKJQ-CESUGQOBSA-N [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1 836 0.848 874 953 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives 1.37
L-ALANYL-L-HISTIDINE MSI2A InSource 13.967 227.1133 [M+H]+ 20 1.938 3485137 0.814 Ala-His L-alanyl-L-histidine CHEBI:73771 ChEBI C9H14N4O3 XZWXFWBHYRFLEF-FSPLSTOPSA-N C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O 851 0.852 927 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.13
TRIPHENYL PHOSPHATE MSI2A InSource 0.841 663.4542 [M+H]+ 40 2.786 42383690 0.984 triphenyl phosphate triphenyl phosphate Triphenyl phosphate CHEBI:35033 ChEBI C18H15O4P XZZNDPSIHUTMOC-UHFFFAOYSA-N O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 660 0.857 756 951 MONA Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Aryl phosphotriesters 1.08
N-CARBAMOYLPUTRESCINE MSI2A InSource 9.067 132.1019 [M+H]+ 20 2.045 1910062 0.646 N-Carbamoylputrescine N-(4-aminobutyl)carbamimidic acid N-Carbamoylputrescine HMDB0033458 HMDB C5H13N3O YANFYYGANIYHGI-UHFFFAOYSA-N NCCCCNC(O)=N 711 0.767 791 982 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Isoureas 9.99
PI-CER 35:0;3O MSI2A InSource 5.573 693.5545 [M+H]+ 20 0.393 2261762 0.92 PI-Cer 35:0;3O MDLB:0419619 MS-DIAL LipidBlast C41H82NO12P YAQZPPZTAJAURN-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC 341 0.653 953 999 LipidBlast-Pos 4.67
PE O-16:1_20:4 MSI2A InSource 3.696 724.5282 [M+H]+ 20 2.136 1827105 0.997 PE O-16:1_20:4 MDLB:0395010 MS-DIAL LipidBlast C41H74NO7P YATSYZSZUULQDZ-GKPKDRHFNA-N CCCCCCC=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC=C/CC=C/CC=C/CC=C/CC 555 0.66 818 974 LipidBlast-Pos 4.15
CAR 8:1 MSI2A Regular 4.213 286.2009 [M]+ 20 1.998 22711492 0.809 CAR 8:1 MDLB:0026309 MS-DIAL LipidBlast C15H28NO4 YAZIZQKDCOMBCP-BQYQJAHWNA-O CCCC=CCCC(=O)OC(CC(O)=O)C[N+](C)(C)C 293 0.652 607 999 LipidBlast-Pos 3.52
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID MSI2A InSource 10.262 261.1443 [M+H]+ 20 1.825 37118157 0.981 Glutamylleucine (2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanoic acid HMDB0028823 HMDB C11H20N2O5 YBAFDPFAUTYYRW-YUMQZZPRSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 973 0.878 978 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.38
(3R)-3-[(Z)-3-HYDROXYOCTADEC-9-ENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE MSI2A Regular 3.122 424.3423 [M+H-H2O]+ 40 1.341 13481432 0.994 (3R)-3-[(Z)-3-hydroxy-1-oxooctadec-9-enoxy]-4-(trimethylammonio)butanoate (3R)-3-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylammonio)butyrate 131668118 PubChem C25H47NO5 YBCVTTMMURGSEY-LMLDZDDJSA-N CCCCCCCC/C=CCCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O 888 0.668 961 989 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.37
(2S)-1-[(2S)-2-AMINO-4-CARBOXYBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2A InSource 9.083 324.1555 [M+H]+ 20 1.437 17428801 0.968 Glutamylproline (2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid HMDB0028827 HMDB C10H16N2O5 YBTCBQBIJKGSJP-BQBZGAKWSA-N N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O 728 0.72 846 856 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.06
(1S,2R,4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID METHYL ESTER MSI2A Regular 1.037 411.3623 [M+H-C2H4O2]+ 40 3.791 2641206 0.584 Methyl ursolate (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid methyl ester 636516 PubChem C31H50O3 YCBSMEKEDOHEQI-QHQGJMPNSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC 673 0.659 714 924 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.62
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID MSI2A InSource 1.419 338.2687 [M+H]+ 20 3.168 5791052 0.966 N-linoleoylglycine 2-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]acetic acid 6433346 PubChem C20H35NO3 YCRHZEHWEYAHCO-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)NCC(=O)O 950 0.892 964 980 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.97
DIMETHYLARGININE MSI2A Regular 10.624 116.0703 [M+H-C3H9N3]+ 20 0.47 34273280 0.973 Asymmetric dimethylarginine (2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid Dimethylarginine HMDB0001539 HMDB C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCCN=C(/N)N(C)C)C(O)=O 403 0.928 983 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 11.5
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A Regular 3.597 744.5536 [M+H]+ 20 0.846 3267962 0.799 PE(18:0/18:2(9Z,12Z)) (2-aminoethoxy)[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid HMDB0008994 HMDB C41H78NO8P YDTWOEYVDRKKCR-KNERPIHHSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 459 0.681 866 995 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.41
6-METHYLTHIOGUANINE MSI2A InSource 3.635 314.0917 [M+H]+ 40 2.201 7399789 0.771 6-methylthioguanine CHEBI:140528 ChEBI C6H7N5S YEGKYFQLKYGHAR-UHFFFAOYSA-N C12=C(N=C(N=C1SC)N)NC=N2 723 0.792 861 932 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-thiopurines 3.53
3-METHYL-4-PHENYLBUTAN-2-ONE MSI2A InSource 1.68 332.3313 [M+H-C2H4O]+ 40 0.418 1241777 0.998 3-methyl-4-phenylbutan-2-one 3-methyl-4-phenylbutan-2-one HMDB0133676 HMDB C11H14O YEHRTTZJTORGJL-UHFFFAOYSA-N CC(CC1=CC=CC=C1)C(C)=O 295 0.671 966 996 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 1.1
(2R)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2A InSource 1.156 774.6086 [M+NH4]+ 20 1.147 12708251 0.994 2-oleoyl-3-palmitoyl-sn-glycerol (2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate CHEBI:75546 ChEBI C37H70O5 YEJYLHKQOBOSCP-QEJMHMKOSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=C/CCCCCCCC 702 0.916 951 959 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 1.22
DG 16:3_18:3 MSI2A InSource 1.272 764.5307 [M+NH4]+ 20 3.008 9110515 0.999 DG 16:3_18:3 MDLB:0168184 MS-DIAL LipidBlast C37H60O5 YEXLSDHVXIZUSM-AAXIOSLLNA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCC=C/CC=C/CC=C/CC 495 0.723 727 976 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.1
4-(1H-INDOL-3-YL)-1-MORPHOLINO-BUTAN-1-ONE MSI2A Regular 1.009 186.0913 [M+H-C4H9NO]+ 40 2.891 3131449 0.978 4-(1H-Indol-3-yl)-1-(morpholin-4-yl)butan-1-one 4-(1H-indol-3-yl)-1-morpholino-butan-1-one 645040 PubChem C16H20N2O2 YFXYLXOHDNYDNC-UHFFFAOYSA-N C1COCCN1C(=O)CCCC2=CNC3=CC=CC=C32 812 0.697 790 814 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 1.57
(4AS,7R)-7-ISOPROPENYL-1,4A-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-ONE MSI2A InSource 1.071 334.1474 [M+H-C4H8]+ 40 3.667 842405 0.873 (4As,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one (4aS,7R)-7-isopropenyl-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 10976879 PubChem C15H20O YFZICPBAKZACEG-DOMZBBRYSA-N CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C 628 0.668 724 949 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 1.21
4-[2-[(1R,5R,8AS)-5,8A-DIMETHYL-2-METHYLENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE MSI2A InSource 2.463 454.3017 [M+NH4]+ 40 2.886 1299776 0.632 MLS001143513 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2H-furan-5-one 24980083 PubChem C26H40O8 YGCYRQKJYWQXHG-XWISJEPMSA-N C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 597 0.685 705 803 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 2.26
(1S,2R)-5-METHOXY-1-METHYL-N-PROPYL-1,2,3,4-TETRAHYDRONAPHTHALEN-2-AMINE MSI2A InSource 3.522 376.3215 [M+H]+ 40 2.734 975427 1 (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine CHEBI:64117 ChEBI C15H23NO YGHLYBIUVOLKCV-SMDDNHRTSA-N CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C 733 0.757 817 900 NIST20 HighRes MSMS Organic compounds Benzenoids Tetralins NA Tetralins 3.1
HEXCER 18:0;3O/16:0;(2OH) MSI2A InSource 3.32 734.5777 [M+H]+ 20 1.49 2450433 0.994 HexCer 18:0;3O/16:0;(2OH) MDLB:0278114 MS-DIAL LipidBlast C40H79NO10 YGQNMWJVCQBFGZ-UHFFFAOYNA-N CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC 903 0.865 927 957 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 4.27
1-TRIDECANOYL-2-(9Z-HEPTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2A Regular 3.671 704.5247 [M+H]+ 20 0.533 4900998 0.992 PC(13:0/17:1(9Z)) 1-tridecanoyl-2-(9Z-heptadecenoyl)-glycero-3-phosphocholine LMGP01011344 LipidMaps C38H74NO8P YGYPKGROQZMYMN-UAIAYBLDSA-N [C@](COC(=O)CCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 336 0.736 881 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2A InSource 3.475 756.5535 [M+H]+ 40 1.342 7766999 0.981 PC(8:0/8:0) 1,2-dioctanoyl-sn-glycero-3-phosphocholine LMGP01011251 LipidMaps C24H48NO8P YHIXRNNWDBPKPW-JOCHJYFZSA-N [C@](COC(=O)CCCCCCC)(OC(=O)CCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 903 0.837 979 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.89
2-(1-HYDROXY-1-METHYL-ETHYL)-5-(3-HYDROXY-4,4,10,13,14-PENTAMETHYL-2,3,5,6,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)TETRAHYDROPYRAN-3-OL MSI2A InSource 1.017 457.3318 [M+H-2H2O]+ 20 4.292 7398458 0.611 5-(3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)oxan-3-ol 2-(1-hydroxy-1-methyl-ethyl)-5-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)tetrahydropyran-3-ol 320908 PubChem C30H50O4 YHJGJKRPDMVIKU-UHFFFAOYSA-N CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(C(OC5)C(C)(C)O)O)C)C)C)O)C 538 0.692 633 889 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 1.97
7-METHYLURIC ACID MSI2A InSource 5.721 182.0671 [M+H]+ 40 2.173 17592883 0.971 7-Methyluric acid 7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 7-Methyluric acid HMDB0011107 HMDB C6H6N4O3 YHNNPKUFPWLTOP-UHFFFAOYSA-N CN1C(=O)NC2=C1C(=O)NC(=O)N2 561 0.766 778 972 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 4.79
(2-PHENYLPHENYL)METHANAMINE MSI2A Regular 2.286 167.0849 [M+H-NH3]+ 20 0.925 14415362 1 1-biphenyl-2-ylmethanamine (2-phenylphenyl)methanamine DB07412 DrugBank C13H13N YHXKXVFQHWJYOD-UHFFFAOYSA-N NCC1=C(C=CC=C1)C1=CC=CC=C1 747 0.996 993 994 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 3.09
4-DECYLPYRIDINE MSI2A InSource 1.849 206.1902 [M+H]+ 40 1.438 732657 0.909 4-Decylpyridine 4-decylpyridine 13563860 PubChem C15H25N YHYRSCXMQFIFNC-UHFFFAOYSA-N CCCCCCCCCCC1=CC=NC=C1 776 0.691 921 955 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 1.32
(E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE MSI2A InSource 1.309 274.1435 [M+H]+ 40 1.902 914620 0.977 (E)-3,4-Dihydroxybenzylideneacetone (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one 9942292 PubChem C10H10O3 YIFZKRGUGKLILR-NSCUHMNNSA-N CC(=O)/C=C/C1=CC(=C(C=C1)O)O 789 0.698 900 944 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.59
2-[N-[2-(ACETYLOXYMETHOXY)-2-OXOETHYL]-2-[2-[2-[BIS[2-(ACETYLOXYMETHOXY)-2-OXOETHYL]AMINO]PHENOXY]ETHOXY]ANILINO]ACETIC ACID ACETYLOXYMETHYL ESTER MSI2A InSource 3.574 206.1174 [M+H]+ 40 3.319 7733064 0.843 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetic acid acetyloxymethyl ester CHEBI:92721 ChEBI C34H40N2O18 YJIYWYAMZFVECX-UHFFFAOYSA-N CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C 677 0.734 748 769 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 3.07
ACETIC ACID [(4R,4AR,7S,7AR,12BS)-3-ACETYL-9-METHOXY-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-YL] ESTER MSI2A InSource 1.67 270.1122 [M+H-C4H6O3]+ 40 3.744 2637578 0.846 17-Acetyl-7,8-didehydro-4,5alpha-epoxy-3-methoxymorphinan-6alpha-ol acetate acetic acid [(4R,4aR,7S,7aR,12bS)-3-acetyl-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester 102591297 PubChem C21H23NO5 YJXIDUJUPPLLIM-PVHGPHFFSA-N CC(=O)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OC(=O)C 694 0.786 788 840 NIST17 MSMS Organic compounds Alkaloids and derivatives Morphinans NA Morphinans 1.59
2-(3-PYRIDYL)QUINUCLIDINE MSI2A InSource 3.567 204.1008 [M+H]+ 80 3.095 1020802175 0.839 2-(3-Pyridyl)-1,4-ethanopiperidine 2-(3-pyridyl)quinuclidine 10176454 PubChem C12H16N2 YJYPZLAZNIGNRP-UHFFFAOYSA-N C1CN2CCC1CC2C3=CN=CC=C3 614 0.653 708 827 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Alkaloids and derivatives 3.08
2-[(3-METHYLPHENYL)FORMAMIDO]ACETIC ACID MSI2A InSource 4.273 178.1225 [M+H-C2H5O2N]+ 40 1.553 250872 0.835 m-Methylhippuric acid 2-[(3-methylphenyl)formamido]acetic acid HMDB0013245 HMDB C10H11NO3 YKAKNMHEIJUKEX-UHFFFAOYSA-N CC1=CC(=CC=C1)C(=O)NCC(O)=O 314 0.671 903 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 4.45
CAPSAICIN MSI2A InSource 2.355 131.0069 [M+H-C10H19NO]+ 40 1.705 1145832 0.865 Capsaicin (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide Capsaicin HMDB0002227 HMDB C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N COC1=C(O)C=CC(CNC(=O)CCCCC=CC(C)C)=C1 370 0.836 853 870 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.71
(2R)-2-[(1S,2R)-1,2-DIHYDROXYPENTYL]-4-METHOXY-2,3-DIHYDROPYRAN-6-ONE MSI2A InSource 2.093 205.107 [M+H]+ 40 3.522 2992705 0.944 (2R)-2-[(1S,2R)-1,2-Dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one (2R)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one 12245841 PubChem C11H18O5 YLHOHANRUSKHKO-KKZNHRDASA-N CCC[C@H]([C@@H]([C@H]1CC(=CC(=O)O1)OC)O)O 450 0.651 576 846 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Dihydropyranones 1.32
PRETILACHLOR MSI2A InSource 2.191 162.1276 [M+H]+ 40 3.112 1540305 0.716 Pretilachlor CHEBI:34931 ChEBI C17H26ClNO2 YLPGTOIOYRQOHV-UHFFFAOYSA-N CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC 758 0.746 826 864 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.63
(2-AMINOETHOXY)[(2R)-2-[(9Z)-HEXADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2A InSource 4.083 676.4916 [M+H]+ 20 0.375 545346 0.982 PE(15:0/16:1(9Z)) (2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid HMDB0008891 HMDB C36H70NO8P YMEQXDCYZVOOFR-NOLSVFIGSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCC 238 0.763 942 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 4.41
[(2R,3R,4R,5R,6R)-3-AMMONIO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] HYDROGEN PHOSPHATE MSI2A InSource 12.03 162.0759 [2M+H]+ 20 2.752 449038639 0.963 CHEBI:142412 [(2R,3R,4R,5R,6R)-3-ammonio-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen phosphate 135563656 PubChem C6H14NO8P YMJBYRVFGYXULK-VFUOTHLCSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)[O-])[NH3+])O)O)O 811 0.705 816 832 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharide phosphates 11.8
[2,5-BIS(OXIDANYLIDENE)PYRROLIDIN-1-YL] 5-[(3AS,4S,6AR)-2-OXIDANYLIDENE-1,3,3A,4,6,6A-HEXAHYDROTHIENO[3,4-D]IMIDAZOL-4-YL]PENTANOATE MSI2A Regular 2.862 227.0848 [M+H-C4H5O3N]+ 40 3.372 491049 0.838 NHS-Biotin [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 6710714 PubChem C14H19N3O5S YMXHPSHLTSZXKH-RVBZMBCESA-N C1CC(=O)N(C1=O)OC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 751 0.813 844 899 NIST17 MSMS Organic compounds Organoheterocyclic compounds Biotin and derivatives NA Biotin and derivatives 3.17
4-(3-METHOXY-4-NITRO-PHENYL)MORPHOLINE MSI2A InSource 1.642 285.1078 [M+H-OH]+ 40 3.512 1376009 0.849 4-(3-Methoxy-4-nitrophenyl)morpholine 4-(3-methoxy-4-nitro-phenyl)morpholine 81388 PubChem C11H14N2O4 YMXOMWAFFGHJFC-UHFFFAOYSA-N COC1=C(C=CC(=C1)N2CCOCC2)[N+](=O)[O-] 533 0.663 680 824 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 1.75
2-[(2,4-DIMETHYLTHIOPHEN-3-YL)(1-METHOXYPROPAN-2-YL)AMINO]-2-OXOETHANESULFONIC ACID MSI2A InSource 2.206 182.0999 [M+H]+ 80 3.421 3194890 0.809 dimethenamide ESA 2-[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid CHEBI:83461 ChEBI C12H19NO5S2 YMYKMSAZEZQEER-UHFFFAOYSA-N COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C 511 0.668 678 715 NIST17 MSMS Organic compounds Organoheterocyclic compounds Heteroaromatic compounds NA Heteroaromatic compounds 2.99
MEXACARBATE MSI2A InSource 1.757 321.1811 [M+H-C2H3NO]+ 40 2.186 21845045 0.983 Mexacarbate CHEBI:82092 ChEBI C12H18N2O2 YNEVBPNZHBAYOA-UHFFFAOYSA-N CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1 586 0.692 753 785 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenyl methylcarbamates Phenyl methylcarbamates 1.34
3-AMINOPIPERIDINE-1-CARBOXYLIC ACID ALLYL ESTER MSI2A InSource 5.385 202.1072 [M+H]+ 40 2.789 254968 0.556 3-amino-1-n-alloc-piperidine 3-aminopiperidine-1-carboxylic acid allyl ester 24797350 PubChem C9H16N2O2 YNKZAYMCRFZUNL-UHFFFAOYSA-N C=CCOC(=O)N1CCCC(C1)N 484 0.689 689 906 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 4.41
(4E)-9-(1,1-DIMETHYLALLYL)-4-[[5-(1,1-DIMETHYLALLYL)-1H-IMIDAZOL-4-YL]METHYLENE]-2,5,16-TRIAZATETRACYCLO[7.7.0.02,7.010,15]HEXADECA-10,12,14-TRIENE-3,6-QUINONE MSI2A InSource 1.775 246.087 [M+H-C5H8]+ 40 3.553 23190008 0.964 (4E)-9-(2-Methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (4E)-9-(1,1-dimethylallyl)-4-[[5-(1,1-dimethylallyl)-1H-imidazol-4-yl]methylene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone 102571696 PubChem C27H31N5O2 YOEIOWQHMDDCDD-CPNJWEJPSA-N CC(C)(C=C)C1=C(N=CN1)/C=C/2C(=O)N3C(CC4(C3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 659 0.772 762 780 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyrroloindoles Pyrroloindoles 2.33
ACETIC ACID [(2S,3S)-4-KETO-2-(4-METHOXYPHENYL)-5-[2-(METHYLAMINO)ETHYL]-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-3-YL] ESTER MSI2A InSource 4.109 439.0993 [M+H-C12H17NO3]+ 40 1.247 109202650 0.983 N-Desmethyldiltiazem acetic acid [(2S,3S)-4-keto-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] ester 107891 PubChem C21H24N2O4S YOMLDISQSWWYOT-UXHICEINSA-N CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)OC 755 0.813 910 978 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines NA Benzothiazepines 3.27
N4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,4-DIAMINE MSI2A InSource 3.336 223.1439 [M+H-C4H9N]+ 40 2.557 9939131 0.958 N1-(1-Methylpiperidin-4-yl)benzene-1,4-diamine N4-(1-methylpiperidin-4-yl)benzene-1,4-diamine 43373466 PubChem C12H19N3 YOPVGZXLNXEQPU-UHFFFAOYSA-N CN1CCC(CC1)NC2=CC=C(C=C2)N 607 0.654 733 801 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Phenylalkylamines 3.4
2-(2-KETOINDOLIN-3-YL)ACETIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER MSI2A InSource 5.958 371.1969 [M+H-H2O]+ 40 2.466 4053736 0.947 [(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate 2-(2-ketoindolin-3-yl)acetic acid [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methyl ester 57509467 PubChem C24H27NO9 YOTVUKXKJYRTAR-NAJYVHOLSA-N C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O 679 0.744 834 887 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 4.96
3-(4-HYDROXYANILINO)-5,5-DIMETHYL-CYCLOHEX-2-EN-1-ONE MSI2A InSource 1.187 176.0703 [M+H]+ 40 3.018 1392137 0.977 3-(4-Hydroxy-phenylamino)-5,5-dimethyl-cyclohex-2-enone 3-(4-hydroxyanilino)-5,5-dimethyl-cyclohex-2-en-1-one 333139 PubChem C14H17NO2 YOXNZHPNAXSUNO-UHFFFAOYSA-N CC1(CC(=CC(=O)C1)NC2=CC=C(C=C2)O)C 616 0.671 732 797 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 1.52
PROPANE-1,3-DIOL MSI2A InSource 5.241 206.1172 [M+H]+ 40 3.37 3567412 0.828 1,3-Propandiol propane-1,3-diol Propane-1,3-diol DB02774 DrugBank C3H8O2 YPFDHNVEDLHUCE-UHFFFAOYSA-N OCCCO 693 0.733 758 800 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Primary alcohols 6
(E)-6-(1,3-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-2-METHYL-HEPT-2-ENOIC ACID MSI2A InSource 2.608 456.3478 [M+H-H2O]+ 40 3.364 581410 0.995 (E)-6-(1,3-Dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (E)-6-(1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-hept-2-enoic acid 129008961 PubChem C30H48O4 YQXLCRFLNIXKQV-VXLYETTFSA-N CC(CC/C=C(C)/C(=O)O)C1CCC2(C1=CCC3C2(CCC4C3(C(CC(C4(C)C)O)O)C)C)C 889 0.866 910 969 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 2.13
1-{[2-(4-ETHOXYPHENYL)-2-METHYLPROPOXY]METHYL}-3-PHENOXYBENZENE MSI2A Regular 1.789 183.0803 [M+H-C12H18O2]+ 40 3.394 2814449 0.75 etofenprox 1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene CHEBI:39348 ChEBI C25H28O3 YREQHYQNNWYQCJ-UHFFFAOYSA-N CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 804 0.743 841 899 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.07
PC 21:1_16:2 MSI2A Regular 3.658 798.6013 [M+H]+ 20 0.599 615287 1 PC 21:1_16:2 MDLB:0349848 MS-DIAL LipidBlast C45H84NO8P YRILBKNFNLPJLG-WDTHWMLCNA-N CCCCCCCCCC=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCC 378 0.718 900 913 LipidBlast-Pos 3.91
PC 8:0_23:0 MSI2A Regular 3.795 720.5528 [M+H]+ 20 0.468 11414521 0.992 PC 8:0_23:0 MDLB:0373219 MS-DIAL LipidBlast C39H78NO8P YRLDSOMDEQOYEV-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 392 0.792 909 913 LipidBlast-Pos 4
4-(4-PIPERIDYL)-1-PYRROLIDINOSULFONYL-PIPERIDINE MSI2A InSource 2.67 208.1806 [M+H]+ 40 3.497 1168915 0.657 1-(Pyrrolidin-1-ylsulfonyl)-4,4'-bipiperidine 4-(4-piperidyl)-1-pyrrolidinosulfonyl-piperidine 25219522 PubChem C14H27N3O2S YRMDGDQORQOLMB-UHFFFAOYSA-N C1CCN(C1)S(=O)(=O)N2CCC(CC2)C3CCNCC3 679 0.702 746 866 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.31
FASCICULOL C MSI2A InSource 3.295 412.2852 [M+H-3H2O]+ 40 3.886 1295821 0.951 Fasciculol C 2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-1(10)-ene-4,5,16-triol HMDB0035853 HMDB C30H52O6 YRXIDKUVBPMNRA-UHFFFAOYSA-N CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 932 0.903 945 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 2.68
N,N-DIMETHYLSPHINGOSINE MSI2A InSource 3.926 328.3209 [M+H]+ 20 1.553 10785442 0.977 N,N-Dimethylsphingosine (2S,3R,4E)-2-(dimethylamino)octadec-4-ene-1,3-diol N,N-dimethylsphingosine HMDB0013645 HMDB C20H41NO2 YRXOQXUDKDCXME-YIVRLKKSSA-N CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)N(C)C 627 0.666 915 954 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 2.93
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 0.883 615.4984 [M+H]+ 40 3.257 4882815 0.942 UNII-64ISP9XR7D (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1-methylene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one 21122995 PubChem C20H30O2 YSEVFKWFUGTGAQ-MCMLKMLFSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O)C 920 0.854 929 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.18
L-VALYL-L-METHIONINE MSI2A InSource 8.153 249.1237 [M+H]+ 20 1.335 10631433 0.973 Val-Met L-valyl-L-methionine CHEBI:75015 ChEBI C10H20N2O3S YSGSDAIMSCVPHG-YUMQZZPRSA-N CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O 956 0.899 975 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.49
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]CARBAMOYL}BUTANOIC ACID MSI2A Regular 12.605 311.1233 [M+H]+ 20 1.889 5299647 0.986 Glutamyltyrosine (4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid HMDB0028831 HMDB C14H18N2O6 YSWHPLCDIMUKFE-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 648 0.716 767 826 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.58
PC 9:0_24:1 MSI2A Regular 3.72 746.57 [M+H]+ 20 0.59 971139 0.996 PC 9:0_24:1 MDLB:0373387 MS-DIAL LipidBlast C41H80NO8P YUTNGYZZMQICHG-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 396 0.722 907 913 LipidBlast-Pos 3.94
(3-METHOXY-4-PYRROLIDINO-PHENYL)AMINE MSI2A InSource 1.595 209.0918 [M+H-C3H6]+ 40 3.653 4189660 0.526 Benzenamine, 3-methoxy-4-(1-pyrrolidinyl)- (3-methoxy-4-pyrrolidino-phenyl)amine 85276 PubChem C11H16N2O YVEZBGKUTDESAG-UHFFFAOYSA-N COC1=C(C=CC(=C1)N)N2CCCC2 363 0.67 556 766 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 1.96
2-[(3-AMMONIO-1-OXOPROPYL)AMINO]-4-METHYLPENTANOATE MSI2A InSource 9.784 304.1866 [M+H-H2O]+ 20 1.219 10666273 0.983 2-(3-ammoniopropanoylamino)-4-methyl-valerate 2-[(3-ammonio-1-oxopropyl)amino]-4-methylpentanoate 75637852 PubChem C9H18N2O3 YVFFCSSMTOXAQS-UHFFFAOYSA-N CC(C)CC(C(=O)[O-])NC(=O)CC[NH3+] 385 0.757 857 966 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 8.79
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2A InSource 5.921 454.2932 [M+H]+ 20 0.606 50307888 0.978 LysoPE(16:0/0:0) (2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid HMDB0011503 HMDB C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 925 0.728 986 995 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 5.31
1,2-DIPENTADECANOYL-SN-GLYCERO-3-PHOSPHO-(1'-SN-GLYCEROL) MSI2A InSource 4.117 664.4916 [M+NH4]+ 20 0.131 23819825 0.988 PG(15:0/15:0) 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) LMGP04010024 LipidMaps C36H71O10P YWGQFCQRZHYWAU-SZAHLOSFSA-N [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)[H])(CO)O 513 0.803 985 994 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Phosphatidylglycerols 3.17
2-METHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-1-OL MSI2A InSource 2.584 296.1645 [M+H-CH5N]+ 40 3.324 2265132 0.817 6-Hydroxy-2-methoxyaporphine 2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol 286866 PubChem C18H19NO2 YXVXMURDCBMPRH-UHFFFAOYSA-N CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)O)OC 858 0.772 890 981 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Aporphines Aporphines 3.14
(3,6-DIMETHYLPYRIDAZIN-4-YL)AMINE MSI2A InSource 2.186 197.0921 [M+H]+ 40 2.896 723709 0.664 3,6-Dimethylpyridazin-4-amine (3,6-dimethylpyridazin-4-yl)amine 252956 PubChem C6H9N3 YYLLDNULVPDUGN-UHFFFAOYSA-N CC1=CC(=C(N=N1)C)N 600 0.673 613 782 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyridazines and derivatives Aminopyridazines 2.51
BETA,BETA-DIMETHYL ACRYLIC ACID MSI2A Regular 0.996 101.0594 [M+H]+ 20 2.272 98048 0.874 Senecioic acid 3-methylbut-2-enoic acid beta,beta-dimethyl acrylic acid HMDB0000509 HMDB C5H8O2 YYPNJNDODFVZLE-UHFFFAOYSA-N CC(C)=CC(O)=O 284 0.704 552 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 1.89
(1R,1'R,5R,5'R,9R)-6',6',10,10-TETRAMETHYLSPIRO[6-OXATRICYCLO[7.1.1.02,7]UNDEC-2(7)-ENE-5,2'-NORPINANE]-3'-ONE MSI2A InSource 1.084 754.5983 [M+H]+ 40 3.671 746381 0.983 (1R,1'R,5R,5'R,9R)-6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one (1R,1'R,5R,5'R,9R)-6',6',10,10-tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-norpinane]-3'-one 12305215 PubChem C20H28O2 YZHBEINUZQDPPT-AOCUGIFJSA-N CC1([C@@H]2C[C@H]1C3=C(C2)O[C@]4(CC3)[C@@H]5C[C@@H](C5(C)C)CC4=O)C 710 0.759 786 909 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 1.47
(3S)-3-AMINO-3-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}PROPANOIC ACID MSI2A InSource 11.572 281.1123 [M+H]+ 20 2.374 2562372 0.979 Aspartylphenylalanine (3S)-3-amino-3-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propanoic acid HMDB0000706 HMDB C13H16N2O5 YZQCXOFQZKCETR-UWVGGRQHSA-N N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O 797 0.887 880 917 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 10.61
1-(2-ETHYLBUTYL)-N-{2-[(2-METHYLPROPANOYL)SULFANYL]PHENYL}CYCLOHEXANE-1-CARBOXAMIDE MSI2A InSource 1.129 231.1772 [M+H]+ 20 2.459 1701661 0.935 Dalcetrapib 1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide DB12181 DrugBank C23H35NO2S YZQLWPMZQVHJED-UHFFFAOYSA-N CCC(CC)CC1(CCCCC1)C(=O)NC1=CC=CC=C1SC(=O)C(C)C 722 0.736 839 969 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.53
ARACHIDONIC ACID MSI2A InSource 0.909 604.5302 [M+H]+ 20 3.714 9478218 0.986 Arachidonic acid (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid Arachidonic acid HMDB0001043 HMDB C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(O)=O 720 0.827 786 919 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.63
2-[(2-NITROPHENYL)CARBAMOYL]BENZOIC ACID MSI2A InSource 3.193 586.3489 [M+H]+ 20 0.138 5291541 0.863 2-[(2-Nitrophenyl)carbamoyl]benzoic acid 2-[(2-nitrophenyl)carbamoyl]benzoic acid 237481 PubChem C14H10N2O5 ZBUFPOWZVYVWNV-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2[N+](=O)[O-])C(=O)O 476 0.671 983 996 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 2.83
1A,1B-DIHOMO-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOIC ACID MSI2A InSource 2.373 526.3587 [M+H-H2O]+ 40 3.284 298570 0.751 1a,1b-dihomo-PGF2alpha 1a,1b-dihomo-9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid LMFA03010157 LipidMaps C22H38O5 ZCTAOAWRUXSOQF-GWSKAPOCSA-N [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=CCCCCCC(O)=O)/C=C/[C@H](CCCCC)O 638 0.7 735 920 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.83
SACCHAROPINE MSI2A InSource 13.458 259.1285 [M+H]+ 20 1.15 14817007 0.969 Saccharopine (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid Saccharopine HMDB0000279 HMDB C11H20N2O6 ZDGJAHTZVHVLOT-YUMQZZPRSA-N N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O 342 0.655 739 739 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 12.79
N-(4-BROMOPHENYL)ISONIPECOTAMIDE MSI2A InSource 4.039 138.0487 [M+H-C6H6BrN]+ 40 3.051 1880722 0.478 N-(4-Bromophenyl)piperidine-4-carboxamide N-(4-bromophenyl)isonipecotamide 11781027 PubChem C12H15BrN2O ZEIHWXAWUVDDRI-UHFFFAOYSA-N C1CNCCC1C(=O)NC2=CC=C(C=C2)Br 465 0.779 571 842 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 3.53
9S,15S-DIHYDROXY-11-OXO-16,16-DIMETHYL-5Z,13E-PROSTADIENOIC ACID MSI2A InSource 1.289 479.3356 [M+H-H2O]+ 20 4.961 13754564 0.953 16,16-dimethyl-PGD2 9S,15S-dihydroxy-11-oxo-16,16-dimethyl-5Z,13E-prostadienoic acid LMFA03010052 LipidMaps C22H36O5 ZEMOZGYCFBTCMC-MBNOUSKYSA-N [C@H]1([C@H]([C@H](CC1=O)O)C/C=CCCCC(O)=O)/C=C/[C@H](C(CCCC)(C)C)O 515 0.654 590 840 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.69
TRIMETHYL(2-{[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2A Regular 3.705 746.5685 [M+H]+ 20 0.492 27416586 0.999 PC(15:0/18:1(9Z)) trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0007939 HMDB C41H80NO8P ZEWLMKXMNQOCOQ-KUNNKMQBSA-N CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 414 0.791 912 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 3.94
S-ALLYLCYSTEINE MSI2A InSource 8.292 162.0581 [M+H]+ 20 1.46 80267510 0.987 S-Allylcysteine 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid S-Allylcysteine HMDB0034323 HMDB C6H11NO2S ZFAHNWWNDFHPOH-UHFFFAOYSA-N NC(CSCC=C)C(O)=O 805 0.892 856 861 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives 8.23
(1-METHYL-2-PIPERIDINO-ETHYL)AMINE MSI2A InSource 3.264 283.2377 [M+H]+ 40 2.845 1559402 0.908 alpha-Methylpiperidine-1-ethylamine (1-methyl-2-piperidino-ethyl)amine 118143 PubChem C8H18N2 ZFDABCDCTKLGOK-UHFFFAOYSA-N CC(CN1CCCCC1)N 698 0.697 784 903 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.81
5-HYDROXY-2,2,6,6-TETRAMETHYL-4-[3-METHYL-1-(2,4,6-TRIHYDROXY-3-ISOBUTYRYL-PHENYL)BUTYL]CYCLOHEX-4-ENE-1,3-QUINONE MSI2A InSource 3.509 365.1237 [M+H]+ 40 3.646 923684 0.497 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-(2,4,6-trihydroxy-3-isobutyryl-phenyl)butyl]cyclohex-4-ene-1,3-quinone 45359582 PubChem C25H34O7 ZGUNMNCNGJXADK-UHFFFAOYSA-N CC(C)CC(C1=C(C(=C(C=C1O)O)C(=O)C(C)C)O)C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O 488 0.658 637 787 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 3.19
5-AMINO-LEVULINIC ACID MSI2A InSource 10.375 132.065 [M+H]+ 20 1.717 925519 0.598 5-Aminolevulinic acid 5-amino-4-oxopentanoic acid 5-amino-levulinic acid HMDB0001149 HMDB C5H9NO3 ZGXJTSGNIOSYLO-UHFFFAOYSA-N NCC(=O)CCC(O)=O 437 0.689 562 885 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives 10.56
METHYLIMIDAZOLEACETIC ACID MSI2A InSource 3.885 239.1387 [M+H]+ 40 1.077 21164738 0.871 Methylimidazoleacetic acid 2-(1-methyl-1H-imidazol-4-yl)acetic acid Methylimidazoleacetic acid HMDB0002820 HMDB C6H8N2O2 ZHCKPJGJQOPTLB-UHFFFAOYSA-N CN1C=NC(CC(O)=O)=C1 544 0.745 879 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 4.11
2-METHYL-4-(METHYLAMINO)PHENOL MSI2A Regular 1.514 138.0911 [M+H]+ 40 2.881 4659483 0.959 2-Methyl-4-(methylamino)phenol 2-methyl-4-(methylamino)phenol 37097 PubChem C8H11NO ZHTFQQMGQLXHQM-UHFFFAOYSA-N CC1=C(C=CC(=C1)NC)O 622 0.7 732 790 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Ortho cresols 1.88
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A InSource 1.323 466.2027 [M+H-CH8O3]+ 40 3.98 2720707 0.663 Methyl 7-Deoxycholate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 229346 PubChem C25H42O4 ZHUOOEGSSFNTNP-JMKDMENQSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 895 0.88 910 973 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.37
1-(1-NAPHTHYL)-3-(2-PYRIDYL)UREA MSI2A InSource 0.961 156.0806 [M+H-C10H9N]+ 80 2.533 150541 0.752 1-Naphthalen-1-yl-3-pyridin-2-ylurea 1-(1-naphthyl)-3-(2-pyridyl)urea 302856 PubChem C16H13N3O ZIDFZWMRWNMDTJ-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC=C2NC(=O)NC3=CC=CC=N3 248 0.654 703 968 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenes 1.61
(2E,4E,9Z,12Z)-1-PIPERIDINOOCTADECA-2,4,9,12-TETRAEN-1-ONE MSI2A InSource 0.897 346.3108 [M+H]+ 40 3.307 4531556 0.989 (2E,4E,9Z,12Z)-1-Piperidin-1-yloctadeca-2,4,9,12-tetraen-1-one (2E,4E,9Z,12Z)-1-piperidinooctadeca-2,4,9,12-tetraen-1-one 75528923 PubChem C23H37NO ZIEPIRVCAKINMK-GCGSHVELSA-N CCCCC/C=CC/C=CCCC/C=C/C=C/C(=O)N1CCCCC1 697 0.75 788 836 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines N-acylpiperidines N-acylpiperidines 1.43
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 2.141 166.0735 [M+H-C3H6O3]+ 80 2.683 1749504 0.504 Ethyl 9-hydroxyfluorene-9-carboxylate 9-hydroxyfluorene-9-carboxylic acid ethyl ester 239080 PubChem C16H14O3 ZIIRWAAFDVUMKT-UHFFFAOYSA-N CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O 550 0.794 668 953 NIST20 HighRes MSMS Organic compounds Benzenoids Fluorenes Fluorenes 1.24
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID MSI2A InSource 1.304 223.1687 [M+H-CH2O2]+ 20 3.493 2472319 0.891 Acoric acid (3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid HMDB0038165 HMDB C15H24O4 ZIOCYJNRYIRTQD-ZETOZRRWSA-N CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O 831 0.87 857 888 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 1.54
(3R,4R)-3-HYDROXY-3,4-DIVANILLYL-TETRAHYDROFURAN-2-ONE MSI2A InSource 1.278 384.7519 [M+Na]+ 40 3.815 1984976 0.546 (+)-Nortrachelogenin (3R,4R)-3-hydroxy-3,4-divanillyl-tetrahydrofuran-2-one 479756 PubChem C20H22O7 ZITBJWXLODLDRH-JLTOFOAXSA-N COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)O 587 0.687 736 892 NIST20 HighRes MSMS Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans 9,9'-epoxylignans 1.72
(4AR,5R,6AS,6BR,10S,12AR)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-6-[[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXYMETHYL]-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-5-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A InSource 5.404 594.3637 [M+H]+ 40 3.613 2981818 0.571 (4Ar,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 45360070 PubChem C55H89NO22 ZJVAFHQPKMPTIF-DFHFZADESA-N C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6[C@]5(C[C@H]([C@@]7(C6CC(CC7)(C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O 574 0.66 735 908 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 5.74
ATP MSI2A InSource 13.273 136.0617 [M+Na]+ 40 2.321 51398 0.871 Adenosine triphosphate ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid ATP HMDB0000538 HMDB C10H16N5O13P3 ZKHQWZAMYRWXGA-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 289 0.668 733 928 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside triphosphates 14.1
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A InSource 1.017 559.4723 [M+H+NH3]+ 40 2.979 2513299 0.99 Chenodeoxycholic acid diacetate methyl ester (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 11466003 PubChem C29H46O6 ZKHVKSAMEUAGEN-JSWGAMEVSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C 948 0.855 956 973 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives 1.51
SM 18:2;2O/22:1 MSI2A InSource 4.693 783.6385 [M+H]+ 20 0.207 761456 0.989 SM 18:2;2O/22:1 MDLB:0442774 MS-DIAL LipidBlast C45H87N2O6P ZLJGRYMTFZJMLY-TUBMLPFTNA-N CCCCCCCCCC=CCCC=CC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=C/CCCCCCCC 557 0.986 997 997 LipidBlast-Pos 4.12
3-(5-METHOXY-1H-INDOL-3-YL)PROPANOIC ACID MSI2A InSource 2.285 261.1594 [M+H]+ 20 0.963 39938206 0.967 3-(5-methoxy-1H-indol-3-yl)propanoic acid 3-(5-methoxy-1H-indol-3-yl)propanoic acid DB07723 DrugBank C12H13NO3 ZLSZCJIWILJKMR-UHFFFAOYSA-N COC1=CC=C2NC=C(CCC(O)=O)C2=C1 553 0.651 919 936 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 1.73
[5-(6-AMINOPURIN-9-YL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]METHYL [5-(4-AZANYL-2-OXIDANYLIDENE-PYRIMIDIN-1-YL)-2-(HYDROXYMETHYL)-4-OXIDANYL-OXOLAN-3-YL] HYDROGEN PHOSPHATE MSI2A InSource 13.401 613.1503 [M+H-C4H5ON3]+ 20 2.397 3036153 0.989 [5-(4-Amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate [5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate 260395 PubChem C19H25N8O11P ZLVJWOGZEAIPAO-UHFFFAOYSA-N C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O 683 0.745 739 955 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues (3'->5')-dinucleotides and analogues (3'->5')-dinucleotides (3'->5')-dinucleotides 14
DIPHENYL(4-PIPERIDINYL)METHANOL MSI2A InSource 3.543 268.1672 [M+H]+ 20 1.141 16137285 0.961 diphenyl(4-piperidinyl)methanol CHEBI:93706 ChEBI C18H21NO ZMISODWVFHHWNR-UHFFFAOYSA-N C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O 930 0.837 981 984 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 3.01
[(1S,2S,5S,7S,10R,11S,15S)-2,15-DIMETHYL-14-OXOTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADECAN-5-YL]OXIDANESULFONIC ACID MSI2A InSource 1.343 489.8163 [M+H-H2O]+ 40 3.598 53644729 0.593 Epiandrosterone sulfate [(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid HMDB0062657 HMDB C19H30O5S ZMITXKRGXGRMKS-LUJOEAJASA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)OS(O)(=O)=O 729 0.783 800 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 1.74
3-[(E)-3,4-DIHYDROXY-3,5-DIMETHYL-HEPT-1-ENYL]-7,8-DIHYDROXY-7-METHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE MSI2A InSource 1.283 409.2072 [M+H-C5H10O]+ 40 3.774 427424 1 3-[(E)-3,4-Dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 3-[(E)-3,4-dihydroxy-3,5-dimethyl-hept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 23874477 PubChem C19H28O6 ZMOXNUGOJSHBRR-VOTSOKGWSA-N CCC(C)C(C(C)(/C=C/C1=CC2=CC(=O)C(C(C2CO1)O)(C)O)O)O 535 0.661 713 857 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaphilones Azaphilones 1.95
7ALPHA,24S-DIHYDROXYCHOLESTEROL MSI2A Regular 1.346 383.3319 [M+H-2H2O]+ 40 3.641 308436 0.571 (24S)-7alpha,24-Dihydroxycholesterol (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,9-diol 7alpha,24S-dihydroxycholesterol HMDB0060136 HMDB C27H46O3 ZNCHPOYZMVVJCK-LIZWOPGQSA-N CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 558 0.713 717 899 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 1.6
4-[2-[[1-[2-(4-CARBOXYBUTYLAMINO)PHENYL]-3-METHYLBUTYL]AMINO]-2-OXOETHYL]-2-ETHOXYBENZOIC ACID MSI2A InSource 2.228 232.1329 [M+H-C11H13NO4]+ 40 2.06 5855481 0.863 4-{2-[(1-{2-[(4-Carboxybutyl)amino]phenyl}-3-methylbutyl)amino]-2-oxoethyl}-2-ethoxybenzoic acid 4-[2-[[1-[2-(4-carboxybutylamino)phenyl]-3-methylbutyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid 46781210 PubChem C27H36N2O6 ZOMBGPVQRXZSGW-UHFFFAOYSA-N CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2NCCCCC(=O)O)C(=O)O 678 0.695 778 796 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives 2.91
DIALLYLCYANAMIDE MSI2A InSource 3.647 167.1175 [M+H]+ 40 3.247 2566796 0.884 Diallylcyanamide diallylcyanamide 10849 PubChem C7H10N2 ZOSAYFDMPYAZTB-UHFFFAOYSA-N C=CCN(CC=C)C#N 640 0.754 689 860 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds NA Organonitrogen compounds 3.14
9-[3,4-DIHYDROXY-5-(METHOXYMETHYL)TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE MSI2A InSource 4.133 137.0456 [M+H-C6H10O4]+ 80 1.736 29584501 0.967 9-[5-(methoxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purin-6-one 9-[3,4-dihydroxy-5-(methoxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 18319470 PubChem C11H14N4O5 ZPSJPRVORZWSKK-UHFFFAOYSA-N COCC1C(C(C(O1)N2C=NC3=C2NC=NC3=O)O)O 965 0.873 974 974 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 4.58
METALAXYL-M MSI2A InSource 2.034 176.1429 [M+H-C2H4O2]+ 80 2.819 7793964 0.906 metalaxyl-M methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate Metalaxyl-M CHEBI:60607 ChEBI C15H21NO4 ZQEIXNIJLIKNTD-GFCCVEGCSA-N COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C 728 0.746 795 847 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 1.45
2-AMINO-3-(1H-IMIDAZOL-5-YL)PROPAN-1-OL MSI2A InSource 9.101 257.1128 [M+H-H2O]+ 40 1.446 4808485 0.963 histidinol 2-amino-3-(1H-imidazol-5-yl)propan-1-ol 776 PubChem C6H11N3O ZQISRDCJNBUVMM-UHFFFAOYSA-N C1=C(NC=N1)CC(CO)N 569 0.662 896 949 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 8.97
L-TYROSYL-L-HISTIDINE MSI2A InSource 10.37 400.1619 [M+H]+ 40 2.144 2912150 0.909 Tyr-His L-tyrosyl-L-histidine CHEBI:73695 ChEBI C15H18N4O4 ZQOOYCZQENFIMC-STQMWFEESA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O 499 0.67 781 912 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.35
OLEIC ACID MSI2A Regular 1.02 247.2419 [M+H-2H2O]+ 40 2.854 592328 0.876 Oleic acid (9Z)-octadec-9-enoic acid Oleic acid HMDB0000207 HMDB C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCC(O)=O 699 0.763 784 933 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.55
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL MSI2A InSource 4.836 434.2038 [M+H+NH3]+ 20 2.974 16277446 0.816 Phenylethyl primeveroside 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol HMDB0041274 HMDB C19H28O10 ZRGXCWYRIBRSQA-UHFFFAOYSA-N OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O 906 0.829 927 988 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 5.44
(2S)-2-(N-(2-METHOXYACETYL)-2,6-DIMETHYL-ANILINO)PROPIONIC ACID MSI2A InSource 4.84 180.1016 [M+H]+ 80 3.656 5413837 0.932 Alanine, N-(2,6-dimethylphenyl)-N-(methoxyacetyl)- (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethyl-anilino)propionic acid 159151 PubChem C14H19NO4 ZRIKZVLHMGYCIR-NSHDSACASA-N CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)O)C(=O)COC 809 0.777 824 898 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.16
HUPERZINE A MSI2A Regular 2.789 226.1222 [M+H-NH3]+ 80 4.263 2934476 0.605 Huperzine A (1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0²,�]trideca-2(7),3,10-trien-5-one DB04864 DrugBank C15H18N2O ZRJBHWIHUMBLCN-YQEJDHNASA-N [H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)C2=CC 666 0.714 735 839 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Quinolones and derivatives 3.58
N-[2-(1H-INDOL-3-YL)ETHYL]-N-(PROPAN-2-YL)PROPAN-2-AMINE MSI2A InSource 3.715 239.1174 [M+H]+ 40 3.354 16567463 0.532 N,N-diisopropyltryptamine N-[2-(1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine CHEBI:48286 ChEBI C16H24N2 ZRVAAGAZUWXRIP-UHFFFAOYSA-N CC(C)N(CCc1c[nH]c2ccccc12)C(C)C 685 0.687 740 971 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 2.84
DAMASCENINE MSI2A InSource 1.825 224.0914 [M+H]+ 20 0.994 3806142 1 Damascenine CHEBI:4311 ChEBI C10H13NO3 ZRWJIZYZTLTXJI-UHFFFAOYSA-N CNc1c(OC)cccc1C(=O)OC 317 0.652 925 952 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives M-methoxybenzoic acids and derivatives 1.55
(1R,2R,9R,17S)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADECAN-6-ONE MSI2A InSource 2.772 228.123 [M+H]+ 40 3.193 608423 0.807 Sophoridine (1R,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one 165549 PubChem C15H24N2O ZSBXGIUJOOQZMP-BHPKHCPMSA-N C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CCC4)CN2C(=O)C1 619 0.664 726 844 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Matrine alkaloids 3.38
L-ALANYL-L-ISOLEUCINE MSI2A InSource 9.069 203.1389 [M+H]+ 20 1.07 22179153 0.958 Ala-Ile L-alanyl-L-isoleucine CHEBI:73805 ChEBI C9H18N2O3 ZSOICJZJSRWNHX-ACZMJKKPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O 714 0.885 980 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.31
2-[1-[[2-(METHYLAMINO)PYRIMIDIN-5-YL]METHYL]-3-PIPERIDYL]-6-(2-THIENYL)-1H-PYRIMIDIN-4-ONE MSI2A InSource 3.181 141.0539 [M+H-C13H15N3OS]+ 40 2.6 162631 0.467 2-[1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-6-thiophen-2-yl-1H-pyrimidin-4-one 2-[1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-piperidyl]-6-(2-thienyl)-1H-pyrimidin-4-one 110238931 PubChem C19H22N6OS ZSXCVAIJFUEGJR-UHFFFAOYSA-N CNC1=NC=C(C=N1)CN2CCCC(C2)C3=NC(=O)C=C(N3)C4=CC=CS4 253 0.707 662 830 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 3.17
3,8A-DIMETHYL-5-METHYLENE-4A,6,7,8-TETRAHYDRO-4H-BENZO[F]BENZOFURAN-2-ONE MSI2A Regular 1.852 185.1325 [M+H-CH2O2]+ 40 2.496 334286 0.887 3,8a-Dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one 3,8a-dimethyl-5-methylene-4a,6,7,8-tetrahydro-4H-benzo[f]benzofuran-2-one 14448072 PubChem C15H18O2 ZTVSGQPHMUYCRS-UHFFFAOYSA-N CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C 767 0.765 884 911 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 1.11
L-ALPHA-ASPARTYL-L-LEUCINE MSI2A Regular 11.253 247.1288 [M+H]+ 20 2.89 144802 0.876 alpha-Asp-Leu L-alpha-aspartyl-L-leucine CHEBI:68596 ChEBI C10H18N2O5 ZVDPYSVOZFINEE-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 655 0.723 817 942 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.02
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE MSI2A InSource 1.312 441.2024 [M+H-C6H14N2O]+ 40 2.22 9010861 0.995 (E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxy-phenyl)acrylamide 23928118 PubChem C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N CC(=O)NCCCCNC(=O)/C=C/C1=CC(=C(C=C1)O)OC 756 0.835 877 970 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 2.16
5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONE MSI2A InSource 1.803 224.0916 [M+H-H2O]+ 40 3.427 435896 0.914 5-ethanoyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one 45359374 PubChem C9H13NO2 ZVVZLQBYQRVNQJ-UHFFFAOYSA-N CC1CC(=O)C(=C(N1)C)C(=O)C 637 0.73 764 878 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Tetrahydropyridines 1.69
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A Regular 0.922 303.2678 [M+H-H2O]+ 20 3.585 29126570 0.983 (3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 131874227 PubChem C21H36O2 ZWQUPIDNCOVROC-BFNNIBCXSA-N C[C@H]1CC2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)O 725 0.877 753 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.09
(8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-8,11-DIENOIC ACID MSI2A InSource 0.916 305.2472 [M+H-H2O]+ 20 3.682 3074168 0.999 (8Z,11Z)-14,15-Epoxy-8,11-icosadienoic acid (8Z,11Z)-13-(3-amyloxiran-2-yl)trideca-8,11-dienoic acid 102180628 PubChem C20H34O3 ZXBWLXDDSYHRTE-QGIBGKBZSA-N CCCCCC1C(O1)C/C=CC/C=CCCCCCCC(=O)O 895 0.888 892 901 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.33
7-METHOXY-1-METHYL-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE MSI2A InSource 4.003 228.1017 [M+H-NH3]+ 40 3.403 7873956 0.873 Leptaflorine 7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline 159809 PubChem C13H16N2O ZXLDQJLIBNPEFJ-UHFFFAOYSA-N CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC 802 0.775 849 894 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 3.63
2,3-DIHYDROXYPROPYL (Z)-DOCOS-13-ENOATE MSI2A Regular 0.962 321.3151 [M+H-C3H8O3]+ 20 3.436 224110 0.782 Monoerucin 2,3-dihydroxypropyl (Z)-docos-13-enoate 5378924 PubChem C25H48O4 ZXNAIPHYBVMMPY-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCCCCCC(=O)OCC(CO)O 485 0.652 684 863 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 1.07
QUINOLINE-2,8-DIOL MSI2A Regular 1.8 162.0548 [M+H]+ 80 1.416 7756491 0.978 quinoline-2,8-diol quinoline-2,8-diol CHEBI:17715 ChEBI C9H7NO2 ZXZKYYHTWHJHFT-UHFFFAOYSA-N Oc1ccc2cccc(O)c2n1 658 0.777 928 944 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Quinolones and derivatives 2.12
L-METHIONYL-L-METHIONINE MSI2A InSource 8.771 474.1633 [M+H]+ 20 0.607 1815023 1 Met-Met L-methionyl-L-methionine CHEBI:74707 ChEBI C10H20N2O3S2 ZYTPOUNUXRBYGW-YUMQZZPRSA-N C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC 402 0.684 843 849 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.83
2-[2-[2-[2-[2-[2-[2-(2-OXIDANYLPROPOXY)PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPOXY]PROPAN-1-OL MSI2A InSource 1.048 309.2269 [M+H]+ 20 0.983 485574 0.944 PPG.8 2-[2-[2-[2-[2-[2-[2-(2-oxidanylpropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol 22051740 PubChem C24H50O9 ZZEANNAZZVVPKU-UHFFFAOYSA-N CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O 621 0.653 882 967 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 1.16
SPINACETIN 3-GENTIOBIOSIDE MSI2A InSource 8.004 671.1823 [M+H]+ 20 0.589 4130530 0.984 Spinacetin 3-gentiobioside LMPK12112901 LipidMaps C29H34O18 ZZNVCZGRNCQHCQ-VGVXESMJSA-N C=1(C(=C(C2=C(C1)OC(=C(C2=O)O[C@@H]3C(C([C@@H](C(O3)CO[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)O)O)OC)O 624 0.714 890 896 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 7.71
(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A Regular 4.239 204.0871 [M+H-C30H48O4]+ 20 2.012 4610105 0.689 (4Ar,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (4aR,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 75411913 PubChem C38H61NO9 ZZVZUHRMTUSANL-ZCPAVAOISA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4(C3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)O)C)C)C)CO)O)O 900 0.945 952 963 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 4.17
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID MSI2B Regular 1.458 275.2006 [M+H-3H2O]+ 40 2.978 608468 0.83 (11E,15Z)-9,10,13-Trihydroxy-11,15-octadecadienoic acid (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 23872026 PubChem C18H32O5 ADHVWICOFLYDST-MKZMYESJSA-N CC/C=CCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O 820 0.79 890 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 2.5
4-(2-PHENOXYETHOXY)ANILINE MSI2B Regular 4.417 136.0752 [M+H-C6H6O]+ 80 3.148 37840326 0.969 4-(2-Phenoxyethoxy)aniline 4-(2-phenoxyethoxy)aniline 4177311 PubChem C14H15NO2 AEUZGHQIEXOKBD-UHFFFAOYSA-N C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)N 600 0.654 708 787 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 1.83
(2S,3AR,7AS)-1-[(2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL]-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID MSI2B Regular 1.664 170.1175 [M+H-C13H15NO3]+ 40 2.386 2492952 0.96 Trandolaprilat (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid HMDB0060583 HMDB C22H30N2O5 AHYHTSYNOHNUSH-HXFGRODQSA-N C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O 706 0.68 750 797 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 4.65
HESPERETIN MSI2B Regular 5.154 303.0866 [M+H]+ 40 3.236 317362 0.846 Hesperetin (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one Hesperetin HMDB0005782 HMDB C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 485 0.675 747 864 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 4'-O-methylated flavonoids 1.9
LYS-PRO MSI2B Regular 13.811 244.165 [M+H]+ 20 2.085 686283 0.958 Lys-Pro CHEBI:74567 ChEBI C11H21N3O3 AIXUQKMMBQJZCU-IUCAKERBSA-N NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 899 0.882 939 981 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.23
VAL VAL LYS MSI2B Regular 12.916 345.2492 [M+H]+ 20 2.288 766470 0.959 Val Val Lys METLIN:17111 METLIN C16H32N4O4 AOILQMZPNLUXCM-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C(C)C)C(C)C 220 0.868 447 720 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.79
L-TYROSYL-L-LYSINE MSI2B Regular 13.525 310.1757 [M+H]+ 20 3.016 160312 0.736 Tyr-Lys L-tyrosyl-L-lysine CHEBI:75004 ChEBI C15H23N3O4 AOLHUMAVONBBEZ-STQMWFEESA-N NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 466 0.656 685 916 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.09
N,N-BIS(2-HYDROXYETHYL)DODECANAMIDE MSI2B Regular 12.892 106.0863 [M+H-C12H22O]+ 20 2.241 80914 0.855 Lauroyl diethanolamide N,N-bis(2-hydroxyethyl)dodecanamide HMDB0032358 HMDB C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCO)CCO 532 0.689 764 996 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 2.06
1-CYCLOPROPYL-6-FLUORO-BENZOTRIAZOLE MSI2B Regular 5.392 103.054 [M+H-CH2FN3]+ 40 1.003 8677096 0.966 1-Cyclopropyl-6-fluoro-1,2,3-benzotriazole 1-cyclopropyl-6-fluoro-benzotriazole 70699725 PubChem C9H8FN3 APVNCXZNFSZHQH-UHFFFAOYSA-N C1CC1N2C3=C(C=CC(=C3)F)N=N2 706 0.8 879 893 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzotriazoles Benzotriazoles 1.66
(1-METHYLPYRROLIDIN-3-YL)-(3-PYRIDYL)METHANONE MSI2B Regular 2.821 173.1067 [M+H-H2O]+ 80 3.481 3062140 0.77 (R,S)-1-Methyl-3-nicotinoylpyrrolidine (1-methylpyrrolidin-3-yl)-(3-pyridyl)methanone 4521351 PubChem C11H14N2O ARYQLVJXQFGHLA-UHFFFAOYSA-N CN1CCC(C1)C(=O)C2=CN=CC=C2 734 0.771 799 816 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 3.98
LPC(16:0) MSI2B Regular 5.221 496.3395 [M+H]+ 40 1.533 73884536 0.98 LysoPC(16:0) (2-{[(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium LPC(16:0) HMDB0010382 HMDB C24H50NO7P ASWBNKHCZGQVJV-HSZRJFAPSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 911 0.754 934 952 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.92
L-LYSYL-L-LEUCINE MSI2B Regular 12.568 260.1964 [M+H]+ 20 2.546 189854 0.97 Lys-Leu L-lysyl-L-leucine CHEBI:74561 ChEBI C12H25N3O3 ATIPDCIQTUXABX-UWVGGRQHSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O 699 0.68 772 917 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.11
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[4-(7-HYDROXY-4-OXO-4H-CHROMEN-3-YL)PHENOXY]OXANE-2-CARBOXYLIC ACID MSI2B Regular 1.049 255.0653 [M+H-C6H8O6]+ 40 3.133 202501 0.908 Daidzein 4'-O-glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid HMDB0041717 HMDB C21H18O10 ATUYSKUVHUPXBV-ZFORQUDYSA-N O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@@H]([C@H]1O)C(O)=O 339 0.654 695 834 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 5
PHENPROMETHAMINE MSI2B Regular 7.258 119.0854 [M+H-CH5N]+ 40 2.376 299916 1 phenpromethamine CHEBI:134771 ChEBI C10H15N AUFSOOYCQYDGES-UHFFFAOYSA-N CNCC(C)C1=CC=CC=C1 703 0.732 824 900 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropylamines Phenylpropylamines 3.32
N-(4-HYDROXY-3-METHYL-PHENYL)ACETAMIDE MSI2B Regular 3.917 166.0861 [M+H]+ 40 2.844 355387 0.796 Acetamide, N-(4-hydroxy-3-methylphenyl)- N-(4-hydroxy-3-methyl-phenyl)acetamide 85384 PubChem C9H11NO2 AVIDZQVUWISHES-UHFFFAOYSA-N CC1=C(C=CC(=C1)NC(=O)C)O 589 0.661 741 864 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 1.77
1-METHYLNIPECOTIC ACID MSI2B Regular 7.743 144.1017 [M+H]+ 40 2.285 8882505 0.931 1-Methylpiperidine-3-carboxylic Acid 1-methylnipecotic acid 2736937 PubChem C7H13NO2 AYIXGVABNMIOLK-UHFFFAOYSA-N CN1CCCC(C1)C(=O)O 728 0.787 834 870 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 6.14
N-BENZYL-1H-INDOLE-2-CARBOXAMIDE MSI2B Regular 7.892 118.0649 [M+H-C8H7NO]+ 40 2.066 776347 0.917 N-Benzyl-1H-indole-2-carboxamide N-benzyl-1H-indole-2-carboxamide 8023988 PubChem C16H14N2O AYMFXIQFBKQBGU-UHFFFAOYSA-N C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3N2 894 0.763 957 966 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 1.63
BOC-HIS-OH MSI2B Regular 13.225 156.0765 [M+H-C5H8O2]+ 20 0.666 18287818 0.968 BOC-HIS-OH 87308 PubChem C11H17N3O4 AYMLQYFMYHISQO-QMMMGPOBSA-N CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)O 802 0.957 982 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 6.16
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL MSI2B Regular 3.272 136.0756 [M+H-C2H6]+ 40 2.151 1561526 0.966 1-[4-(Dimethylamino)phenyl]ethanol 1-[4-(dimethylamino)phenyl]ethanol 220541 PubChem C10H15NO BANBVMGOUBOEHA-UHFFFAOYSA-N CC(C1=CC=C(C=C1)N(C)C)O 756 0.724 820 939 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 1.34
L-ISOLEUCYL-L-PROLINE MSI2B Regular 7.965 229.1545 [M+H]+ 20 0.871 261861141 0.961 Ile-Pro L-isoleucyl-L-proline CHEBI:74076 ChEBI C11H20N2O3 BBIXOODYWPFNDT-CIUDSAMLSA-N CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 826 0.906 986 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 5.43
CER 18:1;2O/18:2 MSI2B Regular 0.948 562.5184 [M+H]+ 20 1.544 6851136 0.95 Cer 18:1;2O/18:2 MDLB:0080913 MS-DIAL LipidBlast C36H67NO3 BCBBDQYDGOWPQS-GHSVNOJVNA-N CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCC=C/CC=C/CCCCC 840 0.872 900 951 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 2.23
2-(2,4-DICHLORO-3-METHYL-PHENOXY)-N-PHENYL-PROPIONAMIDE MSI2B Regular 4.871 148.0755 [M+H-C7H6Cl2O]+ 40 2.846 1354631 0.9 Clomeprop 2-(2,4-dichloro-3-methyl-phenoxy)-N-phenyl-propionamide 93482 PubChem C16H15Cl2NO2 BDQWWOHKFDSADC-UHFFFAOYSA-N CC1=C(C=CC(=C1Cl)OC(C)C(=O)NC2=CC=CC=C2)Cl 802 0.785 850 868 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 1.81
(1R,4AR,4BS,6AS,9R,10R,10AS)-1-(CARBOXYMETHYL)-2-(1-CARBOXY-1-METHYL-ETHYL)-10-HYDROXY-1,4A,4B,9,10-PENTAMETHYL-3,4,5,6,7,8,9,10A,12,12A-DECAHYDRO-2H-CHRYSENE-6A-CARBOXYLIC ACID MSI2B Regular 1.137 455.3152 [M+H-CH4O3]+ 20 4.603 5967747 0.516 (1R,4Ar,4bS,6aS,9R,10R,10aS)-1-(carboxymethyl)-2-(2-carboxypropan-2-yl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid (1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxymethyl)-2-(1-carboxy-1-methyl-ethyl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid 129008864 PubChem C30H46O7 BGDQNRGNCKACFK-QSCFBMDYSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC([C@]4(C)CC(=O)O)C(C)(C)C(=O)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O 543 0.651 587 798 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids 16-oxosteroids 3.95
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-DOCOSA-7,10,13,16,19-PENTAENOYLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.27 570.3547 [M+H]+ 20 1.662 704207 1 LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)) (2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010403 HMDB C30H52NO7P BIEOSECQPGGZMF-NAIWXXGBSA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CCCCCC(=O)OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 353 0.732 715 997 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.73
3-HYDROXY-L-PROLINE MSI2B Regular 10.289 132.0651 [M+H]+ 20 1.733 1797606 0.404 3-hydroxy-L-proline 3-hydroxy-L-proline CHEBI:20056 ChEBI C5H9NO3 BJBUEDPLEOHJGE-BKLSDQPFSA-N OC1CCN[C@@H]1C(O)=O 336 0.739 553 787 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 7.8
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE MSI2B Regular 1.175 144.0476 [M+H]+ 40 2.229 2534847 0.913 5-(2-Hydroxyethyl)-4-methylthiazole 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol 5-(2-Hydroxyethyl)-4-methylthiazole HMDB0032985 HMDB C6H9NOS BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(CCO)SC=N1 958 0.871 974 983 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 4,5-disubstituted thiazoles 2.5
PC O-20:3 MSI2B Regular 5.028 546.3547 [M+H]+ 20 0.576 3112503 1 PC O-20:3 MDLB:0375841 MS-DIAL LipidBlast C28H52NO7P BLELCRPIGKRWIH-ORZIMQNZNA-N CCCC(=O)OC(COCCCCCCC=C/CC=C/CC=C/CC)COP([O-])(=O)OCC[N+](C)(C)C 566 0.779 963 990 LipidBlast-Pos NA NA NA NA NA 3.52
2-AMINO-1-CYANO-5,6,7,8-TETRAHYDROINDOLIZINE-3-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 7.017 234.1235 [M+H]+ 40 3.459 3270576 0.898 Ethyl 2-amino-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxylate 2-amino-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxylic acid ethyl ester 741278 PubChem C12H15N3O2 BLIODJPMVYMPJT-UHFFFAOYSA-N CCOC(=O)C1=C(C(=C2N1CCCC2)C#N)N 420 0.734 582 651 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Pyrrole carboxylic acids and derivatives Pyrrole carboxylic acids and derivatives 1.9
CER(D18:1/2:0) MSI2B Regular 1.105 324.2896 [M+H-H2O]+ 20 3.032 714542 0.822 Cer(d18:1/2:0) N-(acetyl)-sphing-4-enine Cer(d18:1/2:0) LMSP02010014 LipidMaps C20H39NO3 BLTCBVOJNNKFKC-QUDYQQOWSA-N C(=C/CCCCCCCCCCCCC)[C@@H](O)[C@@H](NC(C)=O)CO 640 0.66 804 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 2.2
N,N-DIISOBUTYLTHIOCARBAMIC ACID S-ETHYL ESTER MSI2B Regular 5.174 156.1382 [M+H-C2H6S]+ 40 1.652 596619 0.978 Butylate N,N-diisobutylthiocarbamic acid S-ethyl ester 16181 PubChem C11H23NOS BMTAFVWTTFSTOG-UHFFFAOYSA-N CCSC(=O)N(CC(C)C)CC(C)C 311 0.696 612 999 NIST17 MSMS Organic compounds Organosulfur compounds Thiocarbonyl compounds Thiocarbamic acid derivatives Thiocarbamic acid derivatives 1.87
3-(2-METHYLPYRAZOL-3-YL)PROPIONIC ACID MSI2B Regular 5.248 155.0814 [M+H]+ 20 1.062 19286730 0.952 3-(1-Methyl-1H-pyrazol-5-yl)propanoic acid 3-(2-methylpyrazol-3-yl)propionic acid 19622632 PubChem C7H10N2O2 BNIMNWBBWQHMIM-UHFFFAOYSA-N CN1C(=CC=N1)CCC(=O)O 641 0.891 841 842 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 2.22
PRO GLY PRO MSI2B Regular 11.513 270.1459 [M+H]+ 20 2.404 104182 0.69 Pro Gly Pro METLIN:20843 METLIN C12H19N3O4 BRPMXFSTKXXNHF-UHFFFAOYSA-N C1C(NCC1)C(=O)NCC(=O)N2C(CCC2)C(=O)O 678 0.689 731 913 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 8.09
2-(3-OXIDANYLPROPYL)ISOINDOLE-1,3-DIONE MSI2B Regular 3.734 206.081 [M+H]+ 20 1.598 3388224 0.605 N-(3-Hydroxypropyl)phthalimide 2-(3-oxidanylpropyl)isoindole-1,3-dione 70160 PubChem C11H11NO3 BSMILTTURCQDGJ-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)N(C2=O)CCCO 315 0.689 701 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Phthalimides 2.13
2-AMINO-2-CYCLOPROPYL-ACETIC ACID MSI2B Regular 5.623 116.0701 [M+H]+ 20 1.639 1237078 0.582 Amino-cyclopropyl-acetic acid 2-amino-2-cyclopropyl-acetic acid 4112250 PubChem C5H9NO2 BUSBCPMSNBMUMT-UHFFFAOYSA-N C1CC1C(C(=O)O)N 434 0.777 603 788 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 9.54
PIPERIDINE-3-CARBOXAMIDE MSI2B Regular 9.965 129.102 [M+H]+ 40 2.35 256842 0.909 nipecotamide piperidine-3-carboxamide CHEBI:60116 ChEBI C6H12N2O BVOCPVIXARZNQN-UHFFFAOYSA-N NC(=O)C1CCCNC1 502 0.651 728 890 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 7.68
2-METHOXY-3,5-DIMETHYLPYRAZINE MSI2B Regular 8.686 111.0913 [M+H-CO]+ 20 0.581 905482 0.858 2-Methoxy-3,5-dimethylpyrimidine 2-methoxy-3,5-dimethylpyrazine HMDB0040911 HMDB C7H10N2O BXKLSVWRSUPMBO-UHFFFAOYSA-N COC1=C(C)N=C(C)C=N1 260 0.858 775 926 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Methoxypyrazines 1.7
1-[2-(ETHOXYMETHYL)-4-IMINO-1H,4H,5H-IMIDAZO[4,5-C]QUINOLIN-1-YL]-2-METHYLPROPAN-2-OL MSI2B Regular 3.486 251.1288 [M+H-C2H8O2]+ 80 4.367 2312264 0.48 Resiquimod 1-[2-(ethoxymethyl)-4-imino-1H,4H,5H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol DB06530 DrugBank C17H22N4O2 BXNMTOQRYBFHNZ-UHFFFAOYSA-N CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1NC2=N 450 0.713 618 679 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Imidazoquinolines Imidazoquinolines 2.05
5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONE MSI2B Regular 8.766 175.1228 [M+H-H2O]+ 40 3.58 19454029 0.971 5-(methylamino)-1-pyridin-3-ylpentan-1-one 5-(methylamino)-1-(3-pyridyl)pentan-1-one 4244901 PubChem C11H16N2O CABKJAOHYYCHBY-UHFFFAOYSA-N CNCCCCC(=O)C1=CN=CC=C1 740 0.68 729 777 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 4.37
5-(TRIMETHYLAMMONIO)VALERATE MSI2B Regular 3.639 160.133 [M+H]+ 20 1.438 864310 0.979 delta-Valerobetaine 5-(trimethylammonio)valerate 14274897 PubChem C8H17NO2 CDLVFVFTRQPQFU-UHFFFAOYSA-N C[N+](C)(C)CCCCC(=O)[O-] 491 0.752 889 967 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 6.18
2-(4-CUMYLPHENOXY)ACETOHYDRAZIDE MSI2B Regular 6.248 119.0851 [M+H-C8H10N2O2]+ 20 0.874 2999499 0.973 2-[4-(1-Methyl-1-phenylethyl)phenoxy]acetohydrazide 2-(4-cumylphenoxy)acetohydrazide 4522448 PubChem C17H20N2O2 CDPDTMZORKWRDY-UHFFFAOYSA-N CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OCC(=O)NN 598 0.889 946 970 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 2.03
1-(4-IODOPHENYL)PIPERAZINE MSI2B Regular 9.917 120.0806 [M+H-C2H4IN]+ 40 1.68 2232501 0.943 1-(4-Iodophenyl)piperazine 1-(4-iodophenyl)piperazine 4147845 PubChem C10H13IN2 CFZRRGPCDUOJHX-UHFFFAOYSA-N C1CN(CCN1)C2=CC=C(C=C2)I 734 0.801 870 930 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.38
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-DIMETHYLHEX-4-ENYL]-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2B Regular 6.822 367.3363 [M+H-H2O]+ 40 3.271 1086361 0.983 cholesta-8,24-dien-3b-ol (3S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 20849432 PubChem C27H44O CGSJXLIKVBJVRY-QCVBKAFJSA-N C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C 891 0.881 924 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.13
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2B Regular 1.528 140.0339 [M+H]+ 80 2.182 3697512 0.906 4-Hydroxynicotinic acid 4-keto-1H-pyridine-3-carboxylic acid 69113 PubChem C6H5NO3 CHCUBGPSZDGABM-UHFFFAOYSA-N C1=CNC=C(C1=O)C(=O)O 887 0.872 950 984 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.67
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 1.168 345.0611 [M+H-C6H8O6]+ 40 4.046 1964229 0.592 (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(9-hydroxy-8-keto-7-methoxy-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]tetrahydropyran-2-carboxylic acid 10896620 PubChem C23H20O14 CHIQYVBCRPLTQS-QJAHINBCSA-N COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O 800 0.841 870 923 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 6.23
(2E)-N-[2-(4-METHOXYPHENYL)ETHYL]-3-PHENYLPROP-2-ENAMIDE MSI2B Regular 7.681 131.0488 [M+H-C9H13NO]+ 20 0.171 12761581 0.984 pisoniamide (2E)-N-[2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide CHEBI:67367 ChEBI C18H19NO2 CHPUDVNXYIZPKX-FMIVXFBMSA-N COc1ccc(CCNC(=O)C=Cc2ccccc2)cc1 424 0.926 970 983 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides Cinnamic acid amides 1.5
1-(2,5-DIMETHOXYPHENYL)-3-PROPYL-THIOUREA MSI2B Regular 5.241 154.0861 [M+H-C4H7NS]+ 40 2.388 29208478 0.976 1-(2,5-Dimethoxyphenyl)-3-propylthiourea 1-(2,5-dimethoxyphenyl)-3-propyl-thiourea 3490298 PubChem C12H18N2O2S CIHQGCMTNXGTCT-UHFFFAOYSA-N CCCNC(=S)NC1=C(C=CC(=C1)OC)OC 525 0.669 814 854 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 1.88
MALVIN MSI2B Regular 1.162 331.0813 [Cat-C12H20O10]+ 40 4.058 6997456 0.839 malvin 3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-5-yl beta-D-glucopyranoside Malvin CHEBI:75030 ChEBI C29H35O17 CILLXFBAACIQNS-BTXJZROQSA-O COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 564 0.702 705 758 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Anthocyanidin-5-O-glycosides 7.98
JERVINE MSI2B Regular 5.302 426.3011 [M+H]+ 40 3.788 681466 0.936 Jervine CHEBI:6088 ChEBI C27H39NO3 CLEXYFLHGFJONT-DNMILWOZSA-N C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C 618 0.709 765 789 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Jerveratrum-type alkaloids 3.21
(1R,2R,3S,5R)-3-BENZOYLOXY-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID MSI2B Regular 2.077 154.0861 [M+H-C7H6O2]+ 40 2.887 588801 0.851 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, (1R,2R,3S,5S)- (1R,2R,3S,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid 13475820 PubChem C15H17NO4 CMYJDRSCSOXYHG-FVCCEPFGSA-N C1C[C@@H]2[C@H]([C@H](C[C@@H]1N2)OC(=O)C3=CC=CC=C3)C(=O)O 734 0.679 795 854 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 4.02
SUCCINIC ACID O1-METHYL ESTER O4-[[(5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHYL] ESTER MSI2B Regular 3.536 271.242 [M+H-C5H8O4]+ 40 3.094 472125 0.97 1-O-Methyl 4-O-[[(5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate succinic acid O1-methyl ester O4-[[(5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] ester 23757247 PubChem C25H38O4 CNEWEMXPRRKCTL-ZTHVCKICSA-N C[C@]12CCC3[C@@]4(CCC[C@@](C4CCC3(C1)C=C2)(C)COC(=O)CCC(=O)OC)C 852 0.818 885 952 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.29
[3-(2-PHENOXYETHOXY)PHENYL]AMINE MSI2B Regular 3.971 230.1175 [M+H]+ 40 2.858 1888345 0.903 3-(2-Phenoxyethoxy)aniline [3-(2-phenoxyethoxy)phenyl]amine 4189285 PubChem C14H15NO2 CNHROMZTZVDFGK-UHFFFAOYSA-N C1=CC=C(C=C1)OCCOC2=CC=CC(=C2)N 625 0.694 760 862 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 1.86
LPC O-20:1 MSI2B Regular 5.326 536.4077 [M+H]+ 40 1.703 2706530 0.98 LPC O-20:1 MDLB:0316152 MS-DIAL LipidBlast C28H58NO6P COFYPCHRMVFZHB-SEYXRHQNNA-N CCCCCCCCC=C/CCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 632 0.695 756 913 LipidBlast-Pos 3.7
1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONE MSI2B Regular 4.942 201.1019 [M+H]+ 80 3.739 61009913 0.752 1-methyl-2,3,4,9-tetrahydro-beta-carbolin-7-one 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one 5353656 PubChem C12H12N2O CRQDWQWZCNKKAC-UHFFFAOYSA-N CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1 534 0.659 633 770 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 1.56
3-(5-ISOBUTYL-3,6-DIKETO-PIPERAZIN-2-YL)PROPIONIC ACID MSI2B Regular 10.324 243.1333 [M+H]+ 20 2.488 338329 0.917 3-[5-(2-Methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid 3-(5-isobutyl-3,6-diketo-piperazin-2-yl)propionic acid 86178349 PubChem C11H18N2O4 CSRXCVLPMJBQIM-UHFFFAOYSA-N CC(C)CC1C(=O)NC(C(=O)N1)CCC(=O)O 807 0.841 858 983 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Cyclic carboximidic acids 3.52
9Z,11E,13E-OCTADECATRIENOIC ACID MSI2B Regular 6.74 279.2314 [M+H]+ 20 3.183 237102 0.894 alpha-eleostearic acid 9Z,11E,13E-octadecatrienoic acid LMFA01030147 LipidMaps C18H30O2 CUXYLFPMQMFGPL-WPOADVJFSA-N C(/C=CC=CC=CCCCC)CCCCCCC(O)=O 521 0.762 734 813 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1.52
8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-OL MSI2B Regular 4.917 142.1225 [M+H]+ 80 2.993 145652 0.749 Tropine 8-methyl-8-azabicyclo[3.2.1]octan-3-ol 8424 PubChem C8H15NO CYHOMWAPJJPNMW-UHFFFAOYSA-N CN1C2CCC1CC(C2)O 368 0.715 629 713 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 3.13
1-(CYANOMETHYL)CYCLOHEXANECARBONITRILE MSI2B Regular 6.316 122.0963 [M+H-HCN]+ 40 2.277 708011 0.953 1-(Cyanomethyl)cyclohexanecarbonitrile 1-(cyanomethyl)cyclohexanecarbonitrile 10920666 PubChem C9H12N2 CYMZDPHCBAWUHZ-UHFFFAOYSA-N C1CCC(CC1)(CC#N)C#N 605 0.725 733 740 NIST17 MSMS 2.14
N-METHYLHISTIDINE MSI2B Regular 8.665 170.0922 [M+H]+ 40 2.615 1414406 0.946 N(alpha)-methyl-L-histidine N-methyl-L-histidine N-methylhistidine CHEBI:50601 ChEBI C7H11N3O2 CYZKJBZEIFWZSR-LURJTMIESA-N CN[C@@H](Cc1c[nH]cn1)C(O)=O 641 0.694 749 903 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 10.18
2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDE MSI2B Regular 5.799 188.0836 [M+H-HCN]+ 40 2.708 235315 0.922 2-Chloro-N-(1-cyanocycloheptyl)acetamide 2-chloro-N-(1-cyanocycloheptyl)acetamide 12945476 PubChem C10H15ClN2O CZNVYLAMYMEXHO-UHFFFAOYSA-N C1CCCC(CC1)(C#N)NC(=O)CCl 419 0.662 669 770 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 2.07
PHENIBUT MSI2B Regular 6.045 180.1016 [M+H]+ 40 2.137 43277253 0.977 phenibut CHEBI:136039 ChEBI C10H13NO2 DAFOCGYVTAOKAJ-UHFFFAOYSA-N C(CC(O)=O)(CN)C1=CC=CC=C1 868 0.796 928 954 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 5.01
L-ARGINYL-L-VALINE MSI2B Regular 13.115 274.1871 [M+H]+ 40 0.529 1612110 0.876 Arg-Val L-arginyl-L-valine CHEBI:73823 ChEBI C11H23N5O3 DAQIJMOLTMGJLO-YUMQZZPRSA-N CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O 368 0.765 945 965 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12
2-AMINOETHYL [(2R)-2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] PHOSPHATE MSI2B Regular 5.741 478.293 [M+H]+ 20 0.06 7819140 0.99 2-Aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate 2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] phosphate 134726037 PubChem C23H43NO7P DBHKHNGBVGWQJE-USWSLJGRSA-M CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)O 606 0.77 994 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 4.46
1-(4-ETHYLPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2B Regular 4.273 216.1017 [M+H-H2O]+ 40 3.17 2225049 0.841 1-(4-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid 1-(4-ethylphenyl)-5-keto-pyrrolidine-3-carboxylic acid 2900602 PubChem C13H15NO3 DFTUTKZCUVWXKB-UHFFFAOYSA-N CCC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O 662 0.683 771 826 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 1.63
(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2B Regular 11.449 366.1388 [M+H-C30H48O3]+ 20 2.382 429607 0.963 (4As,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 132353274 PubChem C44H71NO13 DGJYXRGKFXEUEM-AUGOGHCDSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O 842 0.801 902 983 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 5.29
6-METHYLPYRIDIN-3-OL MSI2B Regular 5.186 110.0597 [M+H]+ 80 2.334 5136707 0.984 5-Hydroxy-2-methylpyridine 6-methylpyridin-3-ol 14275 PubChem C6H7NO DHLUJPLHLZJUBW-UHFFFAOYSA-N CC1=NC=C(C=C1)O 523 0.731 723 740 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 3.25
1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID MSI2B Regular 4.338 124.0754 [M+H-H2O]+ 80 1.839 111825533 0.961 Arecaidine 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid HMDB0030352 HMDB C7H11NO2 DNJFTXKSFAMXQF-UHFFFAOYSA-N CN1CCC=C(C1)C(O)=O 545 0.701 831 873 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 5.75
2-(2,4-DINITROANILINO)-4-(METHYLTHIO)BUTYRIC ACID MSI2B Regular 15.229 133.0312 [M+H-C6H5O4N3]+ 20 2.229 155234 0.703 DNP-DL-methionine 2-(2,4-dinitroanilino)-4-(methylthio)butyric acid 97001 PubChem C11H13N3O6S DOHZIJDJOSBJFP-UHFFFAOYSA-N CSCCC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] 205 0.727 684 908 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 4.19
2-(HEXADECANOYLOXY)-3-HYDROXYPROPYL (9Z)-OCTADEC-9-ENOATE MSI2B Regular 6.242 339.2891 [M+H-C16H32O2]+ 20 3.006 224914 0.911 1-oleoyl-2-palmitoylglycerol 2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate CHEBI:76065 ChEBI C37H70O5 DOZKMFVMCATMEH-ZCXUNETKSA-N CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=C/CCCCCCCC 521 0.808 711 863 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 1.22
4-KETO-4-[3-METHYL-5-(5,6,7-TRIHYDROXY-1,2,4A,5-TETRAMETHYL-DECALIN-1-YL)PENTOXY]BUTYRIC ACID MSI2B Regular 1.044 389.2691 [M+H-3H2O]+ 40 3.567 590800 0.625 4-[3-Methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid 4-keto-4-[3-methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-decalin-1-yl)pentoxy]butyric acid 60208904 PubChem C24H42O7 DQOOFQPFNNGTHL-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC(C)CCOC(=O)CCC(=O)O)CC(C(C2(C)O)O)O)C 631 0.679 729 878 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 3.24
2-HYDROXYADENINE MSI2B Regular 6.629 303.1057 [2M+H]+ 20 0 1714355 0.987 2-Hydroxyadenine 6-amino-7H-purin-2-ol 2-hydroxyadenine HMDB0000403 HMDB C5H5N5O DRAVOWXCEBXPTN-UHFFFAOYSA-N NC1=NC(O)=NC2=C1NC=N2 607 0.681 997 998 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 5.06
(4E,6E)-3-(4-FORMYLANILINO)-8-HYDROXY-OCTA-4,6-DIENOIC ACID MSI2B Regular 4.244 216.1019 [M+H-C2H4O2]+ 80 3.902 14115651 0.833 (4E,6E)-3-(4-Formylanilino)-8-hydroxyocta-4,6-dienoic acid (4E,6E)-3-(4-formylanilino)-8-hydroxy-octa-4,6-dienoic acid 44715362 PubChem C15H17NO4 DRKWUQGWCYRVJI-ZPUQHVIOSA-N C1=CC(=CC=C1C=O)NC(CC(=O)O)/C=C/C=C/CO 654 0.706 735 762 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.51
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID MSI2B Regular 11.343 229.1179 [M+H]+ 40 2.083 16798419 0.807 (2S)-3-Methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (2S)-2-[[(2R)-5-ketoprolyl]amino]-3-methyl-butyric acid 28191825 PubChem C10H16N2O4 DTSWLLBBGHRXQH-SVRRBLITSA-N CC(C)[C@@H](C(=O)O)NC(=O)[C@H]1CCC(=O)N1 462 0.677 724 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 7.73
VINYLPYRAZINE MSI2B Regular 11.925 115.1226 [M+H]+ 20 1.986 313292 0.713 Vinylpyrazine FDB011429 FoodDB C6H6N2 DXOHZOPKNFZZAD-UHFFFAOYSA-N C=CC1=NC=CN=C1 563 0.671 881 969 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 3.61
L-TRYPTOPHYL-L-PROLINE MSI2B Regular 7.993 302.1503 [M+H]+ 20 2.579 1147471 0.776 Trp-Pro L-tryptophyl-L-proline CHEBI:141449 ChEBI C16H19N3O3 DXYQIGZZWYBXSD-JSGCOSHPSA-N C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3 812 0.817 877 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.62
L-METHIONYL-L-PROLINE MSI2B Regular 8.727 247.1103 [M+H]+ 20 2.034 242579 0.911 Met-Pro L-methionyl-L-proline CHEBI:73612 ChEBI C10H18N2O3S DZMGFGQBRYWJOR-YUMQZZPRSA-N CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 724 0.84 900 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 5.96
L-PHENYLALANYL-L-LYSINE MSI2B Regular 12.656 294.1812 [M+H]+ 40 2.17 135490 0.863 Phe-Lys L-phenylalanyl-L-lysine CHEBI:141443 ChEBI C15H23N3O3 FADYJNXDPBKVCA-STQMWFEESA-N C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CCCCN 685 0.676 861 942 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.77
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID MSI2B Regular 6.889 199.1481 [M+H-2H2O]+ 40 2.489 277925 1 valerenic acid (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid CHEBI:9921 ChEBI C15H22O2 FEBNTWHYQKGEIQ-SUKRRCERSA-N [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(/C)C(O)=O 707 0.735 838 876 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1.51
4-[3-[2-(DIMETHYLAMINO)-2-OXOETHYL]-6-METHYL-2-IMIDAZO[1,2-A]PYRIDINYL]BENZOIC ACID MSI2B Regular 2.942 338.1501 [M+H]+ 40 2.431 17893673 0.972 Zolpidem Carboxylic Acid 4-[3-[2-(dimethylamino)-2-oxoethyl]-6-methyl-2-imidazo[1,2-a]pyridinyl]benzoic acid 11966044 PubChem C19H19N3O3 FELZONDEFBLTSP-UHFFFAOYSA-N CC1=CN2C(=NC(=C2CC(=O)N(C)C)C3=CC=C(C=C3)C(=O)O)C=C1 922 0.831 948 954 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Phenylimidazoles 1.65
GLIOTOXIN MSI2B Regular 6.078 263.1024 [M+H-S2]+ 20 0.611 9495984 0.969 gliotoxin (3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione Gliotoxin CHEBI:5385 ChEBI C13H14N2O4S2 FIVPIPIDMRVLAY-RBJBARPLSA-N [H][C@@]12[C@@H](O)C=CC=C1C[C@@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23 507 0.669 929 994 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Gliotoxins 4.8
N(2)-ACETYL-N-METHYLGLYCINAMIDE MSI2B Regular 4.101 113.0705 [M+H-H2O]+ 20 1.507 6642324 0.972 N-acetylglycine-N-methylamide N(2)-acetyl-N-methylglycinamide CHEBI:74101 ChEBI C5H10N2O2 FJMAXCRRCJSCIE-UHFFFAOYSA-N CNC(=O)CNC(C)=O 552 0.668 925 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 6.54
4-METHYLPYRIDINE MSI2B Regular 3.847 94.0647 [M+H]+ 80 1.461 164676 0.719 4-methylpyridine 4-methylpyridine CHEBI:32547 ChEBI C6H7N FKNQCJSGGFJEIZ-UHFFFAOYSA-N Cc1ccncc1 258 0.735 831 889 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 1.6
L-LYSYL-L-ISOLEUCINE MSI2B Regular 12.669 260.1964 [M+H]+ 20 2.198 962328 0.771 Lys-Ile L-lysyl-L-isoleucine CHEBI:74559 ChEBI C12H25N3O3 FMIIKPHLJKUXGE-GUBZILKMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O 928 0.823 951 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9
NOTOGINSENOSIDE R2 MSI2B Regular 1.022 423.3615 [M+H-C11H24O12]+ 20 3.932 6252231 0.59 Notoginsenoside R2 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol HMDB0035362 HMDB C41H70O13 FNIRVWPHRMMRQI-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O 695 0.78 752 917 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 4.28
2'-O-METHYLADENOSINE MSI2B Regular 5.012 282.1193 [M+H]+ 40 2.087 5237133 0.883 cordysinin B 2'-O-methyladenosine 2'-O-Methyladenosine CHEBI:69426 ChEBI C11H15N5O4 FPUGCISOLXNPPC-IOSLPCCCSA-N CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12 788 0.737 891 952 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 6.72
2-[BIS(2-HYDROXYETHYL)AMINO]ACETIC ACID MSI2B Regular 9.924 164.0919 [M+H]+ 20 1.938 227144 0.845 Bicine 2-[bis(2-hydroxyethyl)amino]acetic acid HMDB0011727 HMDB C6H13NO4 FSVCELGFZIQNCK-UHFFFAOYSA-N OCCN(CCO)CC(O)=O 656 0.733 859 927 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 11.77
(1R,4AR,6AR,7S)-1-HYDROXY-2-KETO-7,8-DIMETHYL-1-METHYLOL-4,4A,6A,7-TETRAHYDROPENTALENO[1,6A-C]PYRAN-5-CARBOXYLIC ACID MSI2B Regular 1.182 249.112 [M+H-CH2O2]+ 40 3.032 197552 0.865 Pentalenolactone O (1R,4aR,6aR,7S)-1-hydroxy-2-keto-7,8-dimethyl-1-methylol-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid 10357087 PubChem C15H18O6 FWDDYLWFBHUEKH-QXGHTHNXSA-N C[C@H]1[C@H]2C=C([C@H]3C2(C=C1C)[C@](C(=O)OC3)(CO)O)C(=O)O 541 0.677 753 860 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 3.02
(1S,2R,8R,8AR)-OCTAHYDROINDOLIZINE-1,2,8-TRIOL MSI2B Regular 2.627 174.1122 [M+H]+ 40 3.674 10717634 0.686 Tridolgosir (1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol DB02034 DrugBank C8H15NO3 FXUAIOOAOAVCGD-WCTZXXKLSA-N [H][C@@]1(O)CN2CCC[C@@]([H])(O)[C@]2([H])[C@]1([H])O 508 0.665 605 823 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indolizidines NA Indolizidines 6.41
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-HYDROXY-1,5-DIMETHYL-HEXYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2B Regular 6.411 385.3473 [M+H-H2O]+ 40 3.126 1848601 0.985 (25s)-26-hydroxycholesterol (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 13873476 PubChem C27H46O2 FYHRJWMENCALJY-VICXTREFSA-N C[C@@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO 938 0.893 948 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 1.16
7-METHYLGUANINE MSI2B Regular 4.796 166.0722 [M+H]+ 40 2.379 3291406 0.974 7-Methylguanine 2-amino-7-methyl-6,7-dihydro-3H-purin-6-one 7-Methylguanine HMDB0000897 HMDB C6H7N5O FZWGECJQACGGTI-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N=C(N)N2 868 0.836 921 986 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 2.9
2-ISOBUTYLMALONIC ACID DIMETHYL ESTER MSI2B Regular 6.264 107.0489 [M+H-C2H10O3]+ 40 1.796 389492 0.96 Dimethyl isobutylmalonate 2-isobutylmalonic acid dimethyl ester 170218 PubChem C9H16O4 GAZFDPSEEIVCEX-UHFFFAOYSA-N CC(C)CC(C(=O)OC)C(=O)OC 665 0.739 898 964 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.28
2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 1.094 415.3212 [M+H-C12H22O11]+ 40 3.774 1566081 0.614 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(19-hydroxy-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 2-methylol-6-[[3,4,5-trihydroxy-6-(19-hydroxy-4',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl)oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol 45359939 PubChem C39H64O14 GBYKVABARNJGJA-UHFFFAOYSA-N CC1CCOC2(C1)C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C 813 0.819 854 932 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 4.37
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE MSI2B Regular 3.927 229.0858 [M+H-C2O2]+ 40 3.643 3133944 0.39 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one HMDB0132850 HMDB C16H12O5 GCWOYVFHJDNKIN-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O 544 0.692 702 847 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 4'-O-methylisoflavones 1.4
PC O-16:0 MSI2B Regular 5.22 496.3398 [M+H]+ 20 0.424 132238600 0.978 PC O-16:0 MDLB:0374199 MS-DIAL LipidBlast C24H50NO7P GDMHMXIBVHRZGP-UHFFFAOYNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC 579 0.855 973 990 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.74
3-KETO-3-(P-TOLYL)PROPIONIC ACID ETHYL ESTER MSI2B Regular 9.125 119.0489 [M+H-C4H8O2]+ 40 2.233 166213 0.965 Ethyl 3-(4-methylphenyl)-3-oxopropanoate 3-keto-3-(p-tolyl)propionic acid ethyl ester 292637 PubChem C12H14O3 GEQMJBPKCOZHMV-UHFFFAOYSA-N CCOC(=O)CC(=O)C1=CC=C(C=C1)C 636 0.657 732 931 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 1.33
L-VALYL-L-PROLINE MSI2B Regular 9.014 215.1387 [M+H]+ 20 0.403 24381863 0.978 Val-Pro L-valyl-L-proline CHEBI:73701 ChEBI C10H18N2O3 GIAZPLMMQOERPN-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 307 0.736 634 650 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.15
QUINOLINIC ACID MSI2B Regular 3.252 124.0387 [M+H-CO2]+ 80 1.983 202762372 0.958 Quinolinic acid pyridine-2,3-dicarboxylic acid Quinolinic acid HMDB0000232 HMDB C7H5NO4 GJAWHXHKYYXBSV-UHFFFAOYSA-N OC(=O)C1=CC=CN=C1C(O)=O 875 0.826 967 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.74
2-(2-CHLOROPHENYL)-2-(6,7-DIHYDRO-4H-THIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER MSI2B Regular 0.903 322.0663 [M+H]+ 40 2.122 314413522 0.971 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester CHEBI:103977 ChEBI C16H16ClNO2S GKTWGGQPFAXNFI-UHFFFAOYSA-N COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 957 0.859 966 970 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 2.9
(2-{[(2R)-2-HYDROXY-3-[(8Z,11Z,14Z,17Z)-ICOSA-8,11,14,17-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.096 544.3396 [M+H]+ 20 0.399 6453591 0.99 LysoPC(20:4(8Z,11Z,14Z,17Z)) (2-{[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010396 HMDB C28H50NO7P GOMVPVRDBLLHQC-VEJNOCSESA-N CCC=C/CC=C/CC=C/CC=C/CCCCCCC(=O)OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 232 0.883 870 871 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.66
2-[6-[(4-HYDROXY-3-METHYL-BUT-2-ENYL)AMINO]PURIN-9-YL]-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI2B Regular 7.327 352.1613 [M+H]+ 20 0.522 9446063 0.978 trans-Zeatinriboside 2-[6-[(4-hydroxy-3-methyl-but-2-enyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol 5529 PubChem C15H21N5O5 GOSWTRUMMSCNCW-UHFFFAOYSA-N CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO 270 0.815 863 864 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 5.4
4-TERT-BUTYL-N-ISOPROPYL-BENZAMIDE MSI2B Regular 3.387 164.1066 [M+H-C4H8]+ 20 0.062 26080135 0.997 4-Tert-butyl-n-isopropylbenzamide 4-tert-butyl-N-isopropyl-benzamide 241014 PubChem C14H21NO GPHNMBVGSGNQDX-UHFFFAOYSA-N CC(C)NC(=O)C1=CC=C(C=C1)C(C)(C)C 321 0.673 871 872 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.46
2-(3-PYRIDYL)PYRROLIDINE-1-CARBALDEHYDE MSI2B Regular 3.344 159.091 [M+H-H2O]+ 80 3.161 3638679 0.759 Nornicotine, N-formyl 2-(3-pyridyl)pyrrolidine-1-carbaldehyde 528369 PubChem C10H12N2O GQLSEYOOXBRDFZ-UHFFFAOYSA-N C1CC(N(C1)C=O)C2=CN=CC=C2 695 0.791 805 829 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 2.2
MGDG 16:1_18:1 MSI2B Regular 1.262 772.5937 [M+NH4]+ 20 1.877 4553922 0.992 MGDG 16:1_18:1 MDLB:0317179 MS-DIAL LipidBlast C43H78O10 GSYLWKOSYBRFHP-LJSPAGPLNA-N CCCCCCCCC=C/CCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=C/CCCCCC 607 0.675 758 961 LipidBlast-Pos 2.74
2-MORPHOLINOBENZALDEHYDE MSI2B Regular 4.015 192.1019 [M+H]+ 40 2.879 675183 0.917 2-Morpholinobenzaldehyde 2-morpholinobenzaldehyde 2737010 PubChem C11H13NO2 GTTAEWVBVHSDLX-UHFFFAOYSA-N C1COCCN1C2=CC=CC=C2C=O 650 0.705 777 818 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 1.71
L-VALYL-L-THREONINE MSI2B Regular 10.296 219.1336 [M+H]+ 20 1.053 917442 0.919 Val-Thr L-valyl-L-threonine CHEBI:90330 ChEBI C9H18N2O4 GVRKWABULJAONN-VQVTYTSYSA-N C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)[C@@H](C)O 716 0.74 949 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.33
LPC 22:4-SN1 MSI2B Regular 4.947 572.3701 [M+H]+ 20 0.428 988749 0.982 LPC 22:4-SN1 MDLB:0315742 MS-DIAL LipidBlast C30H54NO7P GXEIJYZRCDTJTE-DOFZRALJNA-N CCC=C/CC=C/CC=C/CC=C/CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C 232 0.883 870 871 LipidBlast-Pos 3.73
(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 1.162 473.324 [M+H-C30H48O25]+ 20 4.72 4033032 0.492 (2S,3S,4S,5R,6R)-6-[[4-Carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[4-carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 75368755 PubChem C59H92O30 GYDFFKXZDJBBTA-QRORRGDZSA-N C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C23CCC4(C(=CCC5C4(CCC6C5(CC(C(C6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)C2CC(CC3O)(C)C)C)O[C@H]8[C@@H](C([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O 466 0.669 610 756 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 8.11
N-[2-(1H-INDOL-3-YL)ETHYL]-4-PHENYL-BENZAMIDE MSI2B Regular 4.513 144.0806 [M+H-C13H11NO]+ 80 2.551 1956473 0.961 N-(2-(1H-Indol-3-yl)ethyl)biphenyl-4-carboxamide N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-benzamide 787236 PubChem C23H20N2O GYEGDDXJVFNDOP-UHFFFAOYSA-N C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCC3=CNC4=CC=CC=C43 922 0.893 954 962 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 1.48
1-EICOSYL-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.237 538.4235 [M+H]+ 40 1.689 2027536 0.989 PC(O-20:0/0:0) 1-eicosyl-glycero-3-phosphocholine LMGP01060041 LipidMaps C28H60NO6P GZGHIJOEOOMFMM-MUUNZHRXSA-N [C@](COCCCCCCCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 653 0.7 766 914 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Monoalkylglycerophosphocholines 3.73
CYPRODINIL MSI2B Regular 2.63 226.1337 [M+H]+ 40 2.676 947741 0.858 Cyprodinil 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine Cyprodinil HMDB0034853 HMDB C14H15N3 HAORKNGNJCEJBX-UHFFFAOYSA-N CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1 541 0.685 757 777 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 1.54
N-CYCLOOCTYL-2-PHENOXY-PROPIONAMIDE MSI2B Regular 5.369 121.0645 [M+H-C9H17NO]+ 80 1.776 394321444 0.955 N-Cyclooctyl-2-phenoxypropanamide N-cyclooctyl-2-phenoxy-propionamide 2897836 PubChem C17H25NO2 HBDAXRJUCIFMBC-UHFFFAOYSA-N CC(C(=O)NC1CCCCCCC1)OC2=CC=CC=C2 913 0.739 950 976 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 1.8
4-HYDROXYQUINOLIN-2(1H)-ONE MSI2B Regular 6.275 162.0548 [M+H]+ 80 1.594 549932 0.894 4-hydroxy-2-quinolone 4-hydroxyquinolin-2(1H)-one CHEBI:75926 ChEBI C9H7NO2 HDHQZCHIXUUSMK-UHFFFAOYSA-N Oc1cc(=O)[nH]c2ccccc12 678 0.761 935 960 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroxyquinolones 1.98
N-[(2R,3R,4S,5R)-3,5,6-TRIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2B Regular 10.555 204.0871 [M+H-C6H12O6]+ 20 2.579 200020 0.394 Poly-N-acetyllactosamine N-[(2R,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006583 HMDB C14H25NO11 HESSGHHCXGBPAJ-ZBELOFFLSA-N CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 362 0.655 576 903 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.59
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-3-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2B Regular 13.614 512.1975 [M+H-H2O]+ 20 1.947 450564 0.963 Lewis a trisaccharide N-[(2R,3R,4R,5R)-5,6-dihydroxy-1-oxo-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006582 HMDB C20H35NO15 HHQLEBOUBWWITP-MBKDEEHCSA-N [H][C@@](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](NC(C)=O)C=O 833 0.798 927 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.24
L-TYROSYLGLYCYLGLYCINE MSI2B Regular 9.101 136.0754 [M+H-C5H8N2O4]+ 40 2.236 6613713 0.977 Tyr-Gly-Gly L-tyrosylglycylglycine CHEBI:74991 ChEBI C13H17N3O5 HIINQLBHPIQYHN-JTQLQIEISA-N N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O 878 0.838 921 928 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 12.34
(2S)-2-(P-TOLYL)CHROMAN-4-ONE MSI2B Regular 3.086 121.0282 [M+H-C9H10]+ 40 2.225 409132 0.942 2-(4-Methylphenyl)-2,3-dihydro-4H-chromen-4-one (2S)-2-(p-tolyl)chroman-4-one 6542093 PubChem C16H14O2 HITISLKGAFZTFZ-INIZCTEOSA-N CC1=CC=C(C=C1)[C@@H]2CC(=O)C3=CC=CC=C3O2 341 0.722 597 999 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Flavanones 1.2
ALPHA-D-MANNOPYRANOSYL-(1->2)-D-MANNOPYRANOSE MSI2B Regular 10.996 325.1135 [M+H-H2O]+ 20 2.117 502254 0.99 alpha-D-Manp-(1->2)-D-Manp alpha-D-mannopyranosyl-(1->2)-D-mannopyranose CHEBI:59584 ChEBI C12H22O11 HIWPGCMGAMJNRG-VXSGSMIHSA-N OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 877 0.732 915 967 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 12.25
LYSINAMIDE MSI2B Regular 13.934 129.1018 [M+H-NH3]+ 20 0.963 995580 0.975 L-lysinamide L-lysinamide Lysinamide CHEBI:6263 ChEBI C6H15N3O HKXLAGBDJVHRQG-YFKPBYRVSA-N NCCCC[C@H](N)C(N)=O 520 0.69 904 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid amides 10.23
1-(3,4-DICHLOROPHENYL)-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA MSI2B Regular 9.507 112.0867 [M+H-C7H3Cl2NO]+ 40 1.96 5343394 0.909 1-(3,4-Dichlorophenyl)-3-[2-(1H-imidazol-4-yl)ethyl]urea 1-(3,4-dichlorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea 3556281 PubChem C12H12Cl2N4O HPCOUHQWMCVIDR-UHFFFAOYSA-N C1=CC(=C(C=C1NC(=O)NCCC2=CN=CN2)Cl)Cl 757 0.827 903 933 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 2.06
1-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-3-(NAPHTHALEN-1-YLOXY)PROPAN-2-OL MSI2B Regular 5.584 249.1596 [M+H-C10H8O]+ 40 3.936 867434 0.48 Naftopidil 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(naphthalen-1-yloxy)propan-2-ol DB12092 DrugBank C24H28N2O3 HRRBJVNMSRJFHQ-UHFFFAOYSA-N COC1=CC=CC=C1N1CCN(CC(O)COC2=CC=CC3=CC=CC=C23)CC1 465 0.671 599 721 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 2.95
[1-[2-(4-METHOXYPHENYL)ETHYL]-4-PIPERIDYL]AMINE MSI2B Regular 4.874 235.1804 [M+H]+ 40 2.894 422094 0.606 1-(4-Methoxyphenethyl)piperidin-4-amine [1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]amine 3020332 PubChem C14H22N2O HTGMIBQQTLUEKV-UHFFFAOYSA-N COC1=CC=C(C=C1)CCN2CCC(CC2)N 403 0.669 668 863 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 3.4
N-[4-KETO-4-(PHENETHYLAMINO)BUTYL]CARBAMIC ACID ETHYL ESTER MSI2B Regular 4.171 122.0964 [M+H-C7H11NO3]+ 20 0.234 7904726 0.945 santacruzamate A N-[4-keto-4-(phenethylamino)butyl]carbamic acid ethyl ester 72946782 PubChem C15H22N2O3 HTOYBIILVCHURC-UHFFFAOYSA-N CCOC(=O)NCCCC(=O)NCCC1=CC=CC=C1 762 0.918 993 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 1.6
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.094 480.3449 [M+H]+ 40 1.689 33410375 0.974 LysoPC(P-16:0) (2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010407 HMDB C24H50NO6P HTZINLFNXLXRBC-CQLBIITFSA-N CCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 932 0.783 963 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl)-glycero-3-phosphocholines 3.86
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.28 524.3709 [M+H]+ 40 1.735 341416261 0.973 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine (2-{[(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0062195 HMDB C26H54NO7P HVAUUPRFYPCOCA-AREMUKBSSA-N CCCCCCCCCCCCCCCCOC[C@H](CO[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O 928 0.782 948 965 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acetylglycero-3-phosphocholines 3.77
SYMMETRIC DIMETHYL-L-ARGININE MSI2B Regular 12.688 203.15 [M+H]+ 20 2.16 4986425 0.955 Symmetric dimethylarginine (2S)-2-amino-5-[(E)-2,3-dimethylcarbamimidamido]pentanoic acid Symmetric dimethyl-L-arginine HMDB0003334 HMDB C8H18N4O2 HVPFXCBJHIIJGS-LURJTMIESA-N CNC(NCCC[C@H](N)C(O)=O)=N/C 794 0.905 861 882 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 10.92
3,5-LUTIDINE MSI2B Regular 3.289 108.0806 [M+H]+ 80 2.311 68734357 0.954 3,5-DIMETHYLPYRIDINE 3,5-lutidine 11565 PubChem C7H9N HWWYDZCSSYKIAD-UHFFFAOYSA-N CC1=CC(=CN=C1)C 775 0.802 854 872 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 1.94
4-PYRIDOXIC ACID MSI2B Regular 2.565 184.0602 [M+H]+ 20 1.018 48757998 0.898 4-Pyridoxic acid 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid 4-Pyridoxic acid HMDB0000017 HMDB C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N CC1=NC=C(CO)C(C(O)=O)=C1O 780 0.875 975 994 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.81
23-HYDROXYBETULINIC ACID MSI2B Regular 0.936 409.3473 [M+H-CH4O3]+ 20 3.907 3648171 0.731 23-Hydroxybetulinic acid CHEBI:69580 ChEBI C30H48O4 HXWLKAXCQLXHML-WGOZWDAUSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O 592 0.744 672 769 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 2.31
8-[(1S,5R)-5-(3-HYDROXY-3-OXOPROPYL)-4-OXIDANYLIDENE-CYCLOPENT-2-EN-1-YL]-6-OXIDANYLIDENE-OCTANOIC ACID MSI2B Regular 0.98 293.1379 [M+H-H2O]+ 40 3.678 585181 0.429 8-[(1S,5R)-5-(2-Carboxyethyl)-4-oxocyclopent-2-en-1-yl]-6-oxooctanoic acid 8-[(1S,5R)-5-(3-hydroxy-3-oxopropyl)-4-oxidanylidene-cyclopent-2-en-1-yl]-6-oxidanylidene-octanoic acid 58560006 PubChem C16H22O6 HYPIFMOQVFWSBF-WCQYABFASA-N C1=CC(=O)[C@@H]([C@H]1CCC(=O)CCCCC(=O)O)CCC(=O)O 775 0.729 809 888 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 3.11
L-ISOLEUCYL-L-ARGININE MSI2B Regular 12.655 288.2028 [M+H]+ 40 1.61 599306 0.842 Ile-Arg L-isoleucyl-L-arginine CHEBI:74061 ChEBI C12H25N5O3 HYXQKVOADYPQEA-CIUDSAMLSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 567 0.664 863 928 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.4
THIAMINE MONOPHOSPHATE MSI2B Regular 7.039 122.0711 [M+H-C6H10SO4NP]+ 40 1.106 1162564 0.969 Thiamine monophosphate 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium Thiamine monophosphate HMDB0002666 HMDB C12H17N4O4PS HZSAJDVWZRBGIF-UHFFFAOYSA-N CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N 627 0.709 905 905 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamine phosphates 8.32
2,3,5-TRIMETHYLPYRAZINE MSI2B Regular 3.271 123.0914 [M+H]+ 40 2.821 595627 0.871 Trimethylpyrazine 2,3,5-trimethylpyrazine HMDB0031844 HMDB C7H10N2 IAEGWXHKWJGQAZ-UHFFFAOYSA-N CC1=NC(C)=C(C)N=C1 645 0.736 795 876 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 1.93
BENZOXY(METHYL)AMINE MSI2B Regular 7.777 107.0486 [M+H-CH5N]+ 20 0.912 213968 1 (Benzyloxy)(methyl)amine benzoxy(methyl)amine 13417387 PubChem C8H11NO IANNBWVHGOIPRN-UHFFFAOYSA-N CNOCC1=CC=CC=C1 497 0.775 967 990 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 2.01
4-(3-CHLORO-4-FLUORO-ANILINO)-6-(3-MORPHOLINOPROPOXY)QUINAZOLIN-7-OL MSI2B Regular 6.271 128.1065 [M+H-C14H9ClFN3O2]+ 20 1.692 3829052 0.879 O-Desmethyl Gefitinib 4-(3-chloro-4-fluoro-anilino)-6-(3-morpholinopropoxy)quinazolin-7-ol 135496227 PubChem C21H22ClFN4O3 IFMMYZUUCFPEHR-UHFFFAOYSA-N C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O 308 0.665 465 708 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinazolinamines 3.3
(3R)-3-(3-HYDROXY-3-METHYL-BUTANOYL)OXY-4-(TRIMETHYLAMMONIO)BUTYRATE MSI2B Regular 8.119 262.1647 [M+H]+ 40 1.392 1998147 0.985 (3R)-3-(3-hydroxy-3-methyl-1-oxobutoxy)-4-(trimethylammonio)butanoate (3R)-3-(3-hydroxy-3-methyl-butanoyl)oxy-4-(trimethylammonio)butyrate 131668011 PubChem C12H23NO5 IGLHHSKNBDXCEY-SECBINFHSA-N CC(C)(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O 675 0.828 967 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.66
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.266 524.3713 [M+H]+ 40 1.692 11018477 0.99 LysoPC(18:0) (2-{[(2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010384 HMDB C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 935 0.794 960 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 4.03
N-ACETYLVALINE MSI2B Regular 7.34 114.0909 [M+H-CH2O2]+ 20 1.09 155608073 0.955 N-Acetylvaline 2-acetamido-3-methylbutanoic acid N-Acetylvaline HMDB0011757 HMDB C7H13NO3 IHYJTAOFMMMOPX-UHFFFAOYSA-N CC(C)C(NC(C)=O)C(O)=O 471 0.822 810 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 5.28
1-(2-METHYL-3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE MSI2B Regular 4.073 136.0755 [M+H-C4H6]+ 40 2.128 1055235 0.951 1-Acetyl-2-methyl-1,2,3,4-tetrahydroquinoline 1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone 251290 PubChem C12H15NO IJTWYLGCGAIGAQ-UHFFFAOYSA-N CC1CCC2=CC=CC=C2N1C(=O)C 655 0.72 773 817 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Hydroquinolines Hydroquinolines 1.54
(3E,11Z,13E)-6-HYDROXY-16-METHYL-1-OXACYCLOHEXADECA-3,11,13-TRIEN-2-ONE MSI2B Regular 3.89 201.1636 [M+H-CH4O3]+ 40 3.21 969641 0.965 (3E,11Z,13E)-6-Hydroxy-16-methyl-1-oxacyclohexadeca-3,11,13-trien-2-one (3E,11Z,13E)-6-hydroxy-16-methyl-1-oxacyclohexadeca-3,11,13-trien-2-one 75528938 PubChem C16H24O3 IKJZVOVTPXBUBG-QVWJMUBJSA-N CC1C/C=C/C=CCCCCC(C/C=C/C(=O)O1)O 862 0.824 913 970 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 1.27
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID MSI2B Regular 1.914 192.0654 [M+H]+ 20 0.852 1045956 0.799 xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid 2-(2-hydroxy-3H-indol-3-yl)acetic acid HMDB0035514 HMDB C10H9NO3 ILGMGHZPXRDCCS-UHFFFAOYSA-N OC(=O)CC1C(O)=NC2=C1C=CC=C2 506 0.765 950 995 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.96
(2S,3S,4S,5R,6S)-6-[[(4R,4AS,7AR,12BS)-4A-HYDROXY-7-KETO-3-METHYL-2,4,5,6,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 4.333 302.1387 [M+H-C6H8O6]+ 40 3.972 3696592 0.779 UNII-CS1J30867C (2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-keto-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 91800215 PubChem C23H27NO10 ILRLBQVIWURYLX-WUDROUKASA-N CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O4)O 491 0.692 649 688 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 8.55
L-SERYL-L-VALINE MSI2B Regular 10.593 205.1184 [M+H]+ 20 1.981 831046 0.987 Ser-Val L-seryl-L-valine CHEBI:74823 ChEBI C8H16N2O4 ILVGMCVCQBJPSH-WDSKDSINSA-N CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O 937 0.879 954 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.09
N,N-DIMETHYLHISTIDINE MSI2B Regular 6.555 184.1078 [M+H]+ 40 2.672 4466452 0.566 N(alpha),N(alpha)-dimethyl-L-histidine N,N-dimethyl-L-histidine N,N-dimethylhistidine CHEBI:16029 ChEBI C8H13N3O2 IMOBSLOLPCWZKQ-ZETCQYMHSA-N CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O 430 0.676 716 827 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 8.72
4-ETHOXYANILINE MSI2B Regular 3.874 138.0908 [M+H]+ 20 0.655 21393687 0.983 4-ethoxyaniline 4-ethoxyaniline CHEBI:85505 ChEBI C8H11NO IMPPGHMHELILKG-UHFFFAOYSA-N CCOc1ccc(N)cc1 371 0.828 675 999 NIST17 MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 1.96
25-HYDROXY-CHOLESTEROL MSI2B Regular 5.941 385.345 [M+H-H2O]+ 40 2.447 1029185 0.988 (3BETA)-CHOLEST-5-ENE-3,25-DIOL (1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-5-ol 25-hydroxy-cholesterol DB04705 DrugBank C27H46O2 INBGSXNNRGWLJU-ZHHJOTBYSA-N C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 546 0.664 650 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.35
4-METHYL-4-OXIDO-PIPERAZIN-4-IUM-1-CARBOXYLIC ACID [(7S)-6-(5-CHLORO-2-PYRIDYL)-5-KETO-7H-PYRROLO[3,4-B]PYRAZIN-7-YL] ESTER MSI2B Regular 9.352 143.0812 [M+H-C11H7ClN4O2]+ 40 1.691 663361 0.679 Eszopiclone N-Oxide 4-methyl-4-oxido-piperazin-4-ium-1-carboxylic acid [(7S)-6-(5-chloro-2-pyridyl)-5-keto-7H-pyrrolo[3,4-b]pyrazin-7-yl] ester 40580555 PubChem C17H17ClN6O4 IPTIKKTXLHVRKN-INIZCTEOSA-N C[N+]1(CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl)[O-] 502 0.721 822 843 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolopyrazines Cyclopyrrolones Cyclopyrrolones 5.2
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID MSI2B Regular 1.776 166.0861 [M+H-CHNO]+ 40 2.895 230229 0.887 D-[(Amino)Carbonyl]Phenylalanine (2S)-2-(carbamoylamino)-3-phenylpropanoic acid DB04058 DrugBank C10H12N2O3 IPWQOZCSQLTKOI-QMMMGPOBSA-N [H][C@@](CC1=CC=CC=C1)(NC(N)=O)C(O)=O 701 0.678 815 974 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 6.48
PEIMININE MSI2B Regular 5.236 430.3318 [M+H]+ 80 3.636 2239415 0.98 verticinone (2S,6S,10S,15S,20S,23R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one Peiminine 5320446 PubChem C27H43NO3 IQDIERHFZVCNRZ-GAJVHJNZSA-N C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(=O)C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)(C)O 258 0.668 543 649 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids 3.25
1,4,7-TRIAZONANE MSI2B Regular 1.541 113.1073 [M+H-NH3]+ 40 2.021 53876 0.956 1,4,7-triazonane 1,4,7-triazonane CHEBI:37405 ChEBI C6H15N3 ITWBWJFEJCHKSN-UHFFFAOYSA-N C1CNCCNCCN1 424 0.682 758 999 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 7.95
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATE MSI2B Regular 6.792 207.1017 [M+H]+ 40 2.909 502755 0.939 Isoeugenyl acetate 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate HMDB0032348 HMDB C12H14O3 IUSBVFZKQJGVEP-SNAWJCMRSA-N COC1=C(OC(C)=O)C=CC(C=CC)=C1 657 0.665 759 805 NIST17 MSMS Organic compounds Benzenoids Phenol esters NA Phenol esters 1.41
2-INDOL-1-YLACETAMIDE MSI2B Regular 1.029 130.0648 [M+H-CH3NO]+ 40 2.199 441949 0.591 1H-Indole-1-acetamide 2-indol-1-ylacetamide 4408257 PubChem C10H10N2O IUUZMSMGSOUFTO-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CN2CC(=O)N 475 0.688 785 891 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives N-alkylindoles N-alkylindoles 2.09
L-PROLYL-L-PHENYLALANINE MSI2B Regular 8.007 263.1385 [M+H]+ 20 1.717 413210 0.701 Pro-Phe L-prolyl-L-phenylalanine CHEBI:74795 ChEBI C14H18N2O3 IWIANZLCJVYEFX-RYUDHWBXSA-N OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 252 0.699 835 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 6.74
OMEPRAZOLE SULFONE MSI2B Regular 2.645 298.1552 [M+H-O2S]+ 40 3.718 651199 0.688 Omeprazole sulfone 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole Omeprazole sulfone HMDB0014012 HMDB C17H19N3O4S IXEQEYRTSRFZEO-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=NC=C(C)C(OC)=C1C 624 0.807 828 865 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Sulfinylbenzimidazoles 1.47
9-METHOXY-2,2-DIMETHYL-6H-PYRANO[3,2-C]QUINOLIN-5-ONE MSI2B Regular 5.473 240.1016 [M+H-H2O]+ 80 3.506 13338613 1 9-Methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 648601 PubChem C15H15NO3 IXRKDGGGFFCRIR-UHFFFAOYSA-N CC1(C=CC2=C(O1)C3=C(C=CC(=C3)OC)NC2=O)C 434 0.705 643 727 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Pyranoquinolines 1.53
4-AMINOPYRIMIDINE-5-CARBONITRILE MSI2B Regular 4.409 121.0505 [M+H]+ 80 1.545 1003972 0.773 4-Aminopyrimidine-5-carbonitrile 4-aminopyrimidine-5-carbonitrile 737208 PubChem C5H4N4 JAIYUIOGVNRXEW-UHFFFAOYSA-N C1=C(C(=NC=N1)N)C#N 538 0.713 790 990 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aminopyrimidines and derivatives 6.52
VALIDAMYCIN MSI2B Regular 10.975 178.1077 [M+H-C13H20O9]+ 20 2.866 2493840 0.912 validamycin A (1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside Validamycin CHEBI:29703 ChEBI C20H35NO13 JARYYMUOCXVXNK-CSLFJTBJSA-N OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 575 0.681 684 812 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 12.73
2-[(1E)-(HYDROXYIMINO)METHYL]-1-METHYLPYRIDIN-1-IUM MSI2B Regular 1.39 137.0707 [Cat]+ 40 1.953 269734 0.944 Pralidoxime 2-[(1E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium HMDB0014871 HMDB C7H9N2O JBKPUQTUERUYQE-UHFFFAOYSA-O C[N+]1=C(C=NO)C=CC=C1 518 0.659 755 892 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines N-methylpyridinium compounds 4.57
(4-ETHYLBENZYL)-METHYL-AMINE MSI2B Regular 6.425 119.0851 [M+H-CH5N]+ 20 0.94 624975 0.976 N-Methyl-4-ethylbenzylamine (4-ethylbenzyl)-methyl-amine 2060575 PubChem C10H15N JCSDSVXBTRWEJS-UHFFFAOYSA-N CCC1=CC=C(C=C1)CNC 533 0.839 904 925 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 3.19
(2R)-2-ACETAMIDOHEXANOIC ACID MSI2B Regular 6.804 174.1122 [M+H]+ 20 1.414 15950488 0.978 AC-D-NLE-OH (2R)-2-acetamidohexanoic acid 6995106 PubChem C8H15NO3 JDMCEGLQFSOMQH-SSDOTTSWSA-N CCCC[C@H](C(=O)O)NC(=O)C 585 0.785 807 898 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 4.72
2-CHLOROBENZHYDROL MSI2B Regular 2.491 165.07 [M+H-H3ClO]+ 80 2.35 182359 1 2-Chlorobenzhydrol CHEBI:79894 ChEBI C13H11ClO JGDRELLAZGINQM-UHFFFAOYSA-N OC(c1ccccc1)c1ccccc1Cl 798 0.676 878 927 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 1.41
(4R,4AR,7AR,12BS)-9-METHOXY-2,3,4,4A,5,6,7A,13-OCTAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-7-ONE MSI2B Regular 5.985 286.1436 [M+H]+ 40 4.199 1812396 0.678 UNII-18NB5F1JT4 (4R,4aR,7aR,12bS)-9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one 13001738 PubChem C17H19NO3 JGORUXKMRLIJSV-YNHQPCIGSA-N COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)C(=O)CC5)C=C1 590 0.732 694 846 NIST17 MSMS Organic compounds Alkaloids and derivatives Morphinans NA Morphinans 3.71
2-(2-KETOPYRROLIDINO)ACETIC ACID MSI2B Regular 1.264 144.0654 [M+H]+ 20 2.184 848607 0.542 (2-Oxopyrrolidin-1-yl)acetic acid 2-(2-ketopyrrolidino)acetic acid 3146687 PubChem C6H9NO3 JGPIWNNFLKDTSR-UHFFFAOYSA-N C1CC(=O)N(C1)CC(=O)O 414 0.673 579 921 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.82
3-SUCCINOYLPYRIDINE MSI2B Regular 1.311 180.0654 [M+H]+ 20 1.247 1664757 0.848 3-Succinoylpyridine 4-oxo-4-(pyridin-3-yl)butanoic acid 3-Succinoylpyridine HMDB0000992 HMDB C9H9NO3 JGSUNMCABQUBOY-UHFFFAOYSA-N OC(=O)CCC(=O)C1=CC=CN=C1 273 0.726 792 897 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Gamma-keto acids and derivatives 4.15
1H-INDOL-2-OL MSI2B Regular 5.828 134.0598 [M+H]+ 40 2.457 150760 0.711 1H-Indol-2-ol 1H-indol-2-ol 65531 PubChem C8H7NO JHFAEUICJHBVHB-UHFFFAOYSA-N C1=CC=C2C(=C1)C=C(N2)O 728 0.65 801 886 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 1.8
1-[3-(ACETYLTHIO)PROPANOYL]-6-METHYL-PIPECOLINIC ACID MSI2B Regular 6.653 144.1016 [M+H-C5H6SO2]+ 20 0.746 21476163 0.965 1-[3-(Acetylsulfanyl)propanoyl]-6-methyl-2-piperidinecarboxylic acid 1-[3-(acetylthio)propanoyl]-6-methyl-pipecolinic acid 2772126 PubChem C12H19NO4S JHFOAISYWJRTIM-UHFFFAOYSA-N CC1CCCC(N1C(=O)CCSC(=O)C)C(=O)O 640 0.975 976 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.61
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM MSI2B Regular 2.883 146.1171 [Cat]+ 20 0.47 27074256 0.963 4-Trimethylammoniobutanoic acid (3-carboxypropyl)trimethylazanium HMDB0001161 HMDB C7H16NO2 JHPNVNIEXXLNTR-UHFFFAOYSA-O C[N+](C)(C)CCCC(O)=O 589 0.888 972 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 6.83
2-[(1-HYDROXYETHYLIDENE)AMINO]OCTANOIC ACID MSI2B Regular 6.456 160.1327 [M+H-C2H2O]+ 20 0.541 1079685 0.982 N-Acetylaminooctanoic acid 2-[(1-hydroxyethylidene)amino]octanoic acid HMDB0059745 HMDB C10H19NO3 JJGNMSOJTSABGA-UHFFFAOYSA-N CCCCCCC(N=C(C)O)C(O)=O 703 0.902 983 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.59
N-(2-KETOTETRAHYDROFURAN-3-YL)CAPRYLAMIDE MSI2B Regular 1.01 210.1487 [M+H-H2O]+ 40 2.54 2308614 0.947 N-Octanoyl-DL-homoserine lactone N-(2-ketotetrahydrofuran-3-yl)caprylamide 3474204 PubChem C12H21NO3 JKEJEOJPJVRHMQ-UHFFFAOYSA-N CCCCCCCC(=O)NC1CCOC1=O 293 0.652 450 610 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 2.13
5-UREIDOVALERIC ACID MSI2B Regular 9.139 100.0753 [M+H-CH3NO2]+ 20 1.071 13080354 0.962 5-(Carbamoylamino)pentanoic acid 5-ureidovaleric acid 458589 PubChem C6H12N2O3 JKFZKHRPJOYSAM-UHFFFAOYSA-N C(CCNC(=O)N)CC(=O)O 604 0.747 847 847 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 6.79
NICOTINAMIDE RIBOSIDE MSI2B Regular 8.796 123.0552 [Cat-C5H8O4]+ 40 2.239 104673 0.967 Nicotinamide riboside 3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ�-pyridin-1-ylium Nicotinamide riboside HMDB0000855 HMDB C11H15N2O5 JLEBZPBDRKPWTD-TURQNECASA-O NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 515 0.665 795 940 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosylamines 7.64
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHAN-1-OL MSI2B Regular 1.143 165.1119 [M+H]+ 20 1.768 459953 0.83 Triethylene Glycol Monomethyl Ether 2-[2-(2-methoxyethoxy)ethoxy]ethan-1-ol HMDB0062666 HMDB C7H16O4 JLGLQAWTXXGVEM-UHFFFAOYSA-N COCCOCCOCCO 530 0.718 785 997 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 5.24
SULFAMETHOXAZOLE MSI2B Regular 1.182 254.0593 [M+H]+ 40 2.107 9360374 0.869 Sulfamethoxazole 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide Sulfamethoxazole HMDB0015150 HMDB C10H11N3O3S JLKIGFTWXXRPMT-UHFFFAOYSA-N CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 737 0.762 870 950 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 2.54
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE MSI2B Regular 9.164 101.0593 [M+H-C6H10]+ 20 1.182 98810918 0.927 cis-3-Hexenyl tiglate (3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate HMDB0038279 HMDB C11H18O2 JNWQKXUWZWKUAY-JQEGGOPCSA-N CCC=C/CCOC(=O)C(C)=CC 607 0.782 995 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 1.18
5-AMINOOXINDOLE MSI2B Regular 1.601 149.0706 [M+H]+ 80 2.796 361403 0.805 5-Aminooxindole 5-aminooxindole 2773213 PubChem C8H8N2O JPUYXUBUJJDJNL-UHFFFAOYSA-N C1C2=C(C=CC(=C2)N)NC1=O 565 0.663 734 750 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 3.72
4-PIPERIDYL(PYRROLIDINO)METHANONE MSI2B Regular 7.55 183.149 [M+H]+ 20 1.557 13949313 0.888 Piperidin-4-yl(pyrrolidin-1-yl)methanone 4-piperidyl(pyrrolidino)methanone 1520212 PubChem C10H18N2O JQCRUYLUQJNZIC-UHFFFAOYSA-N C1CCN(C1)C(=O)C2CCNCC2 616 0.66 886 996 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxamides 4.23
(1S,2R,9S,10S,12S)-12-HYDROXY-7,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADECAN-6-ONE MSI2B Regular 1.171 265.1909 [M+H]+ 20 1.361 2249735 0.941 Hydroxylupanine (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one 73404 PubChem C15H24N2O2 JVYKIBAJVKEZSQ-YHQUGGNUSA-N C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O 316 0.694 748 825 MONA Organic compounds Alkaloids and derivatives Lupin alkaloids Sparteine, lupanine, and related alkaloids Sparteine, lupanine, and related alkaloids 3.52
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL MSI2B Regular 8.219 194.1175 [M+H-H2O]+ 40 1.832 4024726 0.971 Isoproterenol 4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol HMDB0015197 HMDB C11H17NO3 JWZZKOKVBUJMES-UHFFFAOYSA-N CC(C)NCC(O)C1=CC(O)=C(O)C=C1 654 0.695 812 817 NIST17 MSMS Organic compounds Benzenoids Phenols Benzenediols Catechols 4.85
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-DIHYDROXYETHYL]-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE MSI2B Regular 9.298 331.2271 [M+H-2H2O]+ 40 3.223 327305 1 Beta-Cortolone (3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 245259 PubChem C21H34O5 JXCOSKURGJMQSG-AIEJOZITSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O 678 0.766 821 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 2.06
1-(1H-INDOL-4-YLOXY)-3-[(PROPAN-2-YL)AMINO]PROPAN-2-OL MSI2B Regular 5.494 249.1593 [M+H]+ 40 3.153 1380483 1 Pindolol 1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol HMDB0015095 HMDB C14H20N2O2 JZQKKSLKJUAGIC-UHFFFAOYSA-N CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 594 0.701 714 816 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 3.84
N-ACETYLHISTIDINE MSI2B Regular 10.533 198.0869 [M+H]+ 20 1.535 2729421 0.936 (2S)-2-acetamido-3-(1H-imidazol-3-ium-5-yl)propionate N-acetylhistidine 51669405 PubChem C8H11N3O3 KBOJOGQFRVVWBH-ZETCQYMHSA-N CC(=O)N[C@@H](CC1=C[NH+]=CN1)C(=O)[O-] 776 0.751 944 992 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.66
7,8-DIAMINONONANOIC ACID MSI2B Regular 3.406 172.1331 [M+H-NH3]+ 40 2.403 16210550 0.981 7,8-diaminononanoic acid 7,8-diaminononanoic acid LMFA01100062 LipidMaps C9H20N2O2 KCEGBPIYGIWCDH-UHFFFAOYSA-N C(=O)(O)CCCCCC(N)C(N)C 577 0.753 768 832 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.58
2-AMINO-3-CYCLOPENTYL-PROPIONIC ACID MSI2B Regular 6.104 112.1117 [M+H-CH2O2]+ 20 1.174 750106 1 2-Amino-3-cyclopentylpropanoic acid 2-amino-3-cyclopentyl-propionic acid 229579 PubChem C8H15NO2 KDYAKYRBGLKMAK-UHFFFAOYSA-N C1CCC(C1)CC(C(=O)O)N 581 0.85 949 986 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.41
(12Z,15Z)-9,10,11-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID MSI2B Regular 1.317 275.2003 [M+H-3H2O]+ 20 3.806 856816 0.595 (12Z,15Z)-9,10,11-Trihydroxyoctadeca-12,15-dienoic acid (12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-dienoic acid 56671117 PubChem C18H32O5 KFINXCASWPGHEW-UYOLCUGSSA-N CC/C=CC/C=CC(C(C(CCCCCCCC(=O)O)O)O)O 760 0.769 817 921 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 2.37
4-QUINOXALIN-2-YLBUTANE-1,2,3-TRIOL MSI2B Regular 7.815 217.0971 [M+H-H2O]+ 80 2.45 7275248 0.965 4-(2-Quinoxalinyl)-1,2,3-butanetriol 4-quinoxalin-2-ylbutane-1,2,3-triol 14298609 PubChem C12H14N2O3 KFKHJQAEESRVHL-UHFFFAOYSA-N C1=CC=C2C(=C1)N=CC(=N2)CC(C(CO)O)O 517 0.652 708 714 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 4.86
5-AMMONIOCYCLOHEXA-1,3-DIENE-1-CARBOXYLATE MSI2B Regular 2.798 140.0703 [M+H]+ 40 2.715 939678 0.814 5-ammonio-1-cyclohexa-1,3-dienecarboxylate 5-ammoniocyclohexa-1,3-diene-1-carboxylate 25244048 PubChem C7H9NO2 KFNRJXCQEJIBER-UHFFFAOYSA-N C1C(C=CC=C1C(=O)[O-])[NH3+] 502 0.669 682 807 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 7.88
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 7.323 477.1054 [M+H]+ 20 1.8 827849 0.923 Temazepam glucuronide (2S,3S,4S,5R,6S)-6-[(7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 76973794 PubChem C22H21ClN2O8 KFYGTOURBGCWNQ-RYQNVSPKSA-N CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 424 0.663 632 734 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 4.27
IMIDAZO[1,2-A]PYRIDINE-3-CARBALDEHYDE MSI2B Regular 5.392 147.0547 [M+H]+ 80 2.009 2701703 0.962 Imidazo[1,2-a]pyridine-3-carbaldehyde imidazo[1,2-a]pyridine-3-carbaldehyde 10510981 PubChem C8H6N2O KIMZVDLDHKECSU-UHFFFAOYSA-N C1=CC2=NC=C(N2C=C1)C=O 762 0.773 899 942 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyridines Imidazopyridines 2.39
SULFAMIC ACID [(2S,6S,9R)-4,4,11,11-TETRAMETHYL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER MSI2B Regular 0.989 357.1329 [M+NH4]+ 20 2.384 1108797 0.923 [(2S,6S,9R)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate sulfamic acid [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester 44309678 PubChem C12H21NO8S KJADKKWYZYXHBB-FKIWMHTNSA-N CC1(O[C@@H]2CO[C@@]3([C@H](C2O1)OC(O3)(C)C)COS(=O)(=O)N)C 835 0.769 900 935 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 5.05
8-OXO-NONANOIC ACID MSI2B Regular 6.135 137.0959 [M+H-2H2O]+ 40 2.533 14767241 0.991 8-oxo-nonanoic acid LMFA01060159 LipidMaps C9H16O3 KNPGTJGXMGNBAY-UHFFFAOYSA-N C(O)(=O)CCCCCCC(C)=O 903 0.817 917 950 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.85
3,5-DIAMINO-4-METHYL-BENZOIC ACID MSI2B Regular 2.408 167.0812 [M+H]+ 40 3.388 3400133 0.985 3,5-Diamino-4-methylbenzoic acid 3,5-diamino-4-methyl-benzoic acid 245116 PubChem C8H10N2O2 KNWUVCLZVAITFP-UHFFFAOYSA-N CC1=C(C=C(C=C1N)C(=O)O)N 511 0.71 624 814 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aminobenzoic acids and derivatives 4.62
5-(2-KETO-1,3,3A,4,6,6A-HEXAHYDROTHIEN[3,4-D]IMIDAZOL-4-YL)VALEROHYDRAZIDE MSI2B Regular 2.751 227.0848 [M+H-N2H4]+ 40 3.447 603877 0.89 5-((4S)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanehydrazide 5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)valerohydrazide 2832898 PubChem C10H18N4O2S KOZWHQPRAOJMBN-UHFFFAOYSA-N C1C2C(C(S1)CCCCC(=O)NN)NC(=O)N2 809 0.865 871 943 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Biotin and derivatives Biotin and derivatives 5.93
2-AMINONICOTINIC ACID MSI2B Regular 1.575 139.0497 [M+H]+ 20 0.408 4853217 0.89 2-Aminonicotinic acid 2-aminopyridine-3-carboxylic acid 2-aminonicotinic acid HMDB0061680 HMDB C6H6N2O2 KPIVDNYJNOPGBE-UHFFFAOYSA-N NC1=C(C=CC=N1)C(O)=O 565 0.862 980 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.79
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE MSI2B Regular 6.836 227.1429 [M+H-3H2O]+ 40 3.235 1462966 0.801 Brefeldin A (1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one DB07348 DrugBank C16H24O4 KQNZDYYTLMIZCT-KQPMLPITSA-N [H][C@]1(O)C[C@@]2([H])C=CCCC[C@]([H])(C)OC(=O)C=C[C@@]([H])(O)[C@]2([H])C1 852 0.79 873 901 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 1.22
2-[ETHYL-(3-METHYLPHENYL)AMINO]ETHANOL MSI2B Regular 2.853 180.1381 [M+H]+ 80 2.556 3261117 0.774 2-(N-Ethyl-m-toluidino)ethanol 2-[ethyl-(3-methylphenyl)amino]ethanol 7067 PubChem C11H17NO KRNUKKZDGDAWBF-UHFFFAOYSA-N CCN(CCO)C1=CC=CC(=C1)C 584 0.66 789 914 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aminotoluenes 1.4
(2S)-2-[[(2S,3S)-2-AMINO-3-METHYL-PENTANOYL]AMINO]GLUTARIC ACID MSI2B Regular 10.683 261.1439 [M+H]+ 20 1.894 11769128 0.686 H-ILE-GLU-OH (2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]glutaric acid 7009625 PubChem C11H20N2O5 KTGFOCFYOZQVRJ-ZKWXMUAHSA-N CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N 520 0.694 612 845 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.35
2-CYCLOPROPYLACETIC ACID MSI2B Regular 9.107 101.0594 [M+H]+ 20 1.198 19260791 0.947 Cyclopropylacetic acid 2-cyclopropylacetic acid 138440 PubChem C5H8O2 KVVDRQDTODKIJD-UHFFFAOYSA-N C1CC1CC(=O)O 567 0.871 971 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 2.94
L-ASPARAGINYL-L-VALINE MSI2B Regular 10.606 232.1294 [M+H]+ 20 2.831 591924 0.514 Asn-Val L-asparaginyl-L-valine CHEBI:73825 ChEBI C9H17N3O4 KWBQPGIYEZKDEG-FSPLSTOPSA-N CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O 780 0.862 851 960 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.87
ACETOPHENONE MSI2B Regular 14.379 121.0646 [M+H]+ 40 2.221 355016 0.895 Acetophenone 1-phenylethan-1-one Acetophenone HMDB0033910 HMDB C8H8O KWOLFJPFCHCOCG-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1 675 0.716 834 937 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.9
(3R,3AS,6AR)-1,2,3,3A,4,5,6,6A-OCTAHYDROCYCLOPENTA[C]PYRROLE-3-CARBOXYLIC ACID MSI2B Regular 7.786 156.1016 [M+H]+ 20 0.98 2412639 0.992 (1R,3Ar,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid (3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid 13232017 PubChem C8H13NO2 KWRNCAUXSJOYQO-LYFYHCNISA-N C1C[C@H]2CN[C@H]([C@H]2C1)C(=O)O 589 0.793 972 999 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 5.47
GLY-PRO MSI2B Regular 11.969 173.0918 [M+H]+ 20 2.119 2886303 0.618 Gly-Pro glycyl-L-proline Gly-Pro CHEBI:70744 ChEBI C7H12N2O3 KZNQNBZMBZJQJO-YFKPBYRVSA-N NCC(=O)N1CCC[C@H]1C(O)=O 439 0.667 755 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.73
(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 1.29 451.3074 [M+H-C5H8O4]+ 20 5.004 21532161 0.772 (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2,4b,8,8-tetramethyl-2-vinyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol 24013853 PubChem C31H50O10 LABWQTNVUKYYIP-ANNCGNFZSA-N C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C)O)O)O 719 0.762 680 840 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 2.76
LPC O-24:1 MSI2B Regular 5.169 592.4706 [M+H]+ 40 1.613 3228381 0.969 LPC O-24:1 MDLB:0316169 MS-DIAL LipidBlast C32H66NO6P LANVDNZVFGFCTB-PFONDFGANA-N CCCCCCCCCCC=C/CCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 674 0.719 789 914 LipidBlast-Pos 3.78
CROTONIC ACID MSI2B Regular 9.219 87.044 [M+H]+ 20 0.435 787370 0.927 But-2-enoic acid (2E)-but-2-enoic acid Crotonic acid HMDB0010720 HMDB C4H6O2 LDHQCZJRKDOVOX-NSCUHMNNSA-N CC=CC(O)=O 610 0.716 999 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 3.04
HEXCER 17:2;2O/23:0;O MSI2B Regular 1.753 798.6454 [M+H]+ 20 1.965 2742810 0.995 HexCer 17:2;2O/23:0;O MDLB:0277019 MS-DIAL LipidBlast C46H87NO9 LEKJOMZATRDCIP-KULLXTRWNA-N CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCC 508 0.65 686 828 LipidBlast-Pos NA NA NA NA NA 3.96
TIOTROPIUM MSI2B Regular 1.471 170.1173 [Cat-C10H6O2S2]+ 40 3.26 656612 0.623 tiotropium CHEBI:90960 ChEBI C19H22NO4S2 LERNTVKEWCAPOY-DZZGSBJMSA-N O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O 382 0.66 642 681 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 4.25
1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.247 494.3238 [M+H]+ 20 0.392 9640088 1 PC(16:1(9E)/0:0) 1-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine LMGP01050021 LipidMaps C24H48NO7P LFUDDCMNKWEORN-BREAQWACSA-N [C@](COC(=O)CCCCCCC/C=C/CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 232 0.883 870 871 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.88
2-AMINO-3-[4-(CARBOXYMETHYL)PHENYL]PROPIONIC ACID MSI2B Regular 7.423 178.0861 [M+H-CH2O2]+ 80 3.51 24827597 0.946 2-Amino-3-[4-(carboxymethyl)phenyl]propanoic acid 2-amino-3-[4-(carboxymethyl)phenyl]propionic acid 4469363 PubChem C11H13NO4 LJHYWUVYIKCPGU-UHFFFAOYSA-N C1=CC(=CC=C1CC(C(=O)O)N)CC(=O)O 731 0.761 788 888 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.81
(2S)-2-AMINO-5-(1-AMINOBUT-3-ENYLIDENEAMINO)VALERIC ACID MSI2B Regular 12.4 116.0706 [M+H-C4H8N2]+ 20 1.18 348392 0.753 Vinyl-L-NIO (2S)-2-amino-5-(1-aminobut-3-enylideneamino)valeric acid 447181 PubChem C9H17N3O2 LMDRHVQXMBGSGU-ZETCQYMHSA-N C=CCC(=NCCC[C@@H](C(=O)O)N)N 263 0.718 918 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 9.3
L-HISTIDYL-L-PROLINE MSI2B Regular 12.904 253.1291 [M+H]+ 20 1.745 2259784 0.894 His-Pro L-histidyl-L-proline CHEBI:74055 ChEBI C11H16N4O3 LNCFUHAPNTYMJB-IUCAKERBSA-N N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O 908 0.847 954 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.08
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE MSI2B Regular 3.852 136.0616 [M+H-C5H9O7P]+ 40 2.109 459650 0.944 [(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate [(2R,3R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate 57879900 PubChem C10H14N5O7P LNQVTSROQXJCDD-HMEJCUHCSA-N C1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)OP(=O)(O)O)O)N 855 0.782 920 998 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Ribonucleoside 3'-phosphates NA Ribonucleoside 3'-phosphates 13.76
[(2~{R})-3-CETYLOXY-2-ETHOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.387 510.3918 [M+H]+ 40 1.688 23667920 0.974 1-hexadecyl-2-ethyl-sn-glycero-3-phosphocholine [(2~{R})-3-cetyloxy-2-ethoxy-propyl] 2-(trimethylammonio)ethyl phosphate 24779410 PubChem C26H56NO6P LPHUUVMLQFHHQG-AREMUKBSSA-N CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC 875 0.727 928 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Dialkylglycerol-3-phosphocholines 3.64
NORFENEFRINE MSI2B Regular 1.506 154.086 [M+H]+ 20 0.482 7162770 0.92 norfenefrine CHEBI:134779 ChEBI C8H11NO2 LRCXRAABFLIVAI-UHFFFAOYSA-N NCC(O)C1=CC(O)=CC=C1 600 0.897 986 999 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 6.63
CROTETAMIDE MSI2B Regular 6.083 227.1754 [M+H]+ 20 0.418 2055856 0.942 crotetamide CHEBI:134931 ChEBI C12H22N2O2 LSAMUAYPDHUBQD-RMKNXTFCSA-N C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC 567 0.753 945 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 1.78
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.858 520.3396 [M+H]+ 40 2.241 166351 1 [3-Hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 24871190 PubChem C26H50NO7P LSUXCWJOIAWGOU-UTJQPWESSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C 713 0.673 871 969 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 3.79
2,6-DIMETHYL-4-QUINOLONE MSI2B Regular 2.538 174.0912 [M+H]+ 80 3.473 4382191 0.772 2,6-dimethylquinolin-4-ol 2,6-dimethyl-4-quinolone 284004 PubChem C11H11NO LSWRRPBOJDRHSV-UHFFFAOYSA-N CC1=CC2=C(C=C1)NC(=CC2=O)C 604 0.699 706 791 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.5
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-(HYDROXYMETHYL)-6-[(2R,3S,4R,5R,6R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXYOXAN-3-YL]OXY-4,5-DIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL]OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL MSI2B Regular 11.017 649.2201 [M+H-H2O]+ 20 2.67 684289 0.846 maltotetraose (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 11115032 PubChem C24H42O21 LUEWUZLMQUOBSB-CHYJJPLWSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O 252 0.703 595 842 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 12.85
N-(2,6-DIMETHYLPHENYL)-2-HYDROXY-ACETAMIDE MSI2B Regular 6.125 180.1018 [M+H]+ 80 2.893 5915534 0.991 N-(2,6-Dimethylphenyl)-2-hydroxyacetamide N-(2,6-dimethylphenyl)-2-hydroxy-acetamide 14480057 PubChem C10H13NO2 LUIJJBHAVXGCTP-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)NC(=O)CO 541 0.658 654 758 MONA Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 2.4
(3-AMINO-5-METHYL-PHENYL)AMINE MSI2B Regular 3.505 123.0916 [M+H]+ 80 1.783 1568741 0.894 3,5-Diaminotoluene (3-amino-5-methyl-phenyl)amine 7951 PubChem C7H10N2 LVNDUJYMLJDECN-UHFFFAOYSA-N CC1=CC(=CC(=C1)N)N 623 0.671 720 728 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aminotoluenes 2.04
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(1H-INDOL-3-YL)ETHYL]PROP-2-ENAMIDE MSI2B Regular 4.637 177.0545 [M+H-C10H12N2]+ 40 2.265 676390 0.957 Nb-Feruloyltryptamine (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide HMDB0041519 HMDB C20H20N2O3 LWRQDNUXWLIWDB-VQHVLOKHSA-N COC1=CC(C=CC(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O 899 0.816 940 973 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.87
(2R,3R,4R,5S)-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL MSI2B Regular 10.025 128.0703 [M+H-2H2O]+ 20 2.8 847226 0.7 duvoglustat (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol CHEBI:44369 ChEBI C6H13NO4 LXBIFEVIBLOUGU-JGWLITMVSA-N OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 756 0.781 848 887 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 7.75
1,4-DIHYDROXY-2,2-DIMETHYL-PIPERAZINE MSI2B Regular 14.183 147.1127 [M+H]+ 40 1.723 4331915 0.993 1,4-Dihydroxy-2,2-dimethylpiperazine 1,4-dihydroxy-2,2-dimethyl-piperazine 662275 PubChem C6H14N2O2 LZYNOFPEHTXCTK-UHFFFAOYSA-N CC1(CN(CCN1O)O)C 737 0.694 954 955 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 3.32
2-HYDROXY-2-METHYL-BUTYRIC ACID MSI2B Regular 9.518 101.0593 [M+H-H2O]+ 20 1.683 549954 0.65 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methylbutanoic acid 2-hydroxy-2-methyl-butyric acid HMDB0001987 HMDB C5H10O3 MBIQENSCDNJOIY-UHFFFAOYSA-N CCC(C)(O)C(O)=O 370 0.819 695 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 2.84
CER(D18:0/18:1) MSI2B Regular 0.93 566.5512 [M+H]+ 20 1.954 8962625 0.705 Cer(d18:0/18:1(9Z)) (9Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-9-enamide Cer(d18:0/18:1) HMDB0011763 HMDB C36H71NO3 MJQIARGPQMNBGT-WWUCIAQXSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCC=C/CCCCCCCC 437 0.711 769 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 2.35
(2R)-1-(6-AMINO-9H-PURIN-9-YL)PROPAN-2-OL MSI2B Regular 6.152 194.1034 [M+H]+ 40 2.726 8770802 0.664 R-9-(2-hydroxypropyl)adenine (2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol DB02765 DrugBank C8H11N5O MJZYTEBKXLVLMY-RXMQYKEDSA-N C[C@@H](O)CN1C=NC2=C1N=CN=C2N 536 0.653 702 975 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 4.42
2-[1-(AMINOMETHYL)CYCLOPENTYL]ACETIC ACID MSI2B Regular 1.453 140.1069 [M+H-H2O]+ 40 2.649 1113156 0.811 Gababutin 2-[1-(aminomethyl)cyclopentyl]acetic acid 9898895 PubChem C8H15NO2 MKGSCDBHUPQQMX-UHFFFAOYSA-N C1CCC(C1)(CC(=O)O)CN 389 0.671 577 855 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.53
L-HISTIDYL-L-LEUCINE MSI2B Regular 10.849 269.1604 [M+H]+ 20 1.474 2057300 0.898 His-Leu L-histidyl-L-leucine CHEBI:5729 ChEBI C12H20N4O3 MMFKFJORZBJVNF-UWVGGRQHSA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O 905 0.912 965 981 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.75
2-ACETAMIDO-3-MERCAPTO-3-METHYL-BUTYRIC ACID MSI2B Regular 8.426 192.0683 [M+H]+ 20 2.23 2046514 0.828 N-Acetyl-dl-penicillamine 2-acetamido-3-mercapto-3-methyl-butyric acid 27372 PubChem C7H13NO3S MNNBCKASUFBXCO-UHFFFAOYSA-N CC(=O)NC(C(=O)O)C(C)(C)S 341 0.658 611 929 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 5.93
5-HYDROXY-3',4',5',6,7,8-HEXAMETHOXYFLAVONE MSI2B Regular 1.018 419.1345 [M+H]+ 40 4.885 8594831 0.965 Gardenin A 5-Hydroxy-3',4',5',6,7,8-hexamethoxyflavone LMPK12111493 LipidMaps C21H22O9 MQBFFYQCZCKSBX-UHFFFAOYSA-N C=1(C(=C(C2=C(C1OC)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O)OC)OC 646 0.651 699 753 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 8-O-methylated flavonoids 2.29
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLBUTANOIC ACID MSI2B Regular 10.75 246.1447 [M+H]+ 20 2.286 1660688 0.793 Glutaminylvaline (2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoic acid HMDB0028810 HMDB C10H19N3O4 MRVYVEQPNDSWLH-XPUUQOCRSA-N CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O 952 0.884 920 947 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.2
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE MSI2B Regular 0.911 317.2473 [M+H-H2SO4]+ 20 3.906 36088905 0.797 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate NIST:1284628 NIST MS C21H34O6S MSAPJYZRJQHMSM-JRRMKBMNSA-N CC([C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O 708 0.815 753 848 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 2.42
PC O-15:0 MSI2B Regular 5.216 482.3237 [M+H]+ 20 0.467 2698924 1 PC O-15:0 MDLB:0374045 MS-DIAL LipidBlast C23H48NO7P MWMTZUVIZDAFPE-UHFFFAOYNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC 576 0.808 970 990 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.75
N-6-TRIMETHYLLYSINE MSI2B Regular 13.319 189.1595 [M+H]+ 20 1.337 722712526 0.967 N6,N6,N6-Trimethyl-L-lysine (2S)-2-amino-6-(trimethylazaniumyl)hexanoate N-6-trimethyllysine HMDB0001325 HMDB C9H20N2O2 MXNRLFUSFKVQSK-QMMMGPOBSA-N C[N+](C)(C)CCCC[C@H](N)C([O-])=O 602 0.911 928 956 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 10.04
GAMMA-GLUTAMYLLEUCINE MSI2B Regular 11.291 261.1448 [M+H]+ 20 2.914 379414 0.61 gamma-Glutamylleucine (2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-methylpentanoic acid Gamma-GlutamylLeucine HMDB0011171 HMDB C11H20N2O5 MYFMARDICOWMQP-YUMQZZPRSA-N CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O 500 0.682 728 968 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.44
N-(1,3-DIHYDROXYPROPAN-2-YL)HEXADECANAMIDE MSI2B Regular 1.142 330.3 [M+H]+ 20 2.115 549377 1 Palmitoyl Serinol N-(1,3-dihydroxypropan-2-yl)hexadecanamide HMDB0013654 HMDB C19H39NO3 MZUNFYMZKTWADX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NC(CO)CO 778 0.742 887 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 2.4
2,8-DIAZASPIRO[5.5]UNDECANE-1,7-QUINONE MSI2B Regular 1.533 165.1021 [M+H-H2O]+ 80 2.763 10728639 0.969 2,8-Diazaspiro[5.5]undecane-1,7-dione 2,8-diazaspiro[5.5]undecane-1,7-quinone 373773 PubChem C9H14N2O2 NBYYWDISYKXXLL-UHFFFAOYSA-N C1CC2(CCCNC2=O)C(=O)NC1 513 0.717 625 665 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives Azaspirodecane derivatives 2.54
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE MSI2B Regular 4.921 433.1132 [M+H-C6H10O5]+ 40 4.046 24046241 0.943 8-[4-O-(beta-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-5,7,4'-trihydroxyflavone 8-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one 99647910 PubChem C27H30O15 NDSUKTASTPEKBX-VIYPPODNSA-N C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 917 0.867 936 946 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 9.42
5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID MSI2B Regular 8.961 203.0814 [M+H]+ 40 1.799 3026055 0.932 5-Methyl-2-phenyl-1H-imidazole-4-carboxylic acid 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid 120065 PubChem C11H10N2O2 NEDPOZZCAYIDNP-UHFFFAOYSA-N CC1=C(N=C(N1)C2=CC=CC=C2)C(=O)O 539 0.658 714 736 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 2.1
L-SERYL-L-LEUCINE MSI2B Regular 9.4 219.1343 [M+H]+ 20 2.264 806972 0.956 Ser-Leu L-seryl-L-leucine CHEBI:74815 ChEBI C9H18N2O4 NFDYGNFETJVMSE-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O 807 0.874 868 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.87
3-AMINO-4-HYDROXY-N-METHYL-BENZENESULFONAMIDE MSI2B Regular 1.579 126.0548 [M+H-CH3NOS]+ 40 2.159 336873 0.908 3-Amino-4-hydroxy-N-methylbenzenesulfonamide 3-amino-4-hydroxy-N-methyl-benzenesulfonamide 66456 PubChem C7H10N2O3S NFNLMGYLSDEJKS-UHFFFAOYSA-N CNS(=O)(=O)C1=CC(=C(C=C1)O)N 267 0.711 551 929 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 3.68
PYRIDOXAL 5'-PHOSPHATE MSI2B Regular 1.712 150.0547 [M+H-H3O4P]+ 40 2.691 24197768 0.954 Pyridoxal 5'-phosphate [(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid Pyridoxal 5'-phosphate HMDB0001491 HMDB C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 821 0.835 855 934 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 7.84
4-METHYLPIPERIDINE-1-CARBOXAMIDINE MSI2B Regular 7.059 100.1118 [M+H-CH2N2]+ 20 1.384 1713575 0.938 4-Methylpiperidine-1-carboximidamide 4-methylpiperidine-1-carboxamidine 3056395 PubChem C7H15N3 NIWNTTFADJMCIT-UHFFFAOYSA-N CC1CCN(CC1)C(=N)N 528 0.746 743 798 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.71
(2S)-1-[(2S)-2-AMINO-4-CARBAMOYLBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2B Regular 11.948 244.129 [M+H]+ 40 2.27 176308 0.762 Glutaminylproline (2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidine-2-carboxylic acid HMDB0028805 HMDB C10H17N3O4 NJMYZEJORPYOTO-BQBZGAKWSA-N N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O 673 0.682 842 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.57
(2S,3R)-2-AMMONIO-3-TERT-BUTOXY-BUTYRATE MSI2B Regular 10.799 120.0652 [M+H-C4H8]+ 20 1.383 3483444 0.826 (2S,3R)-2-Azaniumyl-3-[(2-methylpropan-2-yl)oxy]butanoate (2S,3R)-2-ammonio-3-tert-butoxy-butyrate 6951356 PubChem C8H17NO3 NMJINEMBBQVPGY-RITPCOANSA-N C[C@H]([C@@H](C(=O)[O-])[NH3+])OC(C)(C)C 781 0.924 957 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.03
(E)-2-[2-[(1R,2R,8AR)-1-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]ETHYL]BUT-2-ENE-1,4-DIOL MSI2B Regular 5.535 271.2419 [M+H-3H2O]+ 40 3.014 6177864 0.983 (E)-2-[2-[(1R,2R,8Ar)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol (E)-2-[2-[(1R,2R,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]but-2-ene-1,4-diol 44634606 PubChem C20H36O3 NNDLUXBYTPAACV-CTODTXSZSA-N C[C@@H]1CCC2[C@]([C@]1(CC/C(=CCO)/CO)O)(CCCC2(C)C)C 949 0.883 956 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 1.5
1-(DIMETHYLAMINO)-3-(1-NAPHTHOXY)PROPAN-2-OL MSI2B Regular 4.974 183.0804 [M+H-C2H9NO]+ 40 3.297 710752 0.921 1-(Dimethylamino)-3-(1-naphthalenyloxy)-2-propanol 1-(dimethylamino)-3-(1-naphthoxy)propan-2-ol 200475 PubChem C15H19NO2 NRIDRINPRIUAKP-UHFFFAOYSA-N CN(C)CC(COC1=CC=CC2=CC=CC=C21)O 771 0.814 867 920 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenes 3.2
PHEOPHORBIDE A MSI2B Regular 1.051 593.276 [M+H]+ 80 3.984 13429750 0.9 pheophorbide a (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid Pheophorbide a CHEBI:38257 ChEBI C35H36N4O5 NSFSLUUZQIAOOX-QEWKCGBTSA-N CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C 902 0.844 924 962 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Chlorins 2.6
APIIN MSI2B Regular 1.267 271.06 [M+H-C11H18O9]+ 80 2.827 18148341 0.946 apiin 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromone Apiin 5280746 PubChem C26H28O14 NTDLXWMIWOECHG-YRCFQSNFSA-N C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O 946 0.888 965 969 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 6.84
HISTAMINE MSI2B Regular 11.147 112.0865 [M+H]+ 20 0.748 20272619 0.911 Histamine 2-(1H-imidazol-4-yl)ethan-1-amine Histamine HMDB0000870 HMDB C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-N NCCC1=CNC=N1 683 0.977 979 999 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 2-arylethylamines 7.16
2-[[2-(2-HYDROXY-3-KETO-2-PENT-2-ENYL-CYCLOPENTYL)ACETYL]AMINO]-3-METHYL-VALERIC ACID MSI2B Regular 2.194 340.212 [M+H]+ 40 3.019 4048865 0.948 2-[[2-(2-Hydroxy-3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]-3-methylpentanoic acid 2-[[2-(2-hydroxy-3-keto-2-pent-2-enyl-cyclopentyl)acetyl]amino]-3-methyl-valeric acid 45359285 PubChem C18H29NO5 NWEIZGILJOXCCO-UHFFFAOYSA-N CCC=CCC1(C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O)O 798 0.75 850 909 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.96
2-IMIDAZO[1,2-A]PYRIDIN-2-YL-N-PHENYL-ACETAMIDE MSI2B Regular 4.161 131.06 [M+H-C7H7NO]+ 80 2.191 1656656 0.759 2-(Imidazo[1,2-A]pyridin-2-Yl)-N-Phenylacetamide 2-imidazo[1,2-a]pyridin-2-yl-N-phenyl-acetamide 25342159 PubChem C15H13N3O NYOYOCWWJBDHMW-UHFFFAOYSA-N C1=CC=C(C=C1)NC(=O)CC2=CN3C=CC=CC3=N2 869 0.782 912 944 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyridines Imidazopyridines 1.77
4-(2-FURYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER MSI2B Regular 4.273 260.0914 [M+H-CH4O]+ 40 4.052 3286911 0.697 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-furyl)-, dimethyl ester 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester 206197 PubChem C15H17NO5 NYYKWXVQCFNVMM-UHFFFAOYSA-N CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CO2)C(=O)OC 619 0.685 693 753 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridines 1.15
METHACHOLINE MSI2B Regular 2.711 160.133 [Cat]+ 20 0.792 17439540 0.948 Methacholine [2-(acetyloxy)propyl]trimethylazanium Methacholine HMDB0015654 HMDB C8H18NO2 NZWOPGCLSHLLPA-UHFFFAOYSA-N CC(C[N+](C)(C)C)OC(C)=O 596 0.764 981 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts 4.93
(3R,4S,5S,6S)-6-CARBOXY-N-[2-(DIPHENYLMETHOXY)ETHYL]-3,4,5-TRIHYDROXY-N,N-DIMETHYLOXAN-2-AMINIUM MSI2B Regular 7.028 432.2013 [M+H]+ 20 0.833 39145526 0.948 Diphenhydramine N-glucuronide (3R,4S,5S,6S)-6-carboxy-N-[2-(diphenylmethoxy)ethyl]-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium HMDB0060897 HMDB C23H30NO7 OAIGZXXQYIJBLR-VAUIJEFBSA-O C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O 242 0.73 843 857 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-glucuronides 5.77
CER(D18:1/18:1) MSI2B Regular 0.924 564.5344 [M+H]+ 20 1.576 108751483 0.978 Ceramide (d18:1/9Z-18:1) (9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide Cer(d18:1/18:1) HMDB0004948 HMDB C36H69NO3 OBFSLMQLPNKVRW-RHPAUOISSA-N CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCC=C/CCCCCCCC 555 0.695 700 772 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 2.42
2-ETHOXY-4-[({1-[2-(3-HYDROXYPIPERIDIN-1-YL)PHENYL]-3-METHYLBUTYL}-C-HYDROXYCARBONIMIDOYL)METHYL]BENZOIC ACID MSI2B Regular 3.304 178.1224 [M+H-C16H21NO4]+ 40 2.724 1373873 0.856 hydroxyrepaglinide 2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid HMDB0060979 HMDB C27H36N2O5 OBMAZJVHPAVADF-UHFFFAOYSA-N CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O 615 0.673 763 837 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Phenylpiperidines Phenylpiperidines 2.14
(3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-HYDROXY-5,7,9,11-TETRAMETHYL-13-VINYL-2-OXA-18-AZAHEXACYCLO[19.2.2.13,10.116,19.04,9.014,27]HEPTACOSA-1(24),11,21(25),22-TETRAENE-15,17-QUINONE MSI2B Regular 4.409 490.2954 [M+H]+ 40 3.261 8865895 0.995 (3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-13-Ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione (3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-hydroxy-5,7,9,11-tetramethyl-13-vinyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-quinone 129008866 PubChem C31H39NO4 OCUONUXNKYDHKY-APROIJOGSA-N C[C@@H]1C[C@@H](C2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)[C@@H]5C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C 559 0.67 717 798 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 1.87
(2R,3R,5S)-2-(6-AMINO-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)OXOLAN-3-OL MSI2B Regular 3.266 252.1089 [M+H]+ 40 2.025 99476400 0.561 Cordycepin (2R,3R,5S)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-ol DB12156 DrugBank C10H13N5O3 OFEZSBMBBKLLBJ-BAJZRUMYSA-N [H][C@@]1(CO)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12 670 0.678 788 972 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 5.43
N,N-DIPROPYLTHIOCARBAMIC ACID S-PROPYL ESTER MSI2B Regular 6.331 128.1066 [M+H-C3H8S]+ 20 1.382 4735592 0.979 VERNOLATE N,N-dipropylthiocarbamic acid S-propyl ester 16003 PubChem C10H21NOS OKUGPJPKMAEJOE-UHFFFAOYSA-N CCCN(CCC)C(=O)SCCC 331 0.709 616 999 NIST17 MSMS Organic compounds Organosulfur compounds Thiocarbonyl compounds Thiocarbamic acid derivatives Thiocarbamic acid derivatives 1.76
4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZALDEHYDE MSI2B Regular 9.112 123.0436 [M+H-C6H10O5]+ 20 0.808 3009400 0.97 Helicid 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzaldehyde 12896796 PubChem C13H16O7 OLZAGZCCJJBKNZ-SYLRKERUSA-N C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O 744 0.883 981 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 4.53
3-AMINO-N-(3-AMINOPHENYL)BENZAMIDE MSI2B Regular 1.822 110.0596 [M+H-C7H6N2]+ 80 2.032 248339 0.965 3,3'-Diaminobenzanilide 3-amino-N-(3-aminophenyl)benzamide 66859 PubChem C13H13N3O OMIOAPDWNQGXED-UHFFFAOYSA-N C1=CC(=CC(=C1)N)C(=O)NC2=CC=CC(=C2)N 221 0.695 787 852 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 3.64
PRO-HYDROXYPRO MSI2B Regular 11.809 229.1179 [M+H]+ 20 1.008 16229940 0.967 Prolylhydroxyproline (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid Pro-hydroxyPro HMDB0006695 HMDB C10H16N2O4 ONPXCLZMBSJLSP-CSMHCCOUSA-N O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O 469 0.838 819 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.39
2-AMINO-6-(1-AMINOETHYLIDENEAMINO)HEXANOIC ACID MSI2B Regular 13.263 130.0858 [M+H-C2H6N2]+ 20 0.724 10741450 0.943 N-(5-amino-5-carboxypentyl)acetamidine 2-amino-6-(1-aminoethylideneamino)hexanoic acid 3863 PubChem C8H17N3O2 ONYFNWIHJBLQKE-UHFFFAOYSA-N CC(=NCCCCC(C(=O)O)N)N 275 0.864 970 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 11.45
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE MSI2B Regular 13.335 89.1072 [M+H]+ 20 0.08 963119 0.804 1,2-Diamino-2-methylpropane (2-amino-1,1-dimethyl-ethyl)amine 13128 PubChem C4H12N2 OPCJOXGBLDJWRM-UHFFFAOYSA-N CC(C)(CN)N 588 0.692 969 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Monoalkylamines 5.99
PREGNENOLONE MSI2B Regular 3.897 159.1166 [M+H-C9H18O2]+ 40 2.467 95588 1 Pregnenolone 1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one Pregnenolone HMDB0000253 HMDB C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 645 0.653 834 888 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 1.11
9-[(2R,3R,5S)-3-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-2-IMINO-3,9-DIHYDRO-2H-PURIN-6-OL MSI2B Regular 6.776 268.1038 [M+H]+ 40 2.631 7037111 0.617 3-Deoxyguanosine 9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purin-6-ol DB03609 DrugBank C10H13N5O4 OROIAVZITJBGSM-OBXARNEKSA-N [H][C@@]1(CO)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C1NC(=N)N=C2O 832 0.729 850 922 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 4.83
(2S,3R)-2-AMINO-4-HYDROXY-3-METHYL-VALERIC ACID MSI2B Regular 8.674 148.0963 [M+H]+ 20 1.94 3193385 0.983 4-Hydroxyisoleucine (2S,3R)-2-amino-4-hydroxy-3-methyl-valeric acid 2773624 PubChem C6H13NO3 OSCCDBFHNMXNME-DSDZBIDZSA-N C[C@H]([C@@H](C(=O)O)N)C(C)O 389 0.802 743 832 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Isoleucine and derivatives 11.05
4-NITRO-N-(1-PHENYLETHYL)BENZAMIDE MSI2B Regular 6.218 271.1076 [M+H]+ 40 1.943 3554543 0.964 4-Nitro-N-(1-phenylethyl)benzamide 4-nitro-N-(1-phenylethyl)benzamide 2827470 PubChem C15H14N2O3 OTZYXPKYOAAGEU-UHFFFAOYSA-N CC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-] 619 0.654 775 848 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 1.51
5-ETHYL-5-ISOPROPYL-HYDANTOIN MSI2B Regular 9.296 100.1119 [M+H-C2HNO2]+ 40 1.571 3623213 0.932 5-Ethyl-5-(propan-2-yl)imidazolidine-2,4-dione 5-ethyl-5-isopropyl-hydantoin 234513 PubChem C8H14N2O2 OWPKRUBICRFJHU-UHFFFAOYSA-N CCC1(C(=O)NC(=O)N1)C(C)C 213 0.659 686 967 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Imidazolidines Imidazolidinones 2.06
L-PHENYLALANYL-L-ARGININE MSI2B Regular 12.429 322.1874 [M+H]+ 40 0.92 1792817 0.934 Phe-Arg L-phenylalanyl-L-arginine CHEBI:73632 ChEBI C15H23N5O3 OZILORBBPKKGRI-RYUDHWBXSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 313 0.688 745 767 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.12
2-(4-PYRIDYL)ACETIC ACID MSI2B Regular 8.775 138.0549 [M+H]+ 40 2.241 116169 0.853 4-Pyridineacetic acid 2-(4-pyridyl)acetic acid 34228 PubChem C7H7NO2 PAEXAIBDCHBNDC-UHFFFAOYSA-N C1=CN=CC=C1CC(=O)O 483 0.701 809 923 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 4.43
N-ACETYLTHREONINE MSI2B Regular 2.669 144.0651 [M+H-H2O]+ 20 2.577 640885 0.526 N-Acetylthreonine (2S,3R)-2-acetamido-3-hydroxybutanoic acid N-acetylthreonine HMDB0062557 HMDB C6H11NO4 PEDXUVCGOLSNLQ-WUJLRWPWSA-N C[C@@H](O)[C@H](NC(C)=O)C(O)=O 242 0.666 315 888 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 9.48
2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4H-CHROMEN-4-ONE MSI2B Regular 1.652 287.0553 [M+H-C6H10O5]+ 80 3.419 1685514 0.912 Luteolin 7-glucoside 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one HMDB0035588 HMDB C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O 840 0.849 903 940 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.91
(2E)-3-(4-HYDROXYPHENYL)-N-(4-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}BUTYL)-N-(3-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}PROPYL)PROP-2-ENAMIDE MSI2B Regular 6.284 438.2388 [M+H-C9H6O2]+ 40 1.409 52534334 0.978 tricoumaroyl spermidine (2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide CHEBI:61514 ChEBI C34H37N3O6 PFDVWJCSCYDRMZ-AUCPOXKISA-N Oc1ccc(C=CC(=O)NCCCCN(CCCNC(=O)C=Cc2ccc(O)cc2)C(=O)C=Cc2ccc(O)cc2)cc1 892 0.793 939 949 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 2.05
N,N'-BIS[3-(ETHYLAMINO)PROPYL]BUTANE-1,4-DIAMINE MSI2B Regular 15.355 112.1119 [M+H-C7H21N3]+ 40 1.822 2810566 0.856 N(1),N(12)-diethylspermine N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine CHEBI:90282 ChEBI C14H34N4 PGMIWVSHZMWSSI-UHFFFAOYSA-N N(CCCNCC)CCCCNCCCNCC 417 0.722 806 999 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 3.97
ST 24:1;O4;G/18:2 MSI2B Regular 1.583 729.5779 [M+NH4]+ 20 0.597 1797465 0.984 ST 24:1;O4;G/18:2 MDLB:0475771 MS-DIAL LipidBlast C44H73NO6 PGYNSDJHAUNJMR-UTJQPWESNA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)C(O)CC23)C1 552 0.653 924 999 LipidBlast-Pos NA NA NA NA NA 3.09
8-METHYL-3-OXIDANYL-8-AZONIABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE MSI2B Regular 8.051 186.1123 [M+H]+ 40 2.889 441884 0.897 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate 8-methyl-3-oxidanyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate 74686541 PubChem C9H15NO3 PHMBVCPLDPDESM-UHFFFAOYSA-N C[NH+]1C2CCC1C(C(C2)O)C(=O)[O-] 335 0.65 604 701 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 6.29
2,2-DIMETHYLPIPERAZINE MSI2B Regular 11.639 115.123 [M+H]+ 20 1.966 328956 0.399 2,2-Dimethylpiperazine 2,2-dimethylpiperazine 14664186 PubChem C6H14N2 PIPWSBOFSUJCCO-UHFFFAOYSA-N CC1(CNCCN1)C 837 0.769 905 927 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 4.85
(3S)-3,7-DIAMINOHEPTANOIC ACID MSI2B Regular 8.491 161.1283 [M+H]+ 20 1.352 3569381 0.963 (3S)-3,7-diaminoheptanoic acid (3S)-3,7-diaminoheptanoic acid CHEBI:41030 ChEBI C7H16N2O2 PJDINCOFOROBQW-LURJTMIESA-N NCCCC[C@H](N)CC(O)=O 442 0.656 618 655 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 9.99
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3-(4-METHOXYPHENYL)CHROMONE MSI2B Regular 1.09 269.0808 [M+H-C11H18O9]+ 40 3.646 473805 0.72 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-(4-methoxyphenyl)chromone 51136406 PubChem C27H30O13 PJHJORWYAZKNAL-MFYRMPRMSA-N COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O 478 0.724 728 833 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 6.03
1-(4-BROMOPHENYL)PIPERAZINE MSI2B Regular 14.315 120.0807 [M+H-C2H4BrN]+ 40 1.969 46733 0.81 1-(4-Bromophenyl)piperazine 1-(4-bromophenyl)piperazine 2735629 PubChem C10H13BrN2 PJHPFAFEJNBIDC-UHFFFAOYSA-N C1CN(CCN1)C2=CC=C(C=C2)Br 424 0.667 789 844 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.38
1-PENTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.514 468.345 [M+H]+ 40 1.781 1143625 0.726 PC(O-15:0/0:0) 1-pentadecyl-sn-glycero-3-phosphocholine LMGP01060009 LipidMaps C23H50NO6P PPXKEQMZYFQYCJ-HSZRJFAPSA-N [C@](COCCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 609 0.657 726 895 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Monoalkylglycerophosphocholines 3.8
HEXADECYL 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE MSI2B Regular 14.232 184.0732 [M+H-C16H32]+ 40 2.294 324438 0.769 Miltefosine hexadecyl 2-(trimethylazaniumyl)ethyl phosphate DB09031 DrugBank C21H46NO4P PQLXHQMOHUQAKB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C 487 0.668 831 968 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Phosphocholines 3.38
1-PHENYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE MSI2B Regular 3.5 185.1071 [M+H-CO]+ 80 3.101 35230925 0.978 1-Phenyl-6,7-dihydro-1H-indazol-4(5H)-one 1-phenyl-6,7-dihydro-5H-indazol-4-one 4738557 PubChem C13H12N2O PSXCLWPFIRHOJO-UHFFFAOYSA-N C1CC2=C(C=NN2C3=CC=CC=C3)C(=O)C1 665 0.727 764 766 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 1.61
3-AMINO-5,6-DIMETHYL-PYRAZINOIC ACID MSI2B Regular 1.856 168.0765 [M+H]+ 20 1.215 7804172 0.919 3-Amino-5,6-dimethylpyrazine-2-carboxylic acid 3-amino-5,6-dimethyl-pyrazinoic acid 222764 PubChem C7H9N3O2 PSXTUQVQRMXQNR-UHFFFAOYSA-N CC1=C(N=C(C(=N1)C(=O)O)N)C 522 0.825 898 919 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazine carboxylic acids and derivatives 4.12
NICOTINIC ACID MSI2B Regular 3.795 124.0391 [M+H]+ 40 2.161 2014003 0.99 Nicotinic acid pyridine-3-carboxylic acid Nicotinic acid HMDB0001488 HMDB C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CN=CC=C1 842 0.812 906 940 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.23
[1-(2H-1,3-BENZODIOXOL-5-YL)PROPAN-2-YL](ETHYL)AMINE MSI2B Regular 4.725 208.1331 [M+H]+ 40 2.204 3150500 0.955 Methylenedioxyethamphetamine [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine DB01566 DrugBank C12H17NO2 PVXVWWANJIWJOO-UHFFFAOYSA-N CCNC(C)CC1=CC2=C(OCO2)C=C1 634 0.667 813 863 MONA Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 3.25
L-PHENYLALANYL-L-METHIONINE MSI2B Regular 8.805 150.0582 [M+H-C9H9NO]+ 20 1.911 6803967 0.952 Phe-Met L-phenylalanyl-L-methionine CHEBI:74719 ChEBI C14H20N2O3S PYOHODCEOHCZBM-RYUDHWBXSA-N CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 975 0.981 985 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.64
(Z)-3-(4-HYDROXYPHENYL)-N-[4-[[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]BUTYL]ACRYLAMIDE MSI2B Regular 6.228 235.144 [M+H-C9H6O2]+ 40 1.423 3250674 0.915 (Z)-3-(4-Hydroxyphenyl)-N-[4-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide (Z)-3-(4-hydroxyphenyl)-N-[4-[[(Z)-3-(4-hydroxyphenyl)acryloyl]amino]butyl]acrylamide 45783230 PubChem C22H24N2O4 PYVBFDCHJDMSMM-PVRNWPCDSA-N C1=CC(=CC=C1/C=CC(=O)NCCCCNC(=O)/C=CC2=CC=C(C=C2)O)O 597 0.67 828 898 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 1.98
ANDROSTENEDIOL MSI2B Regular 2.267 199.1481 [M+H-C4H12O2]+ 40 2.943 257058 1 5-Androstenediol (1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,14-diol Androstenediol HMDB0003818 HMDB C19H30O2 QADHLRWLCPCEKT-LOVVWNRFSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 771 0.767 870 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.11
4-METHYL-1-PHENYL-PENTAN-3-ONE MSI2B Regular 3.99 159.1166 [M+H-H2O]+ 40 2.219 90447 0.942 4-Methyl-1-phenylpentan-3-one 4-methyl-1-phenyl-pentan-3-one 170307 PubChem C12H16O QATHVLKLWVUSRC-UHFFFAOYSA-N CC(C)C(=O)CCC1=CC=CC=C1 570 0.65 790 833 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 1.05
(1-TETRAHYDROFURAN-3-YL-4-PIPERIDYL)AMINE MSI2B Regular 2.892 154.1224 [M+H-NH3]+ 80 3.119 618893 0.846 1-(oxolan-3-yl)piperidin-4-amine (1-tetrahydrofuran-3-yl-4-piperidyl)amine 63333556 PubChem C9H18N2O QCRWDQWDIVIQCF-UHFFFAOYSA-N C1CN(CCC1N)C2CCOC2 474 0.66 669 824 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 4.74
2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ETHANOL MSI2B Regular 2.767 137.1072 [M+H-H2O]+ 40 2.813 175572 0.895 2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanol 2-(1,3,5-trimethylpyrazol-4-yl)ethanol 23005918 PubChem C8H14N2O QESMYIFDOLAREQ-UHFFFAOYSA-N CC1=C(C(=NN1C)C)CCO 403 0.682 726 764 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 1.52
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID MSI2B Regular 1.242 602.2131 [M+H]+ 20 2.57 1003417 0.535 2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid 2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid HMDB0143563 HMDB C35H36ClNO4S QFTNWCBEAVHLQA-XNTDXEJSSA-N [H]C(=C([H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)C(CCC1=CC=CC=C1C(C)(C)O)S(=O)CC1(CC(O)=O)CC1 433 0.704 640 932 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids NA Linear 1,3-diarylpropanoids 2.26
LPC O-22:2 MSI2B Regular 5.287 562.4235 [M+H]+ 40 1.587 1308138 0.992 LPC O-22:2 MDLB:0316162 MS-DIAL LipidBlast C30H60NO6P QGINLRUDNJGELR-UTJQPWESNA-N CCCCCC=C/CC=C/CCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 658 0.715 771 903 LipidBlast-Pos NA NA NA NA NA 3.77
2-AMINO-2-METHYL-GLUTARIC ACID MSI2B Regular 8.34 116.0702 [M+H-CH2O2]+ 20 1.241 926388 0.536 DL-2-Methylglutamic acid 2-amino-2-methyl-glutaric acid 95440 PubChem C6H11NO4 QHSCIWIRXWFIGH-UHFFFAOYSA-N CC(CCC(=O)O)(C(=O)O)N 443 0.676 720 786 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 12.08
3-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 7.048 200.128 [M+H]+ 40 2.534 3269486 0.966 Methylecgonine 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester 251884 PubChem C10H17NO3 QIQNNBXHAYSQRY-UHFFFAOYSA-N CN1C2CCC1C(C(C2)O)C(=O)OC 536 0.706 679 761 MONA Organic compounds Alkaloids and derivatives Tropane alkaloids Tropane alkaloids 3.62
2-[(4-CHLOROBENZOYL)AMINO]-3-(1H-INDOL-3-YL)PROPIONIC ACID MSI2B Regular 7.914 159.0916 [M+H-C8H5ClO3]+ 40 2.917 324139 0.616 2-(4-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propionic acid 2787526 PubChem C18H15ClN2O3 QJERBBQXOMUURJ-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl 797 0.798 876 937 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 4.21
BUTAN-2-YL 2-(2-HYDROXYETHYL)PIPERIDINE-1-CARBOXYLATE MSI2B Regular 6.617 130.1222 [M+H-C5H8O2]+ 20 2.183 2206185 0.604 Icaridin butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate DB14074 DrugBank C12H23NO3 QLHULAHOXSSASE-UHFFFAOYSA-N CCC(C)OC(=O)N1CCCCC1CCO 460 0.677 689 775 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.64
2-CHLORO-N,N-DIMETHYL-NICOTINAMIDE MSI2B Regular 3.074 149.0707 [M+H-HCl]+ 40 2.788 2379440 0.563 2-Chloro-N,N-dimethylnicotinamide 2-chloro-N,N-dimethyl-nicotinamide 10965214 PubChem C8H9ClN2O QNZRJGJNLOMEGJ-UHFFFAOYSA-N CN(C)C(=O)C1=C(N=CC=C1)Cl 663 0.775 783 902 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxamides 1.41
L-THREONYL-L-PROLINE MSI2B Regular 10.754 217.1179 [M+H]+ 20 1.559 2479499 0.85 Thr-Pro L-threonyl-L-proline CHEBI:73662 ChEBI C9H16N2O4 QOLYAJSZHIJCTO-VQVTYTSYSA-N C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 792 0.81 910 975 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.98
1,7-BIS(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2B Regular 5.8 107.049 [M+H-C12H16O2]+ 40 1.684 740188 0.962 1,7-bis(4-hydroxyphenyl)heptan-3-one 1,7-bis(4-hydroxyphenyl)heptan-3-one HMDB0138216 HMDB C19H22O3 QUHYUSAHBDACNG-UHFFFAOYSA-N OC1=CC=C(CCCCC(=O)CCC2=CC=C(O)C=C2)C=C1 870 0.795 902 903 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 1.21
5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONE MSI2B Regular 5.138 611.1977 [M+H]+ 20 2.271 3870661 0.811 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one 119422 PubChem C28H34O15 QUQPHWDTPGMPEX-LLHRBZKSSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 300 0.689 754 828 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 6.57
3-(N-METHYLANILINO)-2H-FURAN-5-ONE MSI2B Regular 3.97 190.086 [M+H]+ 40 3.118 3045556 0.865 4-Methylphenylamino-2(5H)-furanone 3-(N-methylanilino)-2H-furan-5-one 15811968 PubChem C11H11NO2 QVVNFPQGPLIMFM-UHFFFAOYSA-N CN(C1=CC(=O)OC1)C2=CC=CC=C2 672 0.698 770 875 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 1.36
1-[2-(1H-IMIDAZOL-5-YL)ETHYL]-3-PHENETHYL-THIOUREA MSI2B Regular 9.649 112.0866 [M+H-C9H9NS]+ 40 1.924 276360490 0.952 1-[2-(1H-Imidazol-4-yl)ethyl]-3-phenethylthiourea 1-[2-(1H-imidazol-5-yl)ethyl]-3-phenethyl-thiourea 1858147 PubChem C14H18N4S QXUWGMKTSYHKJQ-UHFFFAOYSA-N C1=CC=C(C=C1)CCNC(=S)NCCC2=CN=CN2 853 0.809 888 897 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 1.78
5-PROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID MSI2B Regular 5.193 155.0812 [M+H]+ 20 1.053 48269560 0.956 3-propyl-1H-pyrazole-5-carboxylic acid 5-propyl-1H-pyrazole-3-carboxylic acid 676464 PubChem C7H10N2O2 QYPSYPPSHXDFLV-UHFFFAOYSA-N CCCC1=CC(=NN1)C(=O)O 444 0.669 784 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazole carboxylic acids and derivatives 2.62
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 7.884 204.1229 [M+H]+ 20 2.264 1753945 0.534 L-Acetylcarnitine (3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate HMDB0000201 HMDB C9H17NO4 RDHQFKQIGNGIED-MRVPVSSYSA-N CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 313 0.695 667 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 6.84
2,2-BIS(HYDROXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE MSI2B Regular 3.966 150.0912 [M+H-2H2O]+ 80 2.846 404860 1 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one CHEBI:94995 ChEBI C9H15NO3 RFBVBRVVOPAAFS-UHFFFAOYSA-N C1CN2CCC1C(=O)C2(CO)CO 434 0.665 734 865 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidones Quinuclidones 6.01
2-METHYLPYRROLIDINE MSI2B Regular 5.528 86.0961 [M+H]+ 20 1.49 119908 0.846 2-Methylpyrrolidine 2-methylpyrrolidine 13003 PubChem C5H11N RGHPCLZJAFCTIK-UHFFFAOYSA-N CC1CCCN1 306 0.684 579 999 MONA Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidines 3.21
PHE VAL LYS MSI2B Regular 11.695 393.2498 [M+H]+ 40 1.504 4554003 0.966 Phe Val Lys METLIN:21377 METLIN C20H32N4O4 RGMLUHANLDVMPB-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C(C)C)C[C]1[CH][CH][CH][CH][CH]1 539 0.763 818 911 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 7.82
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.7 482.3235 [M+H]+ 20 0.991 15870607 0.984 LysoPC(15:0) (2-{[(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010381 HMDB C23H48NO7P RJZVWDTYEWCUAR-JOCHJYFZSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 469 0.745 752 789 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.92
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2B Regular 11.813 406.2339 [M+H]+ 40 1.179 928034 0.923 (2S)-1-[6-Amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (2S)-1-[6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid 69862941 PubChem C21H31N3O5 RLAWWYSOJDYHDC-FQECFTEESA-N C1C[C@H](N(C1)C(=O)C(CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O 655 0.673 913 955 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.5
(3S,5R)-PIPERIDINE-3,4,5-TRIOL MSI2B Regular 10.071 134.0809 [M+H]+ 40 2.235 226172 0.96 Piperidine-3,4,5-triol (3S,5R)-piperidine-3,4,5-triol 445612 PubChem C5H11NO3 RMCNETIHECSPMZ-NGQZWQHPSA-N C1[C@H](C([C@H](CN1)O)O)O 420 0.763 769 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 7.03
METHYL (5S,6R)-5,6,7-TRIS(OXIDANYL)HEPTANOATE MSI2B Regular 3.024 143.0699 [M+H-CH6O2]+ 20 1.975 7454572 0.917 (5S,6R)-Methyl 5,6,7-trihydroxyheptanoate methyl (5S,6R)-5,6,7-tris(oxidanyl)heptanoate 10899465 PubChem C8H16O5 RNMFWAFZUNVQOR-NKWVEPMBSA-N COC(=O)CCC[C@@H]([C@@H](CO)O)O 732 0.789 819 833 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 4.56
L-PHENYLALANYL-L-SERINE MSI2B Regular 9.654 253.1178 [M+H]+ 20 0.819 8245213 0.797 Phe-Ser L-phenylalanyl-L-serine CHEBI:71032 ChEBI C12H16N2O4 ROHDXJUFQVRDAV-UWVGGRQHSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=O 201 0.79 926 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 11.24
(4-CHLORO-5,6-DIMETHYL-PYRIMIDIN-2-YL)AMINE MSI2B Regular 7.585 122.0708 [M+H-HCl]+ 20 1.198 214595 0.882 4-Chloro-5,6-dimethylpyrimidin-2-amine (4-chloro-5,6-dimethyl-pyrimidin-2-yl)amine 248655 PubChem C6H8ClN3 RRMVDLLCVGZDMH-UHFFFAOYSA-N CC1=C(N=C(N=C1Cl)N)C 488 0.879 937 982 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Halopyrimidines 2.56
3-(4-HYDROXY-3-METHOXY-PHENYL)-7-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CHROMONE MSI2B Regular 1.219 285.0758 [M+H-C6H10O5]+ 40 3.755 640152 0.828 3-(4-Hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 3-(4-hydroxy-3-methoxy-phenyl)-7-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chromone 13629778 PubChem C22H22O10 RSHRXECKTMWGSX-UHFFFAOYSA-N COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O 673 0.745 792 879 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 3.54
INDOLEPYRUVATE MSI2B Regular 7.806 204.0651 [M+H]+ 20 1.271 4881177 0.92 Indolepyruvate 3-(1H-indol-3-yl)-2-oxopropanoic acid Indolepyruvate HMDB0060484 HMDB C11H9NO3 RSTKLPZEZYGQPY-UHFFFAOYSA-N OC(=O)C(=O)CC1=CNC2=CC=CC=C12 262 0.683 743 775 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.5
(E)-3-(O-TOLYL)ACRYLIC ACID MSI2B Regular 5.468 145.0645 [M+H-H2O]+ 40 2.151 1745741 0.928 2-Methylcinnamic Acid (E)-3-(o-tolyl)acrylic acid 819020 PubChem C10H10O2 RSWBWHPZXKLUEX-VOTSOKGWSA-N CC1=CC=CC=C1/C=C/C(=O)O 917 0.79 950 975 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Cinnamic acids 1.48
6-PHENYLTHIOMORPHOLIN-3-ONE MSI2B Regular 12.919 120.0806 [M+H-C2H2SO]+ 40 1.694 8006379 0.936 6-Phenylthiomorpholin-3-one 6-phenylthiomorpholin-3-one 20242416 PubChem C10H11NOS RTCSYBNOEYGSSX-UHFFFAOYSA-N C1C(SCC(=O)N1)C2=CC=CC=C2 873 0.827 936 954 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiazinanes Thiomorpholines Phenylthiomorpholines 1.79
(2R,2'S,3'R,4'AS,6'R,8'AS)-2',3',4-TRIHYDROXY-1',1',4'A,6'-TETRAMETHYL-SPIRO[7,8-DIHYDRO-3H-FUR[2,3-E]ISOINDOLE-2,5'-DECALIN]-6-ONE MSI2B Regular 4.368 178.0492 [M+H-C14H24O2]+ 80 3.198 4220824 0.578 (2R,3S,4As,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one (2R,2'S,3'R,4'aS,6'R,8'aS)-2',3',4-trihydroxy-1',1',4'a,6'-tetramethyl-spiro[7,8-dihydro-3H-fur[2,3-e]isoindole-2,5'-decalin]-6-one 10069635 PubChem C23H31NO5 RUBLIKRGQGISNL-DXORJMCXSA-N C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(C[C@H]([C@H](C2(C)C)O)O)C 506 0.68 685 782 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 2.1
L-PROLYL-L-PROLINE MSI2B Regular 9.826 213.1231 [M+H]+ 40 0.094 282635100 0.97 Pro-Pro L-prolyl-L-proline CHEBI:73646 ChEBI C10H16N2O3 RWCOTTLHDJWHRS-YUMQZZPRSA-N OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 569 0.732 968 992 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 5.95
(3BETA,12BETA)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE MSI2B Regular 0.952 443.389 [M+H-C12H22O11]+ 20 4.199 7870117 0.625 (20S)-ginsenoside Rg3 (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside CHEBI:67991 ChEBI C42H72O13 RWXIFXNRCLMQCD-JBVRGBGGSA-N [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C 712 0.765 752 846 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 4.27
(25R)-CHOLEST-5-ENE-3BETA,7ALPHA,26-TRIOL MSI2B Regular 7.67 401.3416 [M+H-H2O]+ 20 3.66 911118 0.995 (25R)-7alpha,26-dihydroxycholesterol (25R)-cholest-5-ene-3beta,7alpha,26-triol CHEBI:76592 ChEBI C27H46O3 RXMHNAKZMGJANZ-GNENNHQYSA-N C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 554 0.719 717 798 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 1.58
4-[[2-[(E)-3-HYDROXYBUT-1-ENYL]-5-KETO-TETRAHYDROFURAN-3-YL]AMINO]BENZALDEHYDE MSI2B Regular 5.142 276.1228 [M+H]+ 40 3.901 2940514 0.801 Obscurolide A2 4-[[2-[(E)-3-hydroxybut-1-enyl]-5-keto-tetrahydrofuran-3-yl]amino]benzaldehyde 5467708 PubChem C15H17NO4 RYJWSNUDETVRFF-FARCUNLSSA-N CC(/C=C/C1C(CC(=O)O1)NC2=CC=C(C=C2)C=O)O 504 0.654 615 764 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Benzoyl derivatives 1.41
(2S,3R,4S,5S)-4-AZANYL-2-[6-(DIMETHYLAMINO)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLAN-3-OL MSI2B Regular 1.518 164.0928 [M+H-C5H9NO3]+ 80 2.844 33211164 0.958 (2S,3R,4S,5S)-4-Amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (2S,3R,4S,5S)-4-azanyl-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol 1265900 PubChem C12H18N6O3 RYSMHWILUNYBFW-MJYNKWILSA-N CN(C)C1=NC=NC2=C1N=CN2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O 955 0.908 963 974 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 7.05
[(2R)-3-HEXADECOXY-2-METHOXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE MSI2B Regular 5.413 496.3763 [M+H]+ 40 1.711 7403792 0.616 (2r)-3-(Hexadecyloxy)-2-methoxypropyl 2-(trimethylammonio)ethyl phosphate [(2R)-3-hexadecoxy-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 127599 PubChem C25H54NO6P RZNRKXGAJMGLIM-RUZDIDTESA-N CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC 898 0.751 925 943 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Dialkylglycerol-3-phosphocholines 3.67
6-METHYLNICOTINIC ACID MSI2B Regular 5.523 138.0547 [M+H]+ 80 2.274 56835456 0.968 6-Methylnicotinic acid 6-methylnicotinic acid 137860 PubChem C7H7NO2 RZOKQIPOABEQAM-UHFFFAOYSA-N CC1=NC=C(C=C1)C(=O)O 666 0.735 766 773 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 3.04
(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-ONE MSI2B Regular 1.116 271.0606 [M+H-H2O]+ 40 3.579 617259 0.638 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one HMDB0126018 HMDB C15H12O6 SBHXYTNGIZCORC-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1 526 0.689 760 847 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Flavanones 2.31
N-METHYLPYRROLIDIN-2-ONE MSI2B Regular 1.328 100.0753 [M+H]+ 20 0.688 2854164 0.976 Methyl pyrrolidone 1-methylpyrrolidin-2-one N-methylpyrrolidin-2-one DB12521 DrugBank C5H9NO SECXISVLQFMRJM-UHFFFAOYSA-N CN1CCCC1=O 610 0.822 999 999 MONA Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 2.87
L-PROLYL-L-GLUTAMINE MSI2B Regular 11.974 147.0761 [M+H-C5H7NO]+ 20 1.381 32074537 0.767 Pro-Gln L-prolyl-L-glutamine CHEBI:74757 ChEBI C10H17N3O4 SHAQGFGGJSLLHE-BQBZGAKWSA-N NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 819 0.748 874 959 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 13.43
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE MSI2B Regular 4.122 105.0697 [M+H-C2H5N]+ 40 1.068 54134210 0.967 2,3,4,5-Tetrahydro-1H-benzo[c]azepine 2,3,4,5-tetrahydro-1H-2-benzazepine 10464472 PubChem C10H13N SIQBPWRTJNBBER-UHFFFAOYSA-N C1CC2=CC=CC=C2CNC1 906 0.854 987 995 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines Benzazepines 3.11
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-DIMETHYLHEXYL]-3,5-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE MSI2B Regular 7.649 419.3523 [M+H]+ 20 3.224 630282 1 Yakkasterone (3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one 159461 PubChem C27H46O3 SJZZRXMQSAXCFD-ZCBMJONGSA-N C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C 233 0.66 653 725 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.47
ETHYL N-ACETYL-L-TYROSINATE MSI2B Regular 9.103 136.0756 [M+H-C5H8O3]+ 40 2.507 713334 0.94 ethyl N-acetyl-L-tyrosinate ethyl N-acetyl-L-tyrosinate CHEBI:28828 ChEBI C13H17NO4 SKAWDTAMLOJQNK-LBPRGKRZSA-N CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 876 0.818 912 939 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 2.1
(2-{[(2R)-2-HYDROXY-3-(TETRACOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.039 608.4653 [M+H]+ 40 2.216 868944 0.922 LysoPC(24:0) (2-{[(2R)-2-hydroxy-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010405 HMDB C32H66NO7P SKJMUADLQLZAGH-WJOKGBTCSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 719 0.652 853 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.9
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE MSI2B Regular 3.331 136.0616 [M+H-C5H7O5PS]+ 80 2.204 302001 0.791 (Sp)-cAMPS (2S,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one CHEBI:84615 ChEBI C10H12N5O5PS SMPNJFHAPJOHPP-LHKKBNDGSA-N Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O 670 0.766 893 980 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 3',5'-cyclic purine nucleoside phosphorothioates 3',5'-cyclic purine nucleoside phosphorothioates 8.44
(2S,3S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-3-METHYLPENTANOIC ACID MSI2B Regular 10.418 261.1443 [M+H]+ 40 1.269 5881668 0.99 Glutamylisoleucine (2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid HMDB0028822 HMDB C11H20N2O5 SNFUTDLOCQQRQD-ZKWXMUAHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 680 0.792 958 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.23
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.381 520.3398 [M+H]+ 40 1.848 2960259 0.974 [2-Hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 11988421 PubChem C26H50NO7P SPJFYYJXNPEZDW-UTJQPWESSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O 980 0.807 985 994 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 3.75
2-AMINO-3-CYCLOBUTYL-PROPIONIC ACID MSI2B Regular 4.51 144.1015 [M+H]+ 20 0.966 5721370 0.944 2-Amino-3-cyclobutylpropanoic acid 2-amino-3-cyclobutyl-propionic acid 21988066 PubChem C7H13NO2 SRGOJUDAJKUDAZ-UHFFFAOYSA-N C1CC(C1)CC(C(=O)O)N 408 0.723 926 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.44
4-[(2-CARBOXYETHYL)AMINO]BUTANOIC ACID MSI2B Regular 11.191 176.0919 [M+H]+ 20 2.245 2107361 0.768 N-Carboxyethyl-g-aminobutyric acid 4-[(2-carboxyethyl)amino]butanoic acid HMDB0002201 HMDB C7H13NO4 SRGQUICKDUQCKO-UHFFFAOYSA-N OC(=O)CCCNCCC(O)=O 883 0.809 901 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 8.41
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.356 510.3556 [M+H]+ 40 2.381 1396858 0.631 LysoPC(17:0) (2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0012108 HMDB C25H52NO7P SRRQPVVYXBTRQK-XMMPIXPASA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 852 0.699 894 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.88
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.237 550.3865 [M+H]+ 40 1.6 3761406 1 Butenoyl PAF [2-[(E)-but-2-enoyl]oxy-3-cetyloxy-propyl] 2-(trimethylammonio)ethyl phosphate 45138381 PubChem C28H56NO7P SRZBVCCSIMMDOV-QPSGOUHRSA-N CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C/C 834 0.769 920 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.7
1-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.791 480.3079 [M+H]+ 20 0.722 4627338 0.976 PC(15:1(9Z)/0:0) 1-(9Z-pentadecenoyl)-glycero-3-phosphocholine LMGP01050125 LipidMaps C23H46NO7P SUCJIOBGMPMVBJ-MZMPXXGTSA-N [C@](COC(=O)CCCCCCC/C=CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 526 0.87 790 795 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.89
(2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 0.989 586.2176 [M+H-C6H8O6]+ 20 2.127 12565665 0.79 Montelukast acyl-b-D-glucuronide (2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 11061671 PubChem C41H44ClNO9S SXJRVQZUUOADNS-IIHPLMAZSA-N CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O 805 0.799 892 986 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids NA Linear 1,3-diarylpropanoids 4.42
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID MSI2B Regular 0.974 249.1851 [M+H-C6H6INO2S]+ 20 3.256 5109880 0.776 I-SAP (Z)-7-[(1S,2S,3S,5R)-3-[(4-iodophenyl)sulfonylamino]-6,6-dimethyl-norpinan-2-yl]hept-5-enoic acid 5312147 PubChem C22H30INO4S SZNMERGTFJHNSM-JAWYFFTGSA-N CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=C(C=C3)I)C/C=CCCCC(=O)O)C 658 0.74 697 901 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 2.02
PIBERALINE MSI2B Regular 5.266 149.0707 [M+H-C9H11N]+ 40 1.326 1734666 0.947 piberaline CHEBI:135167 ChEBI C17H19N3O TZFUBYYADABEAV-UHFFFAOYSA-N C(=O)(N1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=N3 448 0.719 907 932 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids and derivatives 3.32
6,7,8,3',4'-PENTAMETHOXYISOFLAVANQUINONE MSI2B Regular 7.81 197.0809 [M+H-C10H10O4]+ 40 2.552 361324 0.93 Abruquinone B 6,7,8,3',4'-Pentamethoxyisoflavanquinone LMPK12080057 LipidMaps C20H22O8 TZOHVRDKXUMVIU-UHFFFAOYSA-N C1(=C(C2=C(C=C1OC)CC(CO2)C=3C(C(=C(C(C3)=O)OC)OC)=O)OC)OC 485 0.691 752 803 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavanquinones Isoflavanquinones 2.08
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 6.294 190.0497 [M+H-C2H4]+ 40 0.983 81402672 0.97 ethyl 4-hydroxyquinoline-2-carboxylate 4-keto-1H-quinoline-2-carboxylic acid ethyl ester 282844 PubChem C12H11NO3 UACLREXZGKWWIC-UHFFFAOYSA-N CCOC(=O)C1=CC(=O)C2=CC=CC=C2N1 812 0.788 963 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.65
(1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-TRIMETHYL-3-OXIDANYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2B Regular 6.418 269.2264 [M+H-2H2O]+ 40 3.394 821867 1 UNII-7KAL9E4S8D (1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-trimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 12133280 PubChem C20H32O2 UBSQZFBBZMBPFF-XHSSWRBBSA-N C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C)O 861 0.833 894 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 1.15
4-METHOXY-2,6-DIMETHYL-PHENOL MSI2B Regular 6.427 121.0645 [M+H-CH4O]+ 40 1.887 2255610 0.992 4-Methoxy-2,6-dimethylphenol 4-methoxy-2,6-dimethyl-phenol 73996 PubChem C9H12O2 UCHRDYUBDZOFBJ-UHFFFAOYSA-N CC1=CC(=CC(=C1O)C)OC 914 0.792 935 935 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1.27
LPC O-22:1 MSI2B Regular 5.254 564.4393 [M+H]+ 40 1.518 2752973 0.99 LPC O-22:1 MDLB:0316161 MS-DIAL LipidBlast C30H62NO6P UCVNAFBEVWCUSK-SEYXRHQNNA-N CCCCCCCCC=C/CCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 720 0.74 808 911 LipidBlast-Pos 3.75
(1-ETHYL-4-PIPERIDYL)AMINE MSI2B Regular 15.77 129.1382 [M+H]+ 20 1.647 3985701 0.83 1-ethylpiperidin-4-amine (1-ethyl-4-piperidyl)amine 3734990 PubChem C7H16N2 UFETTXCVHFVMPU-UHFFFAOYSA-N CCN1CCC(CC1)N 513 0.669 767 837 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 4.27
2-AMINO-3-[4-HYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]PROPIONIC ACID MSI2B Regular 3.918 250.1436 [M+H]+ 40 3.147 8418015 0.767 2-Amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid 2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propionic acid 23760112 PubChem C14H19NO3 UFFPHPAGEHMRFF-UHFFFAOYSA-N CC(=CCC1=C(C=CC(=C1)CC(C(=O)O)N)O)C 595 0.656 700 766 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.51
1-(3-MERCAPTOPROPANOYL)-6-METHYL-PIPECOLINIC ACID MSI2B Regular 14.84 144.1019 [M+H-C3H4SO]+ 20 2.021 516965 0.531 1-(3-Mercaptopropanoyl)-6-methylpiperidine-2-carboxylic acid 1-(3-mercaptopropanoyl)-6-methyl-pipecolinic acid 2834684 PubChem C10H17NO3S UHIOKYGCFGNNCU-UHFFFAOYSA-N CC1CCCC(N1C(=O)CCS)C(=O)O 311 0.714 775 987 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.77
PC O-17:0 MSI2B Regular 5.163 510.3545 [M+H]+ 20 0.665 7485940 1 PC O-17:0 MDLB:0374616 MS-DIAL LipidBlast C25H52NO7P UHSLTHBXDXKKEO-UHFFFAOYNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC 559 0.807 956 990 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 3.74
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID MSI2B Regular 8.068 141.0654 [M+H]+ 20 1.015 224192265 0.955 Pi-Methylimidazoleacetic acid 2-(1-methyl-1H-imidazol-5-yl)acetic acid HMDB0004988 HMDB C6H8N2O2 UJCGYTCAMOHYCG-UHFFFAOYSA-N CN1C=NC=C1CC(O)=O 248 0.67 565 642 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 4.53
(2S)-1-[(2S)-2-AMINO-3-CARBOXYPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2B Regular 13.195 231.0973 [M+H]+ 20 2.549 246227 0.932 Aspartyl-L-proline (2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid HMDB0002335 HMDB C9H14N2O5 UKGGPJNBONZZCM-WDSKDSINSA-N N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O 682 0.724 845 948 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 10.69
9-(TETRAHYDROFURAN-2-YL)-9H-PURIN-6-AMINE MSI2B Regular 6.799 136.0617 [M+H-C4H6O]+ 40 2.161 57374 0.837 9-(tetrahydrofuryl)adenine 9-(tetrahydrofuran-2-yl)-9H-purin-6-amine CHEBI:90232 ChEBI C9H11N5O UKHMZCMKHPHFOT-UHFFFAOYSA-N C12=C(N=CN1C3OCCC3)C(=NC=N2)N 425 0.686 725 939 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 3.11
5,7-DIMETHYLQUINOLIN-8-OL MSI2B Regular 3.907 174.0911 [M+H]+ 40 2.765 1098343 0.94 5,7-Dimethyl-8-hydroxyquinoline 5,7-dimethylquinolin-8-ol 762732 PubChem C11H11NO UKWMNFHGYXRSFQ-UHFFFAOYSA-N CC1=CC(=C(C2=C1C=CC=N2)O)C 599 0.67 732 754 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives 8-hydroxyquinolines 8-hydroxyquinolines 1.73
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE MSI2B Regular 3.793 138.0911 [M+H-H2O]+ 40 2.757 16802388 0.957 6-Hydroxytropinone (1R,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one 51346151 PubChem C8H13NO2 UOHSTKWPZWFYTF-LSBSRIOGSA-N CN1[C@@H]2CC([C@H]1CC(=O)C2)O 602 0.663 709 873 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 5.57
4-METHYLPIPECOLINIC ACID MSI2B Regular 4.497 144.1014 [M+H]+ 20 0.521 6393732 0.931 4-Methylpiperidine-2-carboxylic acid 4-methylpipecolinic acid 4478243 PubChem C7H13NO2 UQHCHLWYGMSPJC-UHFFFAOYSA-N CC1CCNC(C1)C(=O)O 223 0.739 965 998 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.31
IMIDAZO[1,2-A]PYRIDINE MSI2B Regular 3.82 119.0599 [M+H]+ 20 1.07 524118 0.96 Imidazo[1,2-a]pyridine imidazo[1,2-a]pyridine 78960 PubChem C7H6N2 UTCSSFWDNNEEBH-UHFFFAOYSA-N C1=CC2=NC=CN2C=C1 561 0.788 937 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyridines Imidazopyridines 2.52
N-OLEOYL PHENYLALANINE MSI2B Regular 1.124 430.3329 [M+H]+ 20 0.825 14626233 0.98 N-Oleoyl phenylalanine (2S)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}-3-phenylpropanoic acid N-oleoyl phenylalanine HMDB0062336 HMDB C27H43NO3 UWKNPULCJWBBDD-JRUKXMRZSA-N [H]C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O 355 0.759 897 908 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.34
7-ETHOXY-4H-1,4-BENZOTHIAZIN-3-ONE MSI2B Regular 4.957 182.0266 [M+H-C2H4]+ 40 3.35 2867529 0.411 7-Ethoxy-4H-benzo[1,4]thiazin-3-one 7-ethoxy-4H-1,4-benzothiazin-3-one 768468 PubChem C10H11NO2S UYUUNYNVHRTORT-UHFFFAOYSA-N CCOC1=CC2=C(C=C1)NC(=O)CS2 419 0.706 603 653 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazines Benzothiazines 1.84
TRANS-ZEATIN MSI2B Regular 5.514 220.1189 [M+H]+ 40 1.834 29829759 0.963 Cis-zeatin (2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol trans-zeatin HMDB0012204 HMDB C10H13N5O UZKQTCBAMSWPJD-FARCUNLSSA-N CC(CO)=C/CNC1=NC=NC2=C1NC=N2 725 0.694 846 872 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 3.8
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE MSI2B Regular 7.053 158.1173 [M+H-C20H32O6]+ 80 2.132 10176791 0.959 (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione 75368718 PubChem C28H47NO8 UZQBOFAUUTZOQE-SOSMEOBRSA-N CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O 435 0.661 663 700 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosaccharides 3.63
(2R,3R,4S)-2-ADENIN-9-YL-5-METHYLENE-2-METHYLOL-TETRAHYDROFURAN-3,4-DIOL MSI2B Regular 1.74 280.1042 [M+H]+ 20 0.505 23131959 0.864 decoyinine (2R,3R,4S)-2-adenin-9-yl-5-methylene-2-methylol-tetrahydrofuran-3,4-diol 121578 PubChem C11H13N5O4 UZSSGAOAYPICBZ-SOCHQFKDSA-N C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O 528 0.71 938 993 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 6.62
4-[2-[(2-ETHYL-2,3-DIHYDROXY-BUTANOYL)OXYMETHYL]ANILINO]-4-KETO-BUTYRIC ACID MSI2B Regular 3.648 206.0808 [M+H-C6H12O4]+ 20 1.411 39875204 0.66 4-[2-[(2-Ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid 4-[2-[(2-ethyl-2,3-dihydroxy-butanoyl)oxymethyl]anilino]-4-keto-butyric acid 51136455 PubChem C17H23NO7 VDRDRMCAECTSGB-UHFFFAOYSA-N CCC(C(C)O)(C(=O)OCC1=CC=CC=C1NC(=O)CCC(=O)O)O 402 0.711 760 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Benzyloxycarbonyls 4.75
2-CHLORO-N-{[(6-IMINO-2-METHYL-1,6-DIHYDROPYRIMIDIN-5-YL)METHYL]-C-HYDROXYCARBONIMIDOYL}-N-NITROSOETHAN-1-AMINE MSI2B Regular 2.377 165.0768 [M+H-C2H5ClN2O]+ 40 1.061 26174430 0.848 Nimustine 2-chloro-N-{[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-C-hydroxycarbonimidoyl}-N-nitrosoethan-1-amine DB13069 DrugBank C9H13ClN6O2 VFEDRRNHLBGPNN-UHFFFAOYSA-N CC1=NC=C(CN=C(O)N(CCCl)N=O)C(=N)N1 454 0.701 928 979 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 5.44
N-BUTANOYL-LHOMOSERINE LACTONE MSI2B Regular 8.766 102.0546 [M+H-C4H6O]+ 20 1.199 1842346 0.988 N-butanoyl-lhomoserine lactone LMFA08030002 LipidMaps C8H13NO3 VFFNZZXXTGXBOG-UHFFFAOYSA-N C1(C(OCC1)=O)NC(CCC)=O 934 0.903 998 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 2.25
2-[4-[(2-PHENOXYACETYL)AMINO]PHENYL]ACETIC ACID MSI2B Regular 5.136 164.0704 [M+H-C7H6O2]+ 40 2.218 1160425 0.988 {4-[(Phenoxyacetyl)amino]phenyl}acetic acid 2-[4-[(2-phenoxyacetyl)amino]phenyl]acetic acid 309588 PubChem C16H15NO4 VFSJMHWKTYLLQM-UHFFFAOYSA-N C1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)CC(=O)O 620 0.711 809 847 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 2.46
3-(2,5-DIMETHYLPYRROL-1-YL)-4-HYDROXY-BENZOIC ACID MSI2B Regular 4.62 232.0967 [M+H]+ 80 3.59 30731522 0.981 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid 776830 PubChem C13H13NO3 VGMWQYFVGDAXSK-UHFFFAOYSA-N CC1=CC=C(N1C2=C(C=CC(=C2)C(=O)O)O)C 560 0.651 682 768 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Phenylpyrroles 1.78
LPC(O-16:0) MSI2B Regular 5.541 482.3607 [M+H]+ 40 2.054 920633 0.919 PC(O-16:0/0:0) 1-hexadecyl-sn-glycero-3-phosphocholine LPC(O-16:0) LMGP01060010 LipidMaps C24H52NO6P VLBPIWYTPAXCFJ-XMMPIXPASA-N [C@](COCCCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 929 0.744 945 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Monoalkylglycerophosphocholines 3.81
3-AMINOBENZOTHIOPHENE-2-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 9.227 208.0425 [M+H]+ 40 2.073 13949191 0.969 Methyl 3-aminobenzo[b]thiophene-2-carboxylate 3-aminobenzothiophene-2-carboxylic acid methyl ester 874720 PubChem C10H9NO2S VLHHEYMZLXKSQO-UHFFFAOYSA-N COC(=O)C1=C(C2=CC=CC=C2S1)N 529 0.674 801 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiophenes 1-benzothiophenes 1-benzothiophenes 1.65
L-TYROSYL-L-PROLINE MSI2B Regular 9.022 279.1326 [M+H]+ 20 1.845 1425690 0.859 Tyr-Pro L-tyrosyl-L-proline CHEBI:141456 ChEBI C14H18N2O4 VNYDHJARLHNEGA-RYUDHWBXSA-N C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2 759 0.768 893 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.31
(2S)-2,6-DIAMINO-N-[(2S)-1-PHENYLPROPAN-2-YL]HEXANAMIDE MSI2B Regular 7.049 129.1018 [M+H-C9H13N]+ 20 0.952 4312521 0.581 Lisdexamfetamine (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide HMDB0015385 HMDB C15H25N3O VOBHXZCDAVEXEY-JSGCOSHPSA-N C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN 222 0.729 878 965 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid amides 4.81
CER(D18:1/18:0) MSI2B Regular 0.941 566.5499 [M+H]+ 20 2.317 3952349 0.519 Ceramide (d18:1/18:0) N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide Cer(d18:1/18:0) HMDB0004950 HMDB C36H71NO3 VODZWWMEJITOND-NXCSZAMKSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCCCCC 618 0.655 669 793 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 2.36
3,9-DIMETHOXYPTEROCARPAN MSI2B Regular 4.563 137.0597 [M+H-C9H8O2]+ 40 2.482 102701 0.862 (-)-Homopterocarpin 3,9-Dimethoxypterocarpan LMPK12070031 LipidMaps C17H16O4 VPGIGLKLCFOWDN-UHFFFAOYSA-N C1(=CC2=C(C=C1)C3C(CO2)C=4C(=CC(=CC4)OC)O3)OC 597 0.717 771 870 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Pterocarpans 1.27
ACETIC ACID (10-ACETOXY-9-HYDROXY-5,13,16-TRIKETO-2,7,7,11,15,17-HEXAMETHYL-18-METHYLENE-6,14-DIOXATETRACYCLO[9.8.0.02,8.012,17]NONADECAN-3-YL) ESTER MSI2B Regular 1.049 457.222 [M+H-C2H6O3]+ 20 4.287 3329374 1 (10-Acetyloxy-9-hydroxy-2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadecan-3-yl) acetate acetic acid (10-acetoxy-9-hydroxy-5,13,16-triketo-2,7,7,11,15,17-hexamethyl-18-methylene-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadecan-3-yl) ester 45782759 PubChem C28H38O10 VPQXGRQIXIAIQO-UHFFFAOYSA-N CC1C(=O)C2(C(C(=O)O1)C3(C(CC2=C)C4(C(CC(=O)OC(C4C(C3OC(=O)C)O)(C)C)OC(=O)C)C)C)C 429 0.699 590 679 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyrans 2.09
L-THREONYL-L-ALANINE MSI2B Regular 11.629 191.1025 [M+H]+ 20 1.465 353381 0.933 Thr-Ala L-threonyl-L-alanine CHEBI:74824 ChEBI C7H14N2O4 VPZKQTYZIVOJDV-LMVFSUKVSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O 733 0.772 941 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 12.74
2-AMINO-3-PHENYL-PROPIONIC ACID METHYL ESTER MSI2B Regular 2.25 180.1018 [M+H]+ 40 1.891 11405326 0.925 Methyl 2-amino-3-phenylpropanoate 2-amino-3-phenyl-propionic acid methyl ester 75737 PubChem C10H13NO2 VSDUZFOSJDMAFZ-UHFFFAOYSA-N COC(=O)C(CC1=CC=CC=C1)N 845 0.811 885 892 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.37
5-METHOXY-2-METHYL-1H-INDOLE MSI2B Regular 5.688 162.0912 [M+H]+ 40 2.893 688156 0.448 5-Methoxy-2-methylindole 5-methoxy-2-methyl-1H-indole 70642 PubChem C10H11NO VSWGLJOQFUMFOQ-UHFFFAOYSA-N CC1=CC2=C(N1)C=CC(=C2)OC 471 0.665 648 841 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 1.62
(1S,2S,5R,6S)-2-AMINOBICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID MSI2B Regular 3.645 186.0758 [M+H]+ 20 1.985 10028825 0.766 Eglumetad (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 213056 PubChem C8H11NO4 VTAARTQTOOYTES-RGDLXGNYSA-N C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N 440 0.667 698 772 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.97
(3S,10S,13R,14R,17R)-17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,7,11,12,14,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2B Regular 5.828 367.3366 [M+H-H2O]+ 40 3.575 714210 1 8(9)-dehydrocholesterol (3S,10S,13R,14R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 6400602 PubChem C27H44O VUKORTMHZDZZFR-AEBZCZTFSA-N CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C 746 0.811 855 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 1.17
(1R,2R,4AS,6AS,6BR,10R,11S,12R,12AR)-1,10,11,12-TETRAHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2B Regular 1.079 441.3363 [M+H-CH4O3]+ 20 3.755 16314916 0.559 (1R,2R,4As,6aS,6bR,10R,11S,12R,12aR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (1R,2R,4aS,6aS,6bR,10R,11S,12R,12aR)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 45359819 PubChem C30H48O6 VULLSLYDWNGNKZ-WSUAMRMCSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4([C@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)C2[C@]1(C)O)C)C(=O)O 428 0.677 588 702 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 3.54
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID MSI2B Regular 3.856 196.0968 [M+H]+ 40 2.309 2359304 0.676 3-Amino-4-(4-hydroxyphenyl)butyric Acid 3-amino-4-(4-hydroxyphenyl)butyric acid 3605157 PubChem C10H13NO3 VUNPIAMEJXBAFP-UHFFFAOYSA-N C1=CC(=CC=C1CC(CC(=O)O)N)O 587 0.655 717 851 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.61
7-METHOXY-2-METHYL-4-QUINOLONE MSI2B Regular 4.299 190.086 [M+H]+ 80 3.34 7353568 0.943 7-Methoxy-2-methylquinolin-4-ol 7-methoxy-2-methyl-4-quinolone 4250952 PubChem C11H11NO2 VXLZVELXYBOECH-UHFFFAOYSA-N CC1=CC(=O)C2=C(N1)C=C(C=C2)OC 655 0.679 750 872 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 1.62
LPC(14:0) MSI2B Regular 5.296 468.3085 [M+H]+ 20 0.497 3713878 0.955 LysoPC(14:0/0:0) (2-{[(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium LPC(14:0) HMDB0010379 HMDB C22H46NO7P VXUOFDJKYGDUJI-OAQYLSRUSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 325 0.8 729 743 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.92
4-AMINO-1-METHYL-CHROMENO[3,4-C]PYRIDIN-5-ONE MSI2B Regular 6.741 227.0814 [M+H]+ 40 2.791 4427459 0.909 4-Amino-1-methyl-5h-chromeno[3,4-c]pyridin-5-one 4-amino-1-methyl-chromeno[3,4-c]pyridin-5-one 780919 PubChem C13H10N2O2 VZLKYPOYSSGXNH-UHFFFAOYSA-N CC1=CN=C(C2=C1C3=CC=CC=C3OC2=O)N 602 0.704 715 736 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Chromenopyridines 2.02
MORPHINE-3-GLUCURONIDE MSI2B Regular 5.581 286.1435 [M+H-C6H8O6]+ 80 3.608 6983434 0.973 Morphine-3-glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid HMDB0041936 HMDB C23H27NO9 WAEXKFONHRHFBZ-ZXDZBKESSA-N [H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)C=C[C@@H]1[C@@]45CCN2C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 955 0.919 962 967 NIST17 MSMS Organic compounds Alkaloids and derivatives Morphinans NA Morphinans 7.58
(1-ETHYL-3-PIPERIDYL)AMINE MSI2B Regular 15.72 129.1381 [M+H]+ 20 1.75 1820452 0.764 1-ethylpiperidin-3-amine (1-ethyl-3-piperidyl)amine 98094 PubChem C7H16N2 WAKUKXKZEXFXJP-UHFFFAOYSA-N CCN1CCCC(C1)N 563 0.74 829 927 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 4.3
L-SERYL-L-PROLINE MSI2B Regular 11.903 203.1023 [M+H]+ 20 1.996 559290 0.733 Ser-Pro L-seryl-L-proline CHEBI:74820 ChEBI C8H14N2O4 WBAXJMCUFIXCNI-WDSKDSINSA-N N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O 474 0.695 846 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.77
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.407 508.3762 [M+H]+ 40 1.726 19402718 0.977 LysoPC(P-18:0) (2-{[(2R)-2-hydroxy-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0013122 HMDB C26H54NO6P WBOMIOWRFSPZMC-AYICAFKVSA-N CCCCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 948 0.793 961 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl)-glycero-3-phosphocholines 3.8
4-(METHYLAMMONIO)-4-(3-PYRIDYL)BUTYRATE MSI2B Regular 7.883 164.0704 [M+H-CH5N]+ 80 2.896 314964 0.987 4-(methylammonio)-4-(3-pyridinyl)butanoate 4-(methylammonio)-4-(3-pyridyl)butyrate 74703699 PubChem C10H14N2O2 WERGJLUDJRKXIV-UHFFFAOYSA-N C[NH2+]C(CCC(=O)[O-])C1=CN=CC=C1 690 0.724 796 902 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 6.76
1-ACETYLISONIPECOTIC ACID MSI2B Regular 2.138 172.0963 [M+H]+ 20 2.411 1931518 0.921 1-Acetylpiperidine-4-carboxylic acid 1-acetylisonipecotic acid 117255 PubChem C8H13NO3 WFCLWJHOKCQYOQ-UHFFFAOYSA-N CC(=O)N1CCC(CC1)C(=O)O 764 0.77 820 948 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 3.19
1-[(E)-CINNAMYL]PIPERAZINE MSI2B Regular 6.119 117.0697 [M+H-C4H10N2]+ 40 2.087 351587 1 1-Cinnamylpiperazine 1-[(E)-cinnamyl]piperazine 726896 PubChem C13H18N2 WGEIOMTZIIOUMA-QPJJXVBHSA-N C1CN(CCN1)C/C=C/C2=CC=CC=C2 824 0.725 932 956 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Styrenes Styrenes 2.82
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID MSI2B Regular 7.722 120.0806 [M+H-C17H32O3]+ 80 1.937 125039523 0.965 2-(14-Methylpentadecanoylamino)-3-phenylpropanoic acid 2-(14-methylpentadecanoylamino)-3-phenyl-propionic acid 102571592 PubChem C25H41NO3 WICAPTTWPBEVPW-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 873 0.79 897 925 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.17
1-[(2-{4-[BROMO(DIFLUORO)METHOXY]PHENYL}-2-METHYLPROPOXY)METHYL]-3-PHENOXYBENZENE MSI2B Regular 2.985 183.0805 [M+H-C11H13F2BrO2]+ 40 2.915 7327543 0.652 halfenprox 1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene CHEBI:39368 ChEBI C24H23BrF2O3 WIFXJBMOTMKRMM-UHFFFAOYSA-N CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1 794 0.797 845 885 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 1.11
4-[2-[(1R,4AS,5R,8AS)-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL]-2H-FURAN-5-ONE MSI2B Regular 11.021 319.2275 [M+H]+ 40 3.102 174876 0.978 andrograpanin 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 11666871 PubChem C20H30O3 WKKBRRFSRMDTJB-JYBIWHBTSA-N C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO 483 0.698 734 851 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 1.05
(2-{[(2R)-2-HYDROXY-3-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 5.225 518.3222 [M+H]+ 20 0.952 4133566 0.994 LysoPC(18:3(9Z,12Z,15Z)) (2-{[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010388 HMDB C26H48NO7P WKQNRCYKYCKESD-YVHLTTHBSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 415 0.796 900 976 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 3.71
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID MSI2B Regular 4.313 177.0911 [M+H-2H2O]+ 40 2.994 286370 0.923 (2E,5E)-3,5,7-Trimethylocta-2,5-dienedioic acid (2E,5E)-3,5,7-trimethylocta-2,5-dienedioic acid 102571597 PubChem C11H16O4 WLVNOJMYBIEIPJ-KQQUZDAGSA-N CC(/C=C(C)/C/C(=C/C(=O)O)/C)C(=O)O 729 0.714 820 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.76
[4-(AMINOMETHYL)PHENYL]METHANOL MSI2B Regular 8.207 120.0806 [M+H-H2O]+ 40 2.112 299600 0.975 (4-(Aminomethyl)phenyl)methanol [4-(aminomethyl)phenyl]methanol 6496943 PubChem C8H11NO WMOUKOAUAFESMR-UHFFFAOYSA-N C1=CC(=CC=C1CN)CO 824 0.752 914 956 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 6.14
1-AZANIUMYLCYCLOHEXANE-1-CARBOXYLATE MSI2B Regular 0.769 144.1014 [M+H]+ 20 2.003 136721 0.507 1-amino-1-cyclohexanecarboxylic acid 1-aminocyclohexane-1-carboxylic acid 1-azaniumylcyclohexane-1-carboxylate CHEBI:86534 ChEBI C7H13NO2 WOXWUZCRWJWTRT-UHFFFAOYSA-N NC1(CCCCC1)C(O)=O 300 0.693 745 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 8
ALA PRO MSI2B Regular 10.65 187.1075 [M+H]+ 20 0.576 4243798 0.954 Ala Pro METLIN:23860 METLIN C8H14N2O3 WPWUFUBLGADILS-UHFFFAOYSA-N C(N)(C)C(=O)N1C(CCC1)C(=O)O 699 0.864 983 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7.86
ECTOINE MSI2B Regular 9.512 143.0811 [M+H]+ 20 1.015 36027179 0.965 ectoine (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Ectoine CHEBI:27592 ChEBI C6H10N2O2 WQXNXVUDBPYKBA-YFKPBYRVSA-N CC1=N[C@@H](CCN1)C(O)=O 560 0.88 932 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 8.32
N-(4-HYDROXYPHENYL)GLYCINE MSI2B Regular 2.87 168.0653 [M+H]+ 40 2.094 2507105 0.836 N-(p-hydroxyphenyl)glycine N-(4-hydroxyphenyl)glycine CHEBI:55443 ChEBI C8H9NO3 WRUZLCLJULHLEY-UHFFFAOYSA-N OC(=O)CNc1ccc(O)cc1 553 0.654 826 891 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 5.66
PE O-16:1_2:0 MSI2B Regular 5.976 480.3078 [M+H]+ 20 0.926 1496502 0.978 PE O-16:1_2:0 MDLB:0395048 MS-DIAL LipidBlast C23H46NO7P WTCZQXQDKUMKQL-HJWRWDBZNA-N CCCCCCC=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(C)=O 517 0.65 888 999 LipidBlast-Pos 4.39
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID MSI2B Regular 5.841 152.0704 [M+H-CH2O2]+ 40 2.255 190764 0.486 DL-Dopa 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid HMDB0000609 HMDB C9H11NO4 WTDRDQBEARUVNC-UHFFFAOYSA-N NC(CC1=CC=C(O)C(O)=C1)C(O)=O 686 0.704 827 861 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 10.51
LPC O-24:2 MSI2B Regular 5.213 590.4547 [M+H]+ 40 1.56 1565345 0.989 LPC O-24:2 MDLB:0316170 MS-DIAL LipidBlast C32H64NO6P WTGZTYQZOYYDKH-HDXUUTQWNA-N CCCCCCCC=C/CC=C/CCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 665 0.727 780 909 LipidBlast-Pos 3.79
2-(1H-BENZIMIDAZOL-2-YLTHIO)ETHYL-DIETHYL-AMINE MSI2B Regular 11.059 100.1116 [M+H-C7H6N2S]+ 20 1.345 1102624 0.712 Benzimidazole, 2-((2-(diethylamino)ethyl)thio)- 2-(1H-benzimidazol-2-ylthio)ethyl-diethyl-amine 28909 PubChem C13H19N3S WVJJDNQWZCDSAS-UHFFFAOYSA-N CCN(CC)CCSC1=NC2=CC=CC=C2N1 452 0.767 839 971 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 3.18
4-METHOXY-3,5-DIMETHYL-BENZOIC ACID MSI2B Regular 7.298 137.096 [M+H-CO2]+ 40 2.393 2439558 0.981 3,5-Dimethyl-4-methoxybenzoic acid 4-methoxy-3,5-dimethyl-benzoic acid 88944 PubChem C10H12O3 WXVQURJGDUNJCS-UHFFFAOYSA-N CC1=CC(=CC(=C1OC)C)C(=O)O 756 0.711 871 923 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Methoxybenzoic acids and derivatives 1.19
(2R)-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-METHYL-VALERIC ACID MSI2B Regular 12.559 288.2027 [M+H]+ 40 0.584 5443568 0.944 (2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methylpentanoic acid (2R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-valeric acid 92146624 PubChem C12H25N5O3 WYBVBIHNJWOLCJ-DTWKUNHWSA-N CC(C)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N 575 0.793 952 975 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 9.61
2-AMINO-2-CYCLOPENTYL-ACETIC ACID MSI2B Regular 5.95 144.1019 [M+H]+ 40 2.446 1647286 0.988 2-Amino-2-cyclopentylacetic acid 2-amino-2-cyclopentyl-acetic acid 224366 PubChem C7H13NO2 XBPKRVHTESHFAA-UHFFFAOYSA-N C1CCC(C1)C(C(=O)O)N 898 0.842 928 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 8.21
(1-AMINOCYCLOBUTYL)METHYLAMINE MSI2B Regular 13.61 101.107 [M+H]+ 20 0.535 2149285 0.978 1-(Aminomethyl)cyclobutanamine (1-aminocyclobutyl)methylamine 17860889 PubChem C5H12N2 XCJMSKRFAJQWSS-UHFFFAOYSA-N C1CC(C1)(CN)N 597 0.798 981 999 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Primary amines 6.27
4-METHOXY-2-[(E)-STYRYL]-2,3-DIHYDROPYRAN-6-ONE MSI2B Regular 2.536 213.0909 [M+H-H2O]+ 40 1.626 89379208 0.963 kavain 4-methoxy-2-[(E)-styryl]-2,3-dihydropyran-6-one 5369129 PubChem C14H14O3 XEAQIWGXBXCYFX-BQYQJAHWSA-N COC1=CC(=O)OC(C1)/C=C/C2=CC=CC=C2 792 0.765 883 892 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Kavalactones NA Kavalactones 1.35
LPC O-22:0 MSI2B Regular 5.231 566.4549 [M+H]+ 40 1.781 927087 0.995 LPC O-22:0 MDLB:0316160 MS-DIAL LipidBlast C30H64NO6P XFOSVRQLSZRDHZ-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 677 0.683 786 918 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Monoalkylglycerophosphocholines 3.78
N-(2-FLUOROPHENYL)-3-MORPHOLINO-PROPIONAMIDE MSI2B Regular 9.092 100.0755 [M+H-C8H8FNO]+ 40 1.091 2602554 0.839 N-(2-Fluorophenyl)-3-morpholin-4-ylpropanamide N-(2-fluorophenyl)-3-morpholino-propionamide 575001 PubChem C13H17FN2O2 XGWZQHFZNYNRIE-UHFFFAOYSA-N C1COCCN1CCC(=O)NC2=CC=CC=C2F 214 0.745 485 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.33
N-(4-ACETAMIDOPHENYL)CYCLOPROPANECARBOXAMIDE MSI2B Regular 3.552 177.102 [M+H-C2H2O]+ 80 3.065 690691 0.963 N-[4-(Acetylamino)phenyl]cyclopropanecarboxamide N-(4-acetamidophenyl)cyclopropanecarboxamide 310169 PubChem C12H14N2O2 XJFJFROTOPBZCO-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)NC(=O)C2CC2 517 0.652 696 756 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2
N-ACETYLHISTAMINE MSI2B Regular 5.557 154.0973 [M+H]+ 40 1.599 10430314 0.966 N-Acetylhistamine N-[2-(1H-imidazol-5-yl)ethyl]acetamide N-Acetylhistamine HMDB0013253 HMDB C7H11N3O XJWPISBUKWZALE-UHFFFAOYSA-N CC(=O)NCCC1=CN=CN1 961 0.858 983 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-acetyl-2-arylethylamines 3.79
L-HISTIDYL-L-PHENYLALANINE MSI2B Regular 10.322 303.1451 [M+H]+ 40 2.216 280219 0.735 His-Phe L-histidyl-L-phenylalanine CHEBI:141438 ChEBI C15H18N4O3 XMAUFHMAAVTODF-STQMWFEESA-N C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)CC=2C=CC=CC2 806 0.688 871 969 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 8.95
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE MSI2B Regular 0.875 371.1016 [M+H]+ 20 2.021 1174560 0.834 Cyclomethicone 5 decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane DB11244 DrugBank C10H30O5Si5 XMSXQFUHVRWGNA-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 818 0.715 895 942 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 2.01
N-[2-(2-CARBAMOYLPYRROLIDINO)-1-(1H-IMIDAZOL-5-YLMETHYL)-2-KETO-ETHYL]-5-KETO-PYRROLIDINE-2-CARBOXAMIDE MSI2B Regular 6.507 363.1776 [M+H]+ 40 3.425 1332841 0.817 Thyrotropin releasing hormone N-[2-(2-carbamoylpyrrolidino)-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide 32281 PubChem C16H22N6O4 XNSAINXGIQZQOO-UHFFFAOYSA-N C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N 528 0.682 717 877 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 9.59
GLYCYLGLYCYL-L-LEUCINE MSI2B Regular 7.776 132.1019 [M+H-C4H6N2O2]+ 20 0.08 165939080 0.96 Gly-Gly-Leu glycylglycyl-L-leucine CHEBI:73904 ChEBI C10H19N3O4 XPJBQTCXPJNIFE-ZETCQYMHSA-N CC(C)C[C@H](NC(=O)CNC(=O)CN)C(O)=O 753 0.997 999 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 12.18
1-(CYCLOHEXYLMETHYL)PROLINE MSI2B Regular 7.16 116.0703 [M+H-C7H12]+ 20 1.608 281381 0.598 1-(Cyclohexylmethyl)pyrrolidine-2-carboxylic acid 1-(cyclohexylmethyl)proline 16243983 PubChem C12H21NO2 XRYRJXQJSTWFDB-UHFFFAOYSA-N C1CCC(CC1)CN2CCCC2C(=O)O 324 0.684 788 996 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.11
(2S,4S)-4-CYCLOHEXYLPROLINE MSI2B Regular 3.48 198.1488 [M+H]+ 40 2.924 446568 0.804 trans-4-Cyclohexyl-L-proline (2S,4S)-4-cyclohexylproline 9815559 PubChem C11H19NO2 XRZWVSXEDRYQGC-ZJUUUORDSA-N C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O 449 0.656 534 778 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.61
2-PIPERIDINOPROPAN-2-OL MSI2B Regular 5.769 144.1383 [M+H]+ 20 2.509 2536466 0.637 2-(piperidin-1-yl)propan-2-ol 2-piperidinopropan-2-ol 79133 PubChem C8H17NO XTEWQKVQIZMKLM-UHFFFAOYSA-N CC(C)(N1CCCCC1)O 403 0.689 573 799 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 4
2-AMINO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 9.273 166.0319 [M+H-CH4O]+ 40 2.865 1404360 0.985 Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester 2818378 PubChem C9H11NO2S XUKGZPUAFGAYHC-UHFFFAOYSA-N COC(=O)C1=C(SC2=C1CCC2)N 644 0.669 746 803 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiophenes Aminothiophenes 2-aminothiophenes 1.96
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[3-[(2S)-5-KETO-1-METHYL-PYRROLIDIN-2-YL]PYRIDIN-1-IUM-1-YL]TETRAHYDROPYRAN-2-CARBOXYLATE MSI2B Regular 1.997 177.102 [M+H-C6H8O6]+ 40 1.79 5720202 0.958 Cotinine-N-glucuronide (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S)-5-keto-1-methyl-pyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylate 178540 PubChem C16H20N2O7 XWZCZWKUGIQPJD-LKUTUIMVSA-N CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O 825 0.786 872 887 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-glucuronides 8.99
(2R)-5-AZANYL-2-[[(2S)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-5-OXIDANYLIDENE-PENTANOIC ACID MSI2B Regular 11.778 246.1447 [M+H]+ 40 2.339 123854 0.552 (2R)-5-Amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid (2R)-5-azanyl-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoic acid 54493101 PubChem C10H19N3O4 XXDVDTMEVBYRPK-SVRRBLITSA-N CC(C)[C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)O)N 425 0.666 800 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 13.32
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID MSI2B Regular 13.199 175.1439 [M+H]+ 20 1.436 2213735 0.952 N-Dimethyl-Lysine (2S)-2-amino-6-(dimethylamino)hexanoic acid DB03362 DrugBank C8H18N2O2 XXEWFEBMSGLYBY-ZETCQYMHSA-N [H][C@](N)(CCCCN(C)C)C(O)=O 913 0.937 966 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 7.98
4-HYDROXY-2,6-DIMETHYL-BENZALDEHYDE MSI2B Regular 3.762 151.0753 [M+H]+ 40 2.901 531321 0.91 2,6-Dimethyl-4-hydroxybenzaldehyde 4-hydroxy-2,6-dimethyl-benzaldehyde 591072 PubChem C9H10O2 XXTRGLCPRZQPHJ-UHFFFAOYSA-N CC1=CC(=CC(=C1C=O)C)O 747 0.715 843 911 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aldehydes 1.41
GLYCYL-L-PHENYLALANINE 2-NAPHTHYLAMIDE MSI2B Regular 9.305 177.1025 [M+H-C11H9NO]+ 20 0.077 2298562 0.992 glycyl-L-phenylalanine 2-naphthylamide CHEBI:90734 ChEBI C21H21N3O2 YABDXPBHLDPMOA-IBGZPJMESA-N C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3 592 0.872 984 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 4.15
[2-HYDROXY-3-[(E)-OCTADEC-9-ENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 5.098 522.3552 [M+H]+ 20 0.449 44135767 0.978 [2-Hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [2-hydroxy-3-[(E)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 6030826 PubChem C26H52NO7P YAMUFBLWGFFICM-OUKQBFOZSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O 252 0.884 872 873 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 3.88
N-(3-PIPERIDYL)PROPIONAMIDE MSI2B Regular 7.454 157.1332 [M+H]+ 40 1.7 1305409 1 N-(Piperidin-3-yl)propanamide N-(3-piperidyl)propionamide 3520588 PubChem C8H16N2O YCSINODYAVEIAO-UHFFFAOYSA-N CCC(=O)NC1CCCNC1 533 0.804 953 970 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 5.29
N-(1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXADECANAMIDE MSI2B Regular 0.958 538.5191 [M+H]+ 20 1.566 3881805 0.992 N-Palmitoylsphingosine N-(1,3-dihydroxyoctadec-4-en-2-yl)hexadecanamide HMDB0000790 HMDB C34H67NO3 YDNKGFDKKRUKPY-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC 838 0.81 903 943 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 2.37
2-AMINO-3-HYDROXY-3-(4-METHOXYPHENYL)PROPIONIC ACID MSI2B Regular 1.386 194.081 [M+H-H2O]+ 40 3.292 823276 0.919 2-Amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid 2-amino-3-hydroxy-3-(4-methoxyphenyl)propionic acid 15594562 PubChem C10H13NO4 YEMITEDRQMFNKS-UHFFFAOYSA-N COC1=CC=C(C=C1)C(C(C(=O)O)N)O 612 0.663 680 760 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 10.02
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID MSI2B Regular 13.344 174.0757 [M+H]+ 20 0.586 26433850 0.958 (1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid 104766 PubChem C7H11NO4 YFYNOWXBIBKGHB-FBCQKBJTSA-N C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N 527 0.815 926 942 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.63
N-(3-AMINOPROPYL)ACETAMIDE MSI2B Regular 7.252 117.1022 [M+H]+ 20 0.4 865999 0.72 N-(3-Aminopropyl)acetamide N-(3-aminopropyl)acetamide 13793967 PubChem C5H12N2O YFZBPSXRYCOKCW-UHFFFAOYSA-N CC(=O)NCCCN 588 0.664 935 988 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 8.75
2-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PYRAN-4-ONE MSI2B Regular 7.086 289.0917 [M+H]+ 20 0.288 7244982 0.96 Dianthoside 2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-pyran-4-one 5316639 PubChem C12H16O8 YGSIRXHFAUFUEJ-GPTQDWHKSA-N CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 257 0.846 943 958 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.7
CHOLINE PHOSPHATE MSI2B Regular 5.201 184.0732 [M+H]+ 40 1.374 680822 0.926 PHOSPHORYLCHOLINE 2-(trimethylammonio)ethyl hydrogen phosphate Choline phosphate 135437 PubChem C5H14NO4P YHHSONZFOIEMCP-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)(O)[O-] 606 0.806 926 982 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Phosphocholines 8.96
1-(2-BROMOPHENYL)-3,5-DIMETHYL-PYRAZOLE MSI2B Regular 3.867 171.0915 [M+H-HBr]+ 40 3.222 7504200 0.996 1-(2-Bromophenyl)-3,5-dimethyl-1H-pyrazole 1-(2-bromophenyl)-3,5-dimethyl-pyrazole 43542778 PubChem C11H11BrN2 YIRGHOVEEWNTPP-UHFFFAOYSA-N CC1=CC(=NN1C2=CC=CC=C2Br)C 875 0.838 907 913 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 1.68
PIPERIDINE-2,6-DICARBONITRILE MSI2B Regular 5.33 109.0758 [M+H-HCN]+ 40 2.289 679791 0.98 Piperidine-2,6-dicarbonitrile piperidine-2,6-dicarbonitrile 333798 PubChem C7H9N3 YIUPHEPARZCBPW-UHFFFAOYSA-N C1CC(NC(C1)C#N)C#N 539 0.777 664 702 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 6.59
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA MSI2B Regular 4.129 105.0697 [M+H-C7H14N2O]+ 40 1.119 11320680 0.984 1-cyclohexyl-3-(2-phenylethyl)urea CHEBI:108334 ChEBI C15H22N2O YJAMPQZPTKVFIU-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCC2=CC=CC=C2 805 0.906 951 960 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 1.63
ECHINOCYSTIC ACID MSI2B Regular 0.918 427.3575 [M+H-CH2O2]+ 40 3.911 24906739 0.973 Echinocystic acid CHEBI:4747 ChEBI C30H48O4 YKOPWPOFWMYZJZ-PRIAQAIDSA-N CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O 665 0.68 708 936 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 2.24
GLY PHE LYS MSI2B Regular 12.957 351.2028 [M+H]+ 40 1.402 2201647 0.968 Gly Phe Lys METLIN:21951 METLIN C17H26N4O4 YLEIWGJJBFBFHC-UHFFFAOYSA-N C(N)C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C[C]1[CH][CH][CH][CH][CH]1 322 0.687 790 931 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 9.74
N-(4-PIPERIDYL)ACETAMIDE MSI2B Regular 8.702 143.1175 [M+H]+ 20 1.692 5005380 0.824 4-Acetamidopiperidine N-(4-piperidyl)acetamide 1445156 PubChem C7H14N2O YLWUSMHZABTZGP-UHFFFAOYSA-N CC(=O)NC1CCNCC1 546 0.765 752 912 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 6.29
MORPHOLINE MSI2B Regular 2.168 88.0753 [M+H]+ 20 1.227 50403 1 Morpholine morpholine HMDB0031581 HMDB C4H9NO YNAVUWVOSKDBBP-UHFFFAOYSA-N C1COCCN1 389 0.716 702 999 MONA Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 6.35
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE MSI2B Regular 2.818 178.1226 [M+H]+ 40 1.554 768509 0.728 N-Acetylamphetamine N-(1-methyl-2-phenyl-ethyl)acetamide 26660 PubChem C11H15NO YPKBVWZHVTZSPU-UHFFFAOYSA-N CC(CC1=CC=CC=C1)NC(=O)C 561 0.699 918 962 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 1.7
[(2R)-2-ACETYLSULFANYL-3-HEXADECOXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE MSI2B Regular 14.132 184.0732 [M+H-C21H40SO2]+ 40 1.387 1379676 0.932 1-O-Hexadecyl-2-deoxy-2-thio-S-acetyl-sn-glyceryl-3-phosphorylcholine [(2R)-2-acetylsulfanyl-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 10347222 PubChem C26H54NO6PS YPPZOKNKENLFTE-AREMUKBSSA-N CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)C 848 0.8 975 982 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Phosphocholines 3.82
2-(2-CHLOROPHENYL)-2-(METHYLAMINO)CYCLOHEXAN-1-ONE MSI2B Regular 2.008 238.0993 [M+H]+ 40 3.498 2184098 0.407 Ketamine 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one HMDB0015352 HMDB C13H16ClNO YQEZLKZALYSWHR-UHFFFAOYSA-N CNC1(CCCCC1=O)C1=CC=CC=C1Cl 557 0.657 753 911 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes Chlorobenzenes 3.13
3-OXOOCTADECANOIC ACID MSI2B Regular 5.87 299.2577 [M+H]+ 20 2.369 1828953 0.977 3-Oxooctadecanoic acid 3-oxooctadecanoic acid HMDB0010736 HMDB C18H34O3 YQGGUZWHNVQJMF-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(O)=O 412 0.737 615 698 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 1.48
[2-(BUTANOYLOXY)ETHYL]TRIMETHYLAZANIUM MSI2B Regular 2.322 174.1486 [Cat]+ 20 1.109 22069297 0.971 Butyrylcholine [2-(butanoyloxy)ethyl]trimethylazanium HMDB0013223 HMDB C9H20NO2 YRIBGSCJIMXMPJ-UHFFFAOYSA-N CCCC(=O)OCC[N+](C)(C)C 377 0.738 727 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Acyl cholines 4.02
5-HYDROXYLYSINE MSI2B Regular 9.842 145.0968 [M+H-H2O]+ 20 1.308 7061357 0.641 5-hydroxylysine 5-hydroxylysine CHEBI:60175 ChEBI C6H14N2O3 YSMODUONRAFBET-UHFFFAOYSA-N NCC(O)CCC(N)C(O)=O 229 0.687 363 509 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 13.2
3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLE MSI2B Regular 4.124 105.0697 [M+H-C8H5N3O3]+ 40 1.163 1349743 0.993 3-(3-Nitrophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole 3-(3-nitrophenyl)-5-phenethyl-1,2,4-oxadiazole 702953 PubChem C16H13N3O3 YVPDFWGUWBVCBF-UHFFFAOYSA-N C1=CC=C(C=C1)CCC2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-] 708 0.909 944 944 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Oxadiazoles 1,2,4-oxadiazoles 1.57
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2B Regular 3.432 204.0868 [M+H-C12H22O10]+ 40 3.509 55310060 0.802 Lewis X trisaccharide N-[(2R,3R,4R,5R)-5,6-dihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006568 HMDB C20H35NO15 ZAFUNKXZZPSTLA-MBKDEEHCSA-N [H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](NC(C)=O)C=O 464 0.651 617 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 12.24
2-[2,6-DIHYDROXY-4-METHYL-3-(1-METHYLOLVINYL)-4-VINYL-CYCLOHEXYL]ACRYLIC ACID METHYL ESTER MSI2B Regular 6.88 183.1167 [M+H-C2H10O5]+ 40 2.331 199980 1 Methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate 2-[2,6-dihydroxy-4-methyl-3-(1-methylolvinyl)-4-vinyl-cyclohexyl]acrylic acid methyl ester 45783164 PubChem C16H24O5 ZAUMFTVHLHASMN-UHFFFAOYSA-N CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)O)C=C 667 0.737 852 881 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Elemane sesquiterpenoids 2.07
5-HYDROXY-3-(4-HYDROXYPHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CHROMONE MSI2B Regular 1.171 271.0599 [M+H-C6H10O5]+ 80 3.042 8022067 0.975 Genistin 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone 5281377 PubChem C21H20O10 ZCOLJUOHXJRHDI-CMWLGVBASA-N C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O 896 0.868 946 955 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 4.45
2-HYDROXYFLUORENE MSI2B Regular 2.713 183.0804 [M+H]+ 40 3.025 2549610 0.96 2-Hydroxyfluorene 9H-fluoren-2-ol 2-Hydroxyfluorene HMDB0013163 HMDB C13H10O ZDOIAPGLORMKTR-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=CC=CC=C1C2 936 0.864 944 950 NIST17 MSMS Organic compounds Benzenoids Fluorenes NA Fluorenes 1.51
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE MSI2B Regular 3.762 210.135 [M+H]+ 40 3.114 318226 0.914 Minoxidil 2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate HMDB0014494 HMDB C9H15N5O ZFMITUMMTDLWHR-UHFFFAOYSA-N NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 832 0.855 889 964 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 2.55
PC O-20:1 MSI2B Regular 5.035 550.3866 [M+H]+ 20 0.631 2121224 0.99 PC O-20:1 MDLB:0375687 MS-DIAL LipidBlast C28H56NO7P ZHRPCKORIVBUES-BENRWUELNA-N CCCCCCC(=O)OC(COCCCCCCCCC=C/CCC)COP([O-])(=O)OCC[N+](C)(C)C 577 0.77 971 990 LipidBlast-Pos 3.69
2,4,6-TRIMETHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE MSI2B Regular 6.136 119.0853 [M+H-C7H6F3NO2S]+ 40 2.143 11388225 0.97 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide CHEBI:92167 ChEBI C16H16F3NO2S ZIIUUSVHCHPIQD-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(F)(F)F)C 863 0.848 908 931 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 1.51
5-BUTYL-1H-PYRAZOLE-3-CARBOXYLIC ACID MSI2B Regular 7.48 169.0966 [M+H]+ 20 1.376 3936546 0.897 5-Butyl-1H-pyrazole-3-carboxylic acid 5-butyl-1H-pyrazole-3-carboxylic acid 6485181 PubChem C8H12N2O2 ZJTXSGLJNBAMJS-UHFFFAOYSA-N CCCCC1=CC(=NN1)C(=O)O 388 0.67 726 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazole carboxylic acids and derivatives 2.51
L-PROLYL-L-LEUCINE MSI2B Regular 8.23 251.1362 [M+Na]+ 20 1.404 695170 0.982 Pro-Leu L-prolyl-L-leucine CHEBI:74791 ChEBI C11H20N2O3 ZKQOUHVVXABNDG-IUCAKERBSA-N CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 626 0.772 894 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 7
2,5,8,11-TETRAOXATRIDECAN-13-OL MSI2B Regular 1.306 209.1375 [M+H]+ 20 2.911 521842 0.866 5S,6S-epoxy-15R-hydroxy-ETE 2,5,8,11-tetraoxatridecan-13-ol HMDB0062236 HMDB C9H20O5 ZNYRFEPBTVGZDN-UHFFFAOYSA-N COCCOCCOCCOCCO 308 0.675 595 894 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 4.8
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN MSI2B Regular 6.06 109.1011 [M+H-C6H14O]+ 40 2.407 831251 1 Tetradecahydrocyclododeca[c]furan 1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan 170687 PubChem C14H26O ZOMKNVYKXOZLFE-UHFFFAOYSA-N C1CCCCCC2COCC2CCCC1 941 0.881 957 984 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydrofurans Tetrahydrofurans 1
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER MSI2B Regular 4.222 177.0545 [M+H-C12H22O11]+ 20 1.39 1061028 1 Sibiricose A5 (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester 6326020 PubChem C22H30O14 ZPEADZHVGOCGKH-YQTDNFGYSA-N COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O 942 0.977 978 984 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 9.75
2-PYRROL-1-YLBENZOHYDRAZIDE MSI2B Regular 7.916 170.0601 [M+H-N2H4]+ 40 2.52 531975 0.807 2-(1H-Pyrrol-1-yl)benzohydrazide 2-pyrrol-1-ylbenzohydrazide 727889 PubChem C11H11N3O ZPLLLYUFDQNKQE-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)NN)N2C=CC=C2 614 0.669 851 910 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Phenylpyrroles 2.41
NORBORNAN-2-OL MSI2B Regular 6.299 95.0852 [M+H-H2O]+ 20 1.417 5189012 1 Bicyclo[2.2.1]heptan-2-ol norbornan-2-ol 79028 PubChem C7H12O ZQTYQMYDIHMKQB-UHFFFAOYSA-N C1CC2CC1CC2O 480 0.892 830 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 2.23
2-[4-(3,6,7-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]ACETIC ACID MSI2B Regular 6.181 466.3171 [M+H]+ 20 2.065 1775961 1 AM022340 2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid 13955647 PubChem C26H43NO6 ZQYUKJFJPJDMMR-UHFFFAOYSA-N CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C 536 0.662 791 834 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 4.23
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-2-METHYLOL-6-[(4S,6R,7S,8R,9S,13R,16S)-5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROPYRAN]-16-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 2.852 415.3209 [M+H-C12H20O9]+ 40 3.67 377492 0.836 (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-methylol-6-[(4S,6R,7S,8R,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 44715470 PubChem C39H62O12 ZUMDKMTZYHACBK-CLTJHJQCSA-N C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CCC(CO8)C 662 0.759 797 897 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 3.9
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID MSI2B Regular 7.072 231.1125 [M+H]+ 20 2.109 10680107 0.89 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid HMDB0037942 HMDB C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O 952 0.904 968 984 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 4.57
1-OCTADECYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.202 552.4027 [M+H]+ 40 1.565 2722278 0.991 PC(O-18:0/2:0) 1-octadecyl-2-acetyl-sn-glycero-3-phosphocholine LMGP01020094 LipidMaps C28H58NO7P ZXCIEWBDUAPBJF-MUUNZHRXSA-N [C@](COCCCCCCCCCCCCCCCCCC)(OC(=O)C)([H])COP(OCC[N+](C)(C)C)([O-])=O 794 0.742 899 927 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acetylglycero-3-phosphocholines 3.71
PC O-18:1 MSI2B Regular 5.128 522.3568 [M+H]+ 20 0.912 317904 0.961 PC O-18:1 MDLB:0374958 MS-DIAL LipidBlast C26H52NO7P ZXKRRQJZHGEFOW-KHPPLWFENA-N CCCCC(=O)OC(COCCCCCCCCC=C/CCC)COP([O-])(=O)OCC[N+](C)(C)C 518 0.682 928 990 LipidBlast-Pos 3.69
LPC O-20:2 MSI2B Regular 5.391 534.3918 [M+H]+ 40 1.833 518053 0.955 LPC O-20:2 MDLB:0316153 MS-DIAL LipidBlast C28H56NO6P ZYUSQIZOBGSNEP-UTJQPWESNA-N CCCCCC=C/CC=C/CCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C 680 0.672 774 918 LipidBlast-Pos 3.71
7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 4.556 177.091 [M+H-C2H4]+ 40 2.913 546646 0.954 Ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate 7-methylindane-4-carboxylic acid ethyl ester 116991 PubChem C13H16O2 ZZUHUGVNICWMQB-UHFFFAOYSA-N CCOC(=O)C1=C2CCCC2=C(C=C1)C 740 0.7 806 911 NIST20 HighRes MSMS Organic compounds Benzenoids Indanes Indanes 1.14
METABOLITES_END
#END