#METABOLOMICS WORKBENCH Xing_20251101_002847 DATATRACK_ID:6615 STUDY_ID:ST004341 ANALYSIS_ID:AN007250 PROJECT_ID:PR002753 VERSION 1 CREATED_ON November 13, 2025, 1:54 pm #PROJECT PR:PROJECT_TITLE Honey combined with ethanol modeling and serum metabolomics PR:PROJECT_SUMMARY Honey, unlike some other common sweeteners, contains diversity of unique PR:PROJECT_SUMMARY biologically active compounds with potential hepato-protective properties. This PR:PROJECT_SUMMARY study aimed to investigate the effects of honey on alcohol-associated liver PR:PROJECT_SUMMARY disease (ALD) and to compare it with a mixture of sugars (39% fructose, 28% PR:PROJECT_SUMMARY glucose, and 4% sucrose). PR:INSTITUTE Chinese Academy of Agricultural Sciences Institute of Apiculture Research PR:LAST_NAME Zheng PR:FIRST_NAME Xing PR:ADDRESS Xiangshan, Haidian, Beijing, BEIJING, 100081, China PR:EMAIL zhengxing@caas.cn PR:PHONE +86 15600523029 #STUDY ST:STUDY_TITLE Effects of honey on alcohol-associated liver disease (ALD): Honey combined with ST:STUDY_TITLE ethanol modeling and serum metabolomics ST:STUDY_SUMMARY Background: Honey, unlike some other common sweeteners, contains diversity of ST:STUDY_SUMMARY unique biologically active compounds with potential hepato-protective ST:STUDY_SUMMARY properties. This study aimed to investigate the effects of honey on ST:STUDY_SUMMARY alcohol-associated liver disease (ALD) and to compare it with a mixture of ST:STUDY_SUMMARY sugars (39% fructose, 28% glucose, and 4% sucrose). Methods: This study modeled ST:STUDY_SUMMARY ALD in C57BL/6J mice by feeding them a liquid diet containing 5% ethanol. ST:STUDY_SUMMARY Concurrently, mice received oral interventions with honey (4 g/kg body weight) ST:STUDY_SUMMARY and mixed sugars (4 g/kg body weight). At the conclusion of the 18-day ST:STUDY_SUMMARY experiment, serum, organs, and intestinal contents were collected for analysis. ST:STUDY_SUMMARY Results: Honey reduced hepatic steatosis, decreased inflammatory gene expression ST:STUDY_SUMMARY and improved antioxidant capacity compared to mice on a diet mixed with sugar. ST:STUDY_SUMMARY Meanwhile, honey reduced serum long-chain fatty acid levels and increased ST:STUDY_SUMMARY short-chain fatty acid (SCFA) levels in cecal contents. In addition, ST:STUDY_SUMMARY non-targeted metabolomics results indicated that honey ameliorates alcoholic ST:STUDY_SUMMARY liver injury by modulating steroid hormone biosynthesis and 2 alpha-linolenic ST:STUDY_SUMMARY acid metabolism. Furthermore, gut flora analyses revealed that honey increased ST:STUDY_SUMMARY beneficial bacteria such as GCA-900066575 (which produces butyric acid), ST:STUDY_SUMMARY Dubosiella spp. (which produces propionic acid) and Mucispirillum spp. (which ST:STUDY_SUMMARY protects the gut barrier). These beneficial bacteria increased SCFA levels in ST:STUDY_SUMMARY the gut, improved intestinal damage and reduced systemic inflammation. ST:STUDY_SUMMARY Conclusions: This study demonstrates the potential health benefits of honey in ST:STUDY_SUMMARY the management of ALD. The mechanisms include remodelling the gut microbiota, ST:STUDY_SUMMARY promoting metabolic homeostasis and reducing inflammation. The findings o this ST:STUDY_SUMMARY study provide foundation for the use of honey as a potential dietary ST:STUDY_SUMMARY intervention in management of metabolic diseases such as ALD. ST:INSTITUTE Chinese Academy of Agricultural Sciences Institute of Apiculture Research ST:LAST_NAME Zheng ST:FIRST_NAME Xing ST:ADDRESS Xiangshan, Haidian, Beijing, BEIJING, 100081, China ST:EMAIL zhengxing@caas.cn ST:PHONE +86 15600523029 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - NEG_Ethanol group-1 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-1.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-2 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-2.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-3 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-3.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-4 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-4.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-5 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-5.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-6 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-6.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-7 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-7.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-8 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-8.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-9 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-9.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol group-10 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-A1-10.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-1 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-1.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-2 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-2.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-3 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-3.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-4 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-4.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-5 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-5.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-6 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-6.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-7 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-7.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-8 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-8.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-9 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-9.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Honey group-10 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=NEG-A2-10.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-1 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-1.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-2 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-2.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-3 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-3.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-4 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-4.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-5 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-5.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-6 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-6.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-7 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-7.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-8 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-8.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-9 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-9.d SUBJECT_SAMPLE_FACTORS - NEG_Ethanol+Sugar group-10 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=NEG-A3-10.d SUBJECT_SAMPLE_FACTORS - NEG-QC1 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-QC1.d SUBJECT_SAMPLE_FACTORS - NEG-QC2 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-QC2.d SUBJECT_SAMPLE_FACTORS - NEG-QC3 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-QC3.d SUBJECT_SAMPLE_FACTORS - NEG-QC4 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-QC4.d SUBJECT_SAMPLE_FACTORS - NEG-QC5 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-QC5.d SUBJECT_SAMPLE_FACTORS - NEG-QC6 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=NEG-QC6.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-1 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-1.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-2 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-2.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-3 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-3.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-4 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-4.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-5 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-5.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-6 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-6.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-7 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-7.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-8 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-8.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-9 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-9.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol group-10 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-A1-10.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-1 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-1.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-2 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-2.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-3 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-3.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-4 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-4.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-5 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-5.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-6 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-6.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-7 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-7.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-8 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-8.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-9 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-9.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Honey group-10 Sample source:Mouse blood | treatment:Ethanol+Honey RAW_FILE_NAME(Raw file name)=POS-A2-10.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-1 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-1.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-2 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-2.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-3 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-3.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-4 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-4.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-5 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-5.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-6 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-6.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-7 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-7.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-8 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-8.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-9 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-9.d SUBJECT_SAMPLE_FACTORS - POS_Ethanol+Sugar group-10 Sample source:Mouse blood | treatment:Ethanol+Sugar RAW_FILE_NAME(Raw file name)=POS-A3-10.d SUBJECT_SAMPLE_FACTORS - POS-QC1 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-QC1.d SUBJECT_SAMPLE_FACTORS - POS-QC2 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-QC2.d SUBJECT_SAMPLE_FACTORS - POS-QC3 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-QC3.d SUBJECT_SAMPLE_FACTORS - POS-QC4 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-QC4.d SUBJECT_SAMPLE_FACTORS - POS-QC5 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-QC5.d SUBJECT_SAMPLE_FACTORS - POS-QC6 Sample source:Mouse blood | treatment:Ethanol RAW_FILE_NAME(Raw file name)=POS-QC6.d #COLLECTION CO:COLLECTION_SUMMARY After the mice inhale carbon dioxide, blood is collected via the orbital sinus, CO:COLLECTION_SUMMARY and serum is obtained after centrifugation. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Thirty mice were randomly divided into three groups (n=10/group): (1) Ethanol TR:TREATMENT_SUMMARY group (gavage of purified water), (2) Ethanol+Honey group (gavage of 4 g honey TR:TREATMENT_SUMMARY /kg body weight), (3) Ethanol+Sugar group (gavage of 4 g mixed sugar/kg body TR:TREATMENT_SUMMARY weight). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY In brief, serum samples (100 uL) were extracted with 400 uL of methanol and SP:SAMPLEPREP_SUMMARY acetonitrile (1:1, v/v), and the extraction efficiency was facilitated by SP:SAMPLEPREP_SUMMARY vortexing and sonication. The samples were centrifuged, and the supernatant was SP:SAMPLEPREP_SUMMARY dried. The serum was then re-solubilized with methanol and acetonitrile (1:1, SP:SAMPLEPREP_SUMMARY v/v). Finally, the supernatant extract was filtered (0.22 um nylon membrane) SP:SAMPLEPREP_SUMMARY before metabolite analysis. The instrumentation was based on an Agilent HPLC SP:SAMPLEPREP_SUMMARY system combined with quadrupole time-of-flight mass spectrometry (HPLC-Q-TOF/MS, SP:SAMPLEPREP_SUMMARY 6545, Agilent Technologies, Palo Alto, CA, USA). The test method was also SP:SAMPLEPREP_SUMMARY adopted in our previous study. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0 min/5% B, 2 min/5% B, 20min/100% B, 25 min/100% B CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 30 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The ion source was ESI, and a nebulizer pressure was 35 psi, a capillary voltage MS:MS_COMMENTS was 3500 V, a fragmentor voltage was 135 V, a drying gas (N2) flow rate was 10 MS:MS_COMMENTS L/min, a drying gas temperature was 325 °C, and a mass range was 100–1700 MS:MS_COMMENTS m/z. The reference MS solution was 112.9856 and 1033.9881to ensure the stability MS:MS_COMMENTS and accuracy of the instrument. NOTE: "Score" (metabolite metadata) is a MS:MS_COMMENTS quantitative index in LC-MS data used to evaluate the reliability of compound MS:MS_COMMENTS matches. A higher Score indicates greater confidence in the compound result. MS:MS_RESULTS_FILE ST004341_AN007250_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples POS_Ethanol group-1 POS_Ethanol group-10 POS_Ethanol group-2 POS_Ethanol group-3 POS_Ethanol group-4 POS_Ethanol group-5 POS_Ethanol group-6 POS_Ethanol group-7 POS_Ethanol group-8 POS_Ethanol group-9 POS_Ethanol+Honey group-1 POS_Ethanol+Honey group-10 POS_Ethanol+Honey group-2 POS_Ethanol+Honey group-3 POS_Ethanol+Honey group-4 POS_Ethanol+Honey group-5 POS_Ethanol+Honey group-6 POS_Ethanol+Honey group-7 POS_Ethanol+Honey group-8 POS_Ethanol+Honey group-9 POS_Ethanol+Sugar group-1 POS_Ethanol+Sugar group-10 POS_Ethanol+Sugar group-2 POS_Ethanol+Sugar group-3 POS_Ethanol+Sugar group-4 POS_Ethanol+Sugar group-5 POS_Ethanol+Sugar group-6 POS_Ethanol+Sugar group-7 POS_Ethanol+Sugar group-8 POS_Ethanol+Sugar group-9 POS-QC1 POS-QC2 POS-QC3 POS-QC4 POS-QC5 POS-QC6 Factors Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Honey Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol+Sugar Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol Sample source:Mouse blood | treatment:Ethanol (?-2-Pentylthiazolidine 1 1 1 703390 962694 748046 1 1 1 1 1 1 1 1 896591 724616 1 1 1 1 491084 171415 1 1 434518 461360 1 1 338382 1047079 1 1 1 1 1 1 (?-Conen 489959 1 422740 447310 321533 556726 1 1 1 1 1 1 1 1 1 1 1 1 1 1 465745 95104 35367 239298 209892 490772 491590 36975 343105 213953 1 1 1 1 1 1 (?-Glycerol 1,2-diacetate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 527879 457057 674000 1 1 1 231687 118887 82837 181069 462999 555332 264241 166561 204742 297297 1 1 1 1 1 1 (?-Mevalonic acid 5-phosphate 2130858 1433216 985919 1093764 2823444 1398516 1655619 1872915 2958115 684763 1 2251577 1 1 1 1 1 2686266 2228406 2301171 601504 1619596 1 2835711 1418556 1286787 1384333 978592 1631564 1545851 1870043 1922972 1748004 1 2129713 2162871 (?-Pandamarine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 103678 86524 130902 169412 102671 95118 192877 69242 105141 70819 1 1 1 1 1 1 (+)-Quebrachidine 1267592 1 923026 1185970 1022670 892647 1 1 1 1 1 817230 1 1 902295 1416355 1081363 685082 1247594 1334114 785118 64613 149080 808677 867587 174676 380766 267270 514540 660535 1 1 1 1 1 1 (+)-Syringaresinol O-beta-D-glucoside 1 1476000 1 1 1 1 1510276 904583 1408258 1596873 1 885603 1 1 1501947 1425264 1285908 1019072 1082224 1251262 708465 530227 217941 1163033 1066188 639385 469171 545167 916975 355933 1623601 1538537 966974 1 1 1 (+/-)-6-Acetonyldihydrochelerythrine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 349725 203130 598531 270752 309945 163643 50482 159776 135512 361552 1 1 1 1 1 1 (1(10)E,4a,5E)-1(10),5-Germacradiene-12-acetoxy-4,11-diol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 37702 76891 149625 86896 41438 89455 58736 39276 77293 86657 1 1 1 1 1 1 (24R)-1?,25-dihydroxy-24-methylvitamin D3 /(24R)-1?,25-dihydroxy-24-methylcholecalciferol 363296 430608 375848 237654 480265 290766 356266 337971 440584 405359 457022 396101 387474 521066 524709 609075 439744 396440 373891 640038 371679 444349 423541 432426 374783 560260 415977 393478 418481 383189 293989 391481 476289 483098 513186 457959 (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 80718 323421 1 1 107289 1 83699 254115 281106 1 1 261870 1 1 82942 203811 99053 119235 117231 119513 54440 286282 23906 99002 57294 99483 77784 88585 43435 41975 130282 143408 149059 112957 131079 143655 (3-Aminopropoxy)guanidine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 121689 218566 92651 197282 56742 53876 48823 51101 176564 101400 1 1 1 1 1 1 (3-Aminopropoxy)guanidine Esi+6.7845 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 90180 163134 184591 182503 303560 256179 64668 76387 158350 376889 219715 1 209602 1 1 1 (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside 1 1 1 1 1 1 1 1 1 1 501209 1 1 1 1 1 1 1 1 1 1150257 758225 909599 742304 267176 780131 662531 614950 836528 576074 1 1 476554 1 1 1 (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 109783 161869 172117 90457 106099 120261 145003 41047 97608 125091 1 1 1 1 1 1 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne Esi+1.7902498 1 2.25E+07 1 1 1 1 3.62E+07 1.60E+07 2.70E+07 2.93E+07 3.20E+07 1 2.33E+07 1.90E+07 1 1 1 1 1 1 2.55E+07 1.34E+07 4957044 1.71E+07 1.46E+07 2.20E+07 8955705 1 1605468 1.10E+07 1 1 1 2.97E+07 3.03E+07 2.71E+07 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne 1 1 1 1 1 1 1 1 1 1 3.03E+07 1 2.27E+07 4873927 1 1 1 1 1 1 2.45E+07 1.16E+07 2.60E+07 1.56E+07 1.45E+07 1.51E+07 8703501 4665337 1.67E+07 9185561 1 1 1 1 1 1 (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid 1 1 1 1 1 1 1 1 1 1 244524 1 479862 406478 329834 518634 235498 1 1 1 56072 498438 1 470080 254209 564915 156741 424982 243884 303898 1 1 1 423824 464322 524271 (3xi,6xi)-Cyclo(alanylvalyl) 1 1 1 1 1 1 1 1 1 1 1145789 1 3159085 3086502 1588854 1.82E+07 4212773 1 1 1 1575962 6393045 2568428 1665964 8508253 2710078 272028 2278786 1515639 1515570 1 1 1 1 1 1 (3Z)-Phytochromobilin 482641 300771 601142 537794 671587 425653 624984 377132 312201 392448 653898 739605 975427 424310 500010 443169 756079 397540 447481 499485 651668 615344 372803 372155 613827 907226 485212 732693 923363 1009300 657267 695429 620006 531245 518216 512002 (4OH,8Z,t18:1) sphingosine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 687358 3822872 7159638 1.24E+07 1.93E+07 8300357 8921281 2333586 3564095 1.59E+07 1 1 1 1 1 1 (4OH,8Z,t18:1) sphingosine 12.047142 1 1 1 1 1 1 1 3.15E+07 1.61E+07 8364099 1 1 1 1 1 1 1 1 1 1 688335 5396328 2581421 1.05E+07 1.70E+07 4801447 8934474 8246294 508413 3996904 1 1 1 1 1 1 (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 487046 138268 446323 393971 363696 439216 479338 349241 316454 537642 1 1 1 1 1 1 (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester Esi+17.071 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 352411 224092 345005 749289 326300 647155 215702 623295 152522 240851 1 1 1 1 1 1 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one 334284 220757 398723 234165 336757 329096 305469 305732 296126 223840 289840 1 377641 269099 285520 265078 193099 1 1 1 230411 284518 428949 235782 292813 288234 250041 203519 401004 256137 302298 337513 279718 273213 316735 308288 (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 286243 122235 218728 105829 86501 277789 103561 147627 37011 42966 1 1 1 1 1 1 (6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct 1 1 1 1 1 1 1 1 1 1 1 888577 1 1 1 1 1 773590 1304902 1311577 973865 1178409 1068383 892979 874416 1079114 964460 902067 1021622 1095781 1 1 1 1 1 1 (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1321835 319003 1031978 1247735 1263515 964153 1432690 1001294 696472 501662 1 1 1 1 1 1 (Ac)2-L-Lys-D-Ala 1 1185464 1 1 1 1 401483 689427 936103 1048900 1 1 1 1 813813 294765 483306 1 1 1 349181 1250592 136125 790104 982784 544736 424644 635298 767915 685589 1036342 926615 960325 1 1 1 (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 95839 447774 80869 1 408621 137799 87681 94022 44416 60401 344087 276386 320453 1 1 1 (E)-Avenanthramide D 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 642341 158166 164601 279484 701800 94904 131361 177938 89684 192978 1 1 1 1 1 1 (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 280291 206474 222499 1 1 1 294556 215067 1 220311 296046 77472 86259 302510 119968 82918 1 1 1 1 1 1 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) 629268 1 739443 599978 698017 684618 1 1 1 1 1 1 1 1 584990 589808 529492 1 1 1 332560 175573 306236 508582 473837 99743 378051 253285 448397 262186 760498 614565 356898 1 1 1 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) Esi+8.097638 421866 1 460413 398501 521960 409077 1 1 1 1 1 283778 1 1 367858 380823 337470 317674 311710 337712 255679 38074 237276 370108 310175 64725 269955 233194 304684 220071 447689 412658 228349 1 1 1 (R)-(+)-2-Pyrrolidone-5-carboxylic acid Esi+0.8976667 1 3654023 1 1 1 1 3710104 4433988 4380821 5014405 1 1 1 1 1 1 1 1 1 1 609392 1386054 290369 2120383 2270193 2515271 1205408 324017 3332349 1659348 1 1 1 1 1 1 (R)-(+)-2-Pyrrolidone-5-carboxylic acid 1 1 1 1 1 1 1 1 1 1 3091845 1 5177681 4627661 1 1 1 1 1 1 1419742 1413167 1 2292528 2102592 2906142 1215560 334226 3730457 1765105 1 1 1 1 1 1 (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 198112 51384 179842 167978 142822 178905 218615 156716 124944 221169 1 1 1 1 1 1 (R)-Stearoylcarnitine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1255669 2364979 7726644 3369777 1218292 1038070 717571 832290 3739222 645663 1 1 1 1 1 1 (S)-3-Methylthiohexyl butyrate 1 1 1 1 1 1 1 1 1 1 1 997133 1 1 1 1 1 728617 1246263 1595581 1333942 1705138 304329 1054569 752306 1055645 1 1636486 1499975 1216937 1 1 1 1 1 1 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 431396 1 1 1 385177 337444 466443 500640 244924 346652 442092 73185 499769 1 1 1 1 1 1 1 (S)-N-Methylcanadine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 462444 36735 1482489 1 109314 154182 715210 74238 358840 120278 1 1 1 636151 631817 487102 (S1)-Methoxy-3-heptanethiol Esi+0.777 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 428051 533208 60039 208386 215947 229055 136718 134812 206009 151580 1 1 1 1 1 1 (S1)-Methoxy-3-heptanethiol 3273527 2974404 3237615 3141236 2966766 3246331 4492163 3084591 3620818 3356382 1 3906811 2964154 3233451 3068287 3467445 3278495 2970629 2228335 2655472 3776873 2135011 2973024 2165026 6303550 4142196 402668 1106979 2548681 3381049 4378820 5013644 4348568 3754747 4386086 5142141 (Z)-Tamarindienal Esi+1.2446957 1328490 6039056 561581 3657874 1 6086828 1.16E+07 9744907 1 6800638 1 1 1 1 3597970 2465500 5537192 1 1 1 518195 4550867 4954772 1.10E+07 925852 8798847 3253555 4915075 1.26E+07 8454370 1 1 1 1 1 1 (Z)-Tamarindienal Esi+20.671001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 83919 120173 113846 94954 94234 111494 109131 93314 104627 111192 1 1 1 1 1 1 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 90912 461323 148832 798942 90302 80466 17215 191032 103477 39864 1 1 1 1 1 1 [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 96313 93436 82984 68562 104397 51685 89854 107848 55266 120485 1 1 1 1 1 1 [6]-Gingerdiol 5-acetate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 155266 35644 2355087 132633 304818 268825 162842 152598 420407 74777 1 1 453194 1 1 1 1-(14-methyl-pentadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 110312 207761 300781 671848 355393 584660 546852 26154 398808 475050 1 1 1 1 1 1 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.7818574 1 1 1 1 1 1 1 1 1 1 1 1.71E+07 1 1 1 1 1 1.94E+07 1.75E+07 8509442 1.99E+07 1.06E+07 4611627 1.17E+07 9819380 1.61E+07 8627328 1.71E+07 8429922 8949914 1 1 1 1 1 1 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.7873334 1.48E+07 1 2.19E+07 1.27E+07 1.05E+07 1.41E+07 1 1 1 1 2.48E+07 1 1.41E+07 2.05E+07 1 1 1 1 1 1 2.09E+07 7673563 6332446 1.32E+07 1.00E+07 2.11E+07 275909 642475 1.38E+07 9313818 1 1 1 1.41E+07 1.54E+07 6201098 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.797333 1 2.02E+07 1 1 1 1 3.21E+07 1.15E+07 2.09E+07 1.88E+07 1 1 1 1 1 1 1 1 1 1 2.00E+07 8229829 5658668 1.22E+07 1.01E+07 1.67E+07 7933330 1.48E+07 1.30E+07 8998876 1 1 1 1 1 1 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 1 1 1 1 1 1 1 1 1 1 1.54E+07 1.94E+07 1.21E+07 1.13E+07 2.24E+07 8007918 1.39E+07 1.50E+07 1.22E+07 8693763 2.04E+07 1.09E+07 2.91E+07 1.35E+07 1.02E+07 2.17E+07 9266956 3886173 1.26E+07 1 1 1 1 1 1 1 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 369530 729972 240978 304781 126902 77593 165204 217493 530203 359960 1 1 1 1 1 1 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 2393038 1259170 2531349 1 3550845 2650853 3188352 1734352 2223886 1847861 1 2216142 1 1 2397407 2810060 2887059 2541640 2074978 3039290 1 1 1 1 1113347 1358735 1 1 1931320 227780 2566825 1340539 2609280 1 1 1 1,17-Heptadecanediol 1.01E+07 1 1.15E+07 5813973 7973043 1.15E+07 1 1 1 1 1 4428239 1 1 6629159 7266717 5673132 6197415 3121957 6920323 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1,1-Dimethoxydecane 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 700921 85621 52416 629527 154891 291720 133610 172716 263334 203149 1 1 1 1 1 1 1,2,4-Triazole-3-alanine 7149125 6490916 5427878 6275097 4892036 5791586 6504044 4859113 5521871 4746887 1954045 4611054 1488149 3294236 4355554 3137711 3836621 4917185 4638326 5268445 1 1 1 1 1 1 1 1 1 1 7446711 9041962 9060080 1 1 1 1,2-bis(heptanoylthio) Glycerophosphocholine Esi+13.358 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 220242 71848 292349 1026662 182889 1234043 680427 111474 828913 152619 1 1 1 1 1 1 1,2-bis(heptanoylthio) Glycerophosphocholine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 412120 225035 296663 744732 326913 261099 264735 170020 1608109 844422 1 1 1 1 1 1 1,2-bis(heptanoylthio) Glycerophosphocholine Esi+12.807001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 70513 132507 938709 150210 179704 310467 521080 235187 480586 180889 1 1 1 1 1 1 1,3,6-Trihydroxy-5-methoxyxanthone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 49202 239035 1436281 439904 60211 49477 313756 1127509 607335 318604 1 1 1 1 1 1 1,4-Dibenzylpiperazine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 136275 1077781 12002 144197 116151 279110 232363 185134 76089 115950 253410 220895 296835 250124 283280 299251 1,8-Diazacyclotetradecane-2,9-dione Esi+8.092537 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1561252 1392361 1359163 1 1 1 877441 408692 607353 927456 814081 345825 750940 518321 986973 515952 1 1 1 1 1 1 1,8-Diazacyclotetradecane-2,9-dione 3123903 2025523 2467729 3846230 4518059 2699177 2806386 4343564 2567028 2476963 1638653 1432584 3947826 3895211 2183609 2602128 2631521 2639433 1557337 3662898 829257 1168479 1074428 1831494 2051663 1072012 481137 2068901 1383962 1190132 4017035 2641546 3979261 1 1 1 1,8-Diazacyclotetradecane-2,9-dione Esi+7.802308 3124268 1714536 847369 1751338 4627441 1206555 4371435 4335921 1624787 1307948 1 1 1 1 1408637 1458768 1462411 1 1 1 1347233 172040 1074150 1175178 1185609 1163662 481371 735286 1393250 1132579 1 1 1 645905 916780 1168758 10-(beta-Dimethylaminopropionyl)phenothiazine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 242549 1 385052 950117 338018 294984 177799 111588 124269 690678 664336 319472 234151 141468 281279 198642 1 1 1 1 1 1 10-fluoro-capric acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 66621 89733 97545 145636 177021 95272 65666 33927 72775 62714 1 1 1 1 1 1 11-Dehydrodexamethasone 1567489 1 89976 285957 487137 159214 1 1 1 1 1 1 1 1 154463 164602 837772 1 1 1 174526 452105 119414 1 133595 195569 55550 1 195339 84961 413165 401548 414074 1 1 1 11-Hydroxycanthin-6-one 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 866966 903559 694207 295294 1983490 248866 75069 1281149 1028091 1292520 1 1 1 1 1 1 11-Ketorockogenin acetate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1202361 430885 909917 568782 422940 574411 1248575 1027747 1153583 514285 1 1 1 1 1 1 12alpha-Hydroxy-13,18-dehydroparain 1322717 1 635640 670961 480860 743597 1 1 1 1 1 1 1 1 1 1 1 1 1 1 155551 238712 214379 305549 156540 176036 211051 110838 88325 70738 1 1 1 1 1 1 13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 247119 258729 259522 1 1 1 213541 106305 50725 256139 229722 231179 175703 85299 187846 227464 256556 279617 244049 1 1 1 13-cis-retinoic acid, Isotretinoin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52023 62627 295031 120860 210167 59141 170208 246192 79336 74704 1 1 1 1 1 1 13E-Docosenamide 1.74E+07 2.52E+07 3.41E+07 2.43E+07 2.31E+07 2.63E+07 3.54E+07 2.01E+07 2.25E+07 1.57E+07 1.75E+07 3.36E+07 1.39E+07 1.70E+07 2.92E+07 1.70E+07 2.32E+07 2.07E+07 1.75E+07 1.32E+07 2.03E+07 2.08E+07 1.96E+07 2.33E+07 2.95E+07 1.19E+07 1.86E+07 3.17E+07 1.55E+07 1.70E+07 2.45E+07 2.49E+07 2.42E+07 2.48E+07 2.44E+07 2.47E+07 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 153654 1 137083 1 1 1 54578 74736 116841 166414 30520 118787 135469 59081 95034 36612 155225 169057 164336 1 1 1 15(S)-Latanoprost 540941 1 425601 154386 223954 213413 1 1 1 1 361680 1 274197 277673 214155 216425 144575 1 1 1 213269 251171 361640 232785 161747 158153 228995 159857 147381 169159 269293 266901 253830 199099 220964 251609 15:0 Cholesteryl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 62082 73395 151580 203091 246234 127070 203053 114210 111947 125790 1 1 1 1 1 1 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 693048 579032 337163 1 1 1 335831 305549 331843 291858 275720 287124 291345 266844 312816 189764 1 1 1 1 1 1 16-Hydroxy-10-oxohexadecanoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 305049 58515 141855 144166 71648 158419 226963 404338 179031 38126 1 1 1 1 1 1 18:1 Campesteryl ester Esi+24.020002 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 336721 220635 204335 164130 204764 194960 55823 129252 87235 237562 1 1 1 1 1 1 18:1 Campesteryl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 333764 220847 204335 166794 204353 194960 147252 129252 145600 237562 1 1 1 1 1 1 18-Nor-4(19),8,11,13-abietatetraene 1 1 1 1 1 1 1 1 1 1 160495 158898 147011 134884 1 1 1 120315 173832 127501 152296 111201 25874 171553 147139 100824 158410 92805 155863 173751 1 1 1 1 1 1 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1-2)-b-D-glucosyl] ester 1491180 544504 907304 728441 1032667 975235 545711 833133 243527 403111 1 1 1 1 1038054 1140603 622669 1 1 1 352614 1341391 497415 1246784 831023 762663 908589 238900 167251 160870 1256347 1297177 1236319 1 1 1 1-Benzyl-1,2,3,4-tetrahydroisoquinoline 1 354426 1 1 1 1 229726 1015179 235103 385610 1 1 1 1 1 1 1 1 1 1 1 39086 627582 231103 183566 41174 59267 123191 148231 80859 256922 240174 188692 1 200409 208514 1-Chloro-2,2-bis(4'-chlorophenyl)ethane 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 520746 1 99587 164584 1 105607 399754 289602 1 366549 343424 308940 543745 1 1 1 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate 681468 1 1915462 873736 523098 598835 1 1 1 1 853512 1 903127 361908 1 1 1 1 1 1 624746 1 2353128 341550 1081982 156227 486400 411886 776387 1602051 897524 803937 418226 748401 768004 601812 1-L-Leucyl-L-Proline 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 912693 435495 192102 2263749 462941 2923149 2456823 4685402 1 1 1 1 1913942 1263784 1-L-Leucyl-L-Proline Esi+8.3825 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 489775 161081 269288 1044193 400895 131927 47463 297409 28060 1 1 1 910045 385861 803671 1-Methoxyphenanthrene 1 1612223 1 1 1 1 671757 321451 976693 380543 479921 1 253413 565700 493807 322419 650497 1 1 1 211564 525535 1 282861 366875 438247 410294 49007 138700 53294 889370 737331 727492 1 1 1 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 96654 209684 850116 565991 163170 556774 463536 510281 799088 595175 1 1 1 1 1 1 1-Phenanthrol 1196163 2099242 108831 336205 341929 199690 735674 229018 1 215998 1 1 1 1 249074 368703 846817 1 1 1 261150 412674 752992 647967 744380 978474 209110 216298 666888 1421678 631834 643759 605140 1 803337 569527 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol 1 1 1 1 1 1 1 1 1 1 229833 1 589160 678988 1 1 1 1 1 1 519023 232094 118259 212673 165414 756408 266722 711611 257151 215971 551024 885584 674940 1 1 1 2-(4-Methyl-5-thiazolyl)ethyl formate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 759188 827365 691879 1057088 840779 1003536 439862 733548 1102332 775520 1 1 1 1 1 1 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 1 210834 1 1 1 1 180316 184130 182419 287396 1 1 1 1 1 1 1 1 1 1 97467 281571 19981 170185 215119 195588 37803 236645 201151 85981 215153 229842 143201 322853 208790 302432 2-(a-Hydroxyethyl)thiamine diphosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 169287 287033 287300 49970 471327 509183 46116 196555 68963 71662 1 1 1 1 1 1 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 145655 46160 242119 149738 195189 140851 199724 164219 47231 36605 1 1 1 1 1 1 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 801900 658035 1072312 676934 1621042 1653797 808750 522521 308993 370995 1 1 1 1 1 1 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 127240 167358 36277 128050 136971 41796 92363 97201 65118 34493 1 1 1 1 1 1 2,3-di-0-hexanoyl-alpha-glucopyranose 1 1 1 1 1 1 1 1 1 1 380205 1 1255312 406951 1 1 1 1 1 1 254065 79431 239461 938767 230940 302404 663828 259724 364493 488046 1 1 1 767906 851902 725399 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 1 1 1 1 1 1 1 1 1 1 583857 1 670817 736268 1399632 1954719 2037457 1 1 1 860265 220464 515301 726281 1105863 879613 336639 794313 1002124 585620 1369462 1140431 1148088 1 1 1 2,3-dinor Thromboxane B1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 101340 70026 29747 65287 86395 108240 95226 78642 68272 72150 1 1 1 1 1 1 2,4-Dodecadienoic acid pyrrolidide 1 110947 1 1 1 1 126484 126287 117098 155825 1 1 1 1 1 102675 1 1 1 1 57785 27615 63665 107016 85777 45607 134824 43323 84357 70394 164154 164930 106984 1 1 1 2,5-Dihydro-2,4-dimethyloxazole 1 1 1 1 1 1 1 1 1 1 1.13E+07 1 1614920 1477386 1 1 1 1 1 1 4855692 1 1 1 1 1 1469049 1 1 1 3624771 4546073 3998135 4900869 5146831 4671676 2,6R-Dimethyl-2E-octen-1,8-dioic acid 1 1 1 1 1 1 1 1 1 1 4.99E+07 1 4.23E+07 3.37E+07 4.84E+07 5.34E+07 7.83E+07 1 1 1 8231392 1.76E+07 3074223 1 3671661 711306 1 1 5282519 4876663 1 1 1 1 1 1 20:3 Stigmasteryl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 64215 43797 30915 81494 112245 70891 35641 35820 71570 36278 1 1 1 1 1 1 20-fluoro-11Z-eicosenoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415429 355405 51349 172364 101666 167655 308204 195051 141490 136594 1 1 1 1 1 1 22:0-Glc-Campesterol Esi+23.599 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2400131 5041019 3762881 6120784 2326148 2201288 5204447 3884971 2557798 2786974 1 1 1 1 1 1 22:1 Sitosteryl ester 500156 1 1041160 380614 393362 408889 1 1 1 1 1 1 1 1 458601 202229 246631 1 1 1 508500 408498 543441 364514 471704 357036 302827 166113 421660 393699 568284 446426 383994 1 1 1 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol 1 1 1 1 1 1 1 1 1 1 1004737 969579 1529416 810628 1 1 1 1 663116 581085 635665 728121 321677 1234685 705412 513176 691714 613423 736376 1 1362260 1288915 912631 883004 641185 943094 24,25-Epoxy-cholesterol 163758 87370 136532 97785 236027 216231 151923 129198 255517 104373 314502 292105 406251 132057 108513 330373 163483 167743 191669 334604 185472 388091 101319 190676 212809 248568 84026 278550 195687 118144 247949 251116 200486 174646 219279 232448 24,25-epoxy-cholesterol(d6) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 58439 47014 64799 28755 56487 56459 39365 11434 61204 30186 1 1 1 1 1 1 29-demethylgeodisterol-O-sulfite 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 332674 106711 333325 104653 339448 159563 1156464 30907 725197 835174 1 1 1 1 1 1 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 45297 55694 17175 68958 71152 72386 80401 64718 74412 27963 1 1 1 1 1 1 2-amino-14,16-dimethyloctadecan-3-ol 105177 1 359881 182174 162558 246655 1 1 1 1 128519 341947 172463 89254 201030 139304 174763 139258 97576 87594 36434 156454 54080 200469 135516 92081 122366 78540 65546 81915 176415 216527 205711 167732 176655 182109 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline 1464432 1 1421497 915044 388906 623468 1 1 1 1 1 1 1 1 1 1 1 1 1 1 995961 930872 1818221 1 1111616 1137000 626809 157993 1955185 300008 457517 788932 807811 620163 668946 1108454 2-Amino-3-oxobutanoate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1186481 404560 197969 1024693 1024840 1564105 725782 747296 1545968 1686571 1 1 1 1 1 1 2-DPMP Esi+9.127 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 334262 126089 462421 204290 117040 229709 51336 276298 216132 120297 1 1 1 1 1 1 2-DPMP 307413 1 486699 411459 1 1022056 1 1 1 1 1 1 979565 491285 1 1 1 1 1 1 384401 717453 462421 460488 540445 379740 80358 974551 285599 512216 1 1 1 1 1 1 2-Hexaprenyl-6-methoxy-1,4-benzoquinol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 57626 106173 72997 136439 77215 76194 122563 74205 70721 111496 1 1 1 1 1 1 2-Hexylbenzothiazole 441212 1 229016 372744 406357 473152 1 1 1 1 1 1 1 1 1 1 1 1 1 1 202329 234562 585370 451506 376293 655735 281573 411083 524304 498889 498978 502801 511345 1 1 1 2-Hexylthiophene 1037743 1 973512 1686562 775517 2009187 1 1 1 1 231545 1 36125 103117 1170460 1252770 860961 1 1 1 1 620962 397930 1087004 1085003 518068 853637 203032 503105 290901 1423114 1323811 1356109 1 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 1 1 1 1 1 1 1 1 1 1 1 3430900 1 1 1 1 1 2399877 1932321 1927135 3093335 606642 1219604 5762393 1150385 2886455 6489703 2642881 3472398 2027017 5080625 5496710 6719776 971089 1768811 2095633 2'-Hydroxygenistein 7-(6''-malonylglucoside) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30932 18685 33141 22983 31070 24746 22771 28088 1 19170 43632 60642 57808 1 1 1 2-Methoxycanthin-6-one Esi+5.9490004 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 670786 79510 406274 385096 348561 366539 216698 219408 51914 517167 1 1 1 1 1 1 2-Methoxycanthin-6-one 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 361201 245600 1 1 1 636810 212206 655100 583300 370800 729362 257259 280577 93624 529140 1 1 1 1 1 1 2-Methoxyestradiol-17? 3-sulfate 1 720098 1 1 1 1 787170 770393 555004 739109 1 1 651317 709512 1 1 1 1 1 1 231458 363937 97795 467849 575964 360655 348751 70007 301573 501910 1 1 1 1 1 1 2-Naphthaldehyde Esi+3.7302728 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 533483 1 508486 1282644 436932 610887 508050 1 677754 161720 932784 1071402 1083978 1 1 1 2-Naphthaldehyde 1 1 1 1 1 1 1 1 1 1 436738 1 570685 821564 497581 422043 323303 1 1 1 833025 163642 869353 448589 560023 287310 202205 190796 288728 339849 1 1 1 678890 670628 560545 2-O-Caffeoylglucarate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 100393 171286 515750 830913 530949 2007766 945969 1384325 1543980 1514147 1 1 1 1 1 1 2-O-p-Coumaroyltartronic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 760732 111721 248840 1 1 1 7463610 755416 7180106 482987 556779 701517 414548 503125 782046 661171 1 1 1 1 1 1 2-Protocatechoylphloroglucinolcarboxylate 1559360 1503463 1387415 1072709 998129 1331480 1225009 1326147 1163217 897369 1274927 1 1327907 1326078 1152055 1341026 1264250 1 1 1 815828 39513 174858 1048872 1111256 59225 1137912 157705 101721 10930 1565189 1443708 897184 1 1 1 2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-?-methyl- 1 1 1 1 1 1 1 1 1 1 1988608 1 1989342 3760027 4449217 881499 1464446 1 1 1 1059058 516364 941748 974967 1339603 1828130 648878 1486604 235439 422030 978878 2022172 1854452 1 1 1 2-Undecyl-4(1H)-quinolinone N-oxide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267495 530138 90146 411751 1388782 336401 294080 281501 194950 294882 1 1 1 1 1 1 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 318522 104339 201141 746422 156062 483831 779192 613413 586098 200430 1 1 1 1 1 1 3,17-Dihydroxypancuronium 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 127781 110375 119369 219998 172375 89388 200068 233004 255576 116912 153676 238462 205232 1 1 1 1 1 1 3,6-Ditigloyloxytropan-7-ol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 315716 306051 1 91975 140718 257878 183977 83080 120960 97732 247490 171000 227535 1 1 1 3?-Hydroxy-5?,6?-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 274884 506556 45947 115757 279932 522917 282278 216987 104343 412301 1 1 1 1 1 1 3-beta-hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 1.33E+07 1.74E+07 1.60E+07 1.88E+07 2.38E+07 2.51E+07 2.53E+07 2.43E+07 1.84E+07 1.63E+07 1.49E+07 2.51E+07 1.92E+07 1.63E+07 2.45E+07 2.14E+07 1.50E+07 2.11E+07 2.12E+07 2.29E+07 1.30E+07 2.00E+07 1.19E+07 1.66E+07 2.39E+07 2.73E+07 1.66E+07 1.85E+07 2.81E+07 2.00E+07 2.12E+07 2.26E+07 2.02E+07 1.78E+07 1.99E+07 2.16E+07 3-Chloro-2-hydroxymuconic semialdehyde 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 268506 257751 182259 289602 428759 289802 134959 136959 464671 147897 1 1 1 1 1 1 3-Deoxyvitamin D3 243838 296545 264082 211307 216974 224229 301802 286144 275109 271216 314951 254067 358214 253152 260886 308434 265238 256254 248758 293221 376888 265655 331314 276802 261294 255781 275540 277140 269266 143604 284935 317719 301607 310969 304081 307792 3-Epimasticadienolic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 243617 99344 20494 574303 216752 193094 33231 123075 198839 57851 1 1 1 1 1 1 3-Formylrifampin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14581 62495 28137 127165 29975 31065 110341 79677 233575 188541 1 1 1 1 1 1 3-Mercaptohexyl hexanoate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3651577 2195002 525943 191054 2266588 212931 155860 1809968 725319 2525244 1 1 1 1 1 1 3-Methylsulfinylpropyl isothiocyanate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 240646 230119 986871 831071 57084 166726 357281 179260 757841 333053 1 1 1 1 1 1 3-Oxo-alpha-ionol 9-[apiosyl-(1-6)-glucoside] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1279867 4519754 3.24E+07 5916341 9276547 277994 8165861 1002451 4230281 3616242 1 1 1 1 1 1 3-oxohexacosanoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 226505 204887 106634 613155 541890 771182 463342 653787 1017646 254128 1 1 1 1 1 1 3Z,6Z,9Z,12Z-eicosatetraene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1152460 261454 307519 168766 422933 876289 438070 29780 437365 1211879 1 1 1 1 1 1 4,4'-Diapolycopene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 228730 1 362279 241266 223643 47923 326180 321972 448396 440930 355170 1 1 1 4,4'-Methylene bis(2-methylaniline) 1 1 1 1 1 1 1 1 1 1 1 352533 1 1 1 1 1 239467 357258 322530 1459228 1 1168898 1674054 981004 1381071 3400331 1 1353153 1682281 609716 393275 595832 455134 482990 799111 4,5-Dimethoxy-1,2-benzenedicarboxylic acid Esi+2.9879997 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.90E+07 2480965 3000000 835263 2374735 2137647 1.11E+07 5235038 4.22E+07 4564451 1 1 1 1 1 1 4,5-Dimethoxy-1,2-benzenedicarboxylic acid 1 1 1 1 1 1 1 1 1 1 7186705 4.34E+07 1.66E+07 1.46E+07 1 1 1 6.23E+07 3.95E+07 7.49E+07 5.05E+07 1.37E+07 1.71E+07 2.08E+07 2.06E+07 4.43E+07 1181043 2.03E+07 4.41E+07 2910422 1 1 1 1 1 1 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 829179 1021667 842817 871230 1226099 1427762 1371363 1208606 629139 539403 1 1 1 1 654312 571405 985889 1 1 1 916992 854362 895689 839370 49146 437405 739771 1156253 643574 34166 714078 891274 870377 1 1 1 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol 426207 1 599244 380661 648961 465429 486665 236613 229967 1 326225 324509 389170 1 430016 333633 1 1 398015 489052 219221 242030 235844 179367 480615 375766 180868 157666 409187 358507 1 453294 306960 334098 389086 426906 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol Esi+22.366125 362908 914890 404868 180894 421813 112305 231726 394011 826834 195955 1 1 1 1 1 1 1 1 1 1 459491 460695 222108 143709 223093 393946 321776 489360 231167 333670 445272 536653 613559 1 1 1 4-Amino-2-methyl-1-naphthol 1155082 1 1.73E+07 3974514 771628 6652199 1 1 1 1 3104980 1 1620192 1698775 1 1 1 1 1 1 3106610 937909 1 3173051 2068608 2833240 944097 1147836 1553387 1898664 792153 3373424 3701429 1 1 1 4-Amino-2-nitrophenol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1383925 992715 803261 1461538 1069844 723008 621908 662903 1314721 588534 1 1 1 1 1 1 4-Amino-3- (5-Chlorothien-2-Yl)Butanoic Acid 1 1 1 1 1 1 1 1 1 1 1 648408 1 1 943770 859809 720040 601105 278665 243442 440790 209502 314516 353395 304163 581935 149450 320971 358457 279525 1 1 1 1 1 1 4-Aminohippurate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 376224 1052590 1 721991 343274 1831576 897360 1227231 788331 2138480 1 1 1 3046824 3841740 2015245 4-Carboxy-4-hydroxy-2-oxoadipate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 229245 186977 847827 260179 340173 266343 464408 297846 1 1 1 1 526861 525436 610395 4-Carboxy-4'-sulfoazobenzene 1 1 1 1 1 1 1 1 1 1 1 1259394 1 1 1 1 1 837053 1343661 1290567 815828 729091 285525 1048872 1111256 853212 1137912 157705 899795 930733 1 1 1 1 1 1 4'-Chloro-2-hydroxyaurone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1000561 817282 2400993 1616283 1097943 3520640 2109149 5245470 3267571 3316154 1 1 1 4189583 5119886 2560820 4'-Chloro-2-hydroxyaurone Esi+1.2609999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1227866 1542351 1071025 1395501 1835456 645972 2724016 2271888 5016324 3353405 1 1 1 1 1 1 4-Chloro-3,5-dimethoxybenzyl alcohol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.56E+07 5.13E+07 4.84E+07 1 1 1 9080118 9770767 1411041 1264626 7803936 1.11E+07 3018051 1.21E+07 1.43E+07 2.21E+07 1 1 1 1 1 1 4-Fluorophenylacetic acid Esi+5.6459994 1 398435 1 1 1 1 801451 723006 1 801272 1 1 1 1 1 1 1 1 1 1 443273 426614 1699095 571353 340306 417380 946773 400447 1 1084485 1 1 1 1 1 1 4-Fluorophenylacetic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 944960 71870 1030753 562658 840871 326852 358141 291755 454975 1084485 1030493 1027866 953376 1 1 1 4-Hydroxybenzenesulfonic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 452754 310720 173408 365796 493473 647813 235338 67053 726387 337179 1 1 1 1 1 1 4-Hydroxyfurano[2'',3'':6,7]aurone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 32892 86874 127460 69052 112390 182654 101375 100346 167558 104445 1 1 1 1 1 1 4-Hydroxyglucobrassicin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 187172 1 205906 193461 163741 1 111918 62319 189602 122360 326121 353393 305863 328558 282136 247575 4-Methoxycinnamic acid 1 1 1 1 1 1 1 1 1 1 1 88898 1 1 1 1 1 67897 72679 105832 68673 71250 72787 57856 88804 89910 51914 1 97650 84306 88853 115329 101536 1 1 1 4S,5S-antillatoxin A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 636591 5393088 3247484 616182 1489945 503245 1602546 490623 402206 1200216 1 1 1 1 1 1 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene Esi+5.6459 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 72893 61036 281417 78456 1 1 114025 51221 37171 1 136990 130389 106392 1 1 1 5(S),6(R)-Lipoxin A4-d5 1 1 1 1 1 1 1 1 1 1 1 701473 1 1 1 1 1 246306 1653806 1627791 185541 44201 69638 785022 580871 872800 207049 201084 33396 509729 1 1 1 1 1 1 5,2',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3348116 299871 1793262 942031 377935 108590 2936654 862114 83483 44582 1 1 1 1 1 1 5,6,7,8-Tetrahydromethanopterin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 320668 179917 477994 167229 234172 118316 84797 145015 150621 317753 1 1 1 1 1 1 5,8,10,14-Eicosatetraenoic acid, 12-hydroxy-, [S-(E,Z,Z,Z)]-; 12(S)-5,8,10,14-Hydroxyeicosatetraenoic acid; 12(S)-HETE; 12-HETE; 12-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12-Hydroxyeicosatetraenoic acid; 12-L-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12S 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 98208 332284 183173 1044690 100546 304145 158435 219685 101646 93760 1 1 1 1 1 1 5-Acetyl-2,4-dimethylthiazole 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 350496 567271 52164 688605 340494 1290150 78303 822318 622403 1251562 1681343 1885684 1753797 2707216 2798151 3194728 5a-Dihydrotestosterone sulfate 1299800 1133859 1149566 983807 1125044 1147959 1081890 1229144 1263101 1 1 848963 1 1 1 1 1 1220287 1043636 1014397 619061 225931 733173 622835 254340 224285 734583 156481 831031 302622 1737735 1543603 1223494 1 1 1 5-Amino-6-ribitylamino uracil 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 96623 232198 16703 139588 197628 63039 34822 114859 39235 87305 1 1 1 1 1 1 5-Fluoro-5'-Deoxyuridine 1 1 1 1 1 1 1 1 1 1 1 1 389877 385815 1 1 1 1 1 1 319444 287572 268431 423833 132351 259123 1 242538 300220 1 1 1 1 1 1 1 5-Fluorouridine monophosphate 1047906 1 1518775 964873 543037 1186536 1 1 1 1 773428 1 1 372099 1 1 1 1 1 1 775407 135752 436208 138936 384891 247719 701878 144755 132990 157907 1 1 1 1 1 1 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 286460 54928 1060563 47410 92367 62576 291577 176535 154277 1 490383 337369 357193 1 1 1 5-Hydroxyindoleacetylglycine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78108 28466 1118817 552924 408720 721545 970525 254882 962193 843148 1 1 1 1 1 1 5-Hydroxyprimaquine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 385640 483402 580181 242307 301367 303374 252495 345998 418682 200942 1 1 1 1 1 1 5-Methoxy-DL-tryptophan 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 214453 389358 359960 186066 147610 209229 1323185 164508 967999 949302 1 1 1 1 1 1 5'-S-Methyl-5'-thioinosine 613475 1 506325 663010 1 459185 1 1 1 1 1 1 1 1 1 1 1 1 1 1 667095 313395 847972 339224 382821 830447 571454 516051 203709 357893 1 1 1 1 1 1 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran 266630 305609 341151 259363 261484 347755 343047 278462 256675 289086 1 1 281046 294801 411738 272695 336568 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 55951 76310 34597 39473 51180 88182 37178 60281 76064 84595 1 1 1 1 1 1 6,3',4'-Trihydroxy-4-methoxy-7-methylaurone 125083 1 189129 270136 163284 106265 1 1 1 1 1 1 1 1 1 1 1 1 1 1 101403 114688 299284 302340 169961 100394 86717 166128 159941 147930 266260 284225 1 304947 233869 208078 6,8,10,12-pentadecatetraenal 969465 1411782 164066 122732 276110 104296 405467 163503 252783 126970 1 1 1 1 1 1 1 1 1 1 148235 862188 109400 179110 604464 225428 115096 51920 84280 31949 394566 306689 361800 354021 285021 375615 6?-Hydroxy-3-oxo-5?-cholan-24-oic Acid 1539385 1359466 1604192 1534276 1569206 1637345 1282399 1410781 1290026 1224388 1686150 1757896 1477979 1510660 1545323 1759911 1566798 1643670 1541707 1532875 1609474 1174954 1504966 1524925 1444136 1625577 1614650 1507686 1363772 1771612 1666967 1741842 1538784 912430 912661 960524 6-Benzylaminopurine 322104 1 172776 245716 282848 354735 1 1 1 1 1 281803 1 1 221842 280678 223751 319509 160482 157301 118347 76517 320462 223686 204106 317634 166116 211668 242439 294094 283195 456527 428286 1 1 1 6-Deoxy-5-ketofructose 1-phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 125989 595524 61935 202875 628481 295363 348726 77738 698837 900824 1 1 1 1 1 1 6-Heptynoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304109 113527 1611112 1012563 672919 1830327 888560 164995 1019984 977038 1 1 1 1 1 1 6-Hydroxy-1H-indole-3-acetamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1406083 7475903 304766 1864071 248225 2776893 2619373 6404032 2254165 1515802 1 1 1 1 1 1 6-Hydroxyindole 1435493 1 1261784 2750697 2269317 1663675 1 1 1 1 2206590 3436550 2112003 1366771 1 1 1 2216698 2896107 3835684 1917961 1357486 1035776 832240 1148609 1559071 1080929 1603534 2341070 2508384 1 1 1 2249929 1858873 2762643 6-HydroxyKetanserin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 448150 557146 165357 36712 188493 256291 61140 839299 194011 1133065 1 1 1 1 1 1 6-Hydroxysandoricin 1 1062681 1 1 1 1 1078061 987458 1013953 1057724 1 1 1 1 1046446 1018791 1041017 1 1 1 1 1 1 1 1 1 1 1 1 1 1173300 1106876 1077930 1 1 1 6-Mercaptopurine ribonucleoside 5'-diphosphate Esi+12.513 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 356342 596837 844740 469524 542538 340527 2012959 535703 535753 1534492 1 1 1 1 1 1 6-Mercaptopurine ribonucleoside 5'-diphosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 113627 75215 288243 129858 105070 340673 2007959 128638 202875 305766 1 1 1 1 1 1 6'-Methoxypolygoacetophenoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 244261 176184 494422 561605 238201 532308 227820 222457 642445 449484 1 1 1 1 1 1 7-Carboxynalidixic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 176998 159071 48998 215733 169147 111958 83113 194363 178258 72526 1 1 1 1 1 1 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 544213 522338 177676 1136751 1512382 1134562 1785400 581348 236143 1201643 1 1 1 1 1 1 7-chlorothieno[2,3-c]Pyridine 1 1 1 1 1 1 1 1 1 1 1959862 1 1117769 1880603 1 1 1 1 1 1 551324 746512 2827705 892664 838477 1332561 1021186 562729 1732230 344178 2194033 2080086 1392540 1 1 1 7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene Esi+17.972998 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 106367 76731 93595 125508 55314 35842 99779 34806 139106 63984 1 1 1 1 1 1 7H-Dibenzo[c,g]carbazole 377670 310258 326813 401689 266768 440382 192260 332375 225212 328655 337714 339330 357179 313694 1 1 1 363783 1 287611 352190 93025 283280 311618 326611 268680 155218 318138 341769 150150 1 1 1 1 1 1 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid 2421161 2492513 3533753 2030892 1930536 2617997 1789840 1499092 2153478 4144773 2459867 1 1859966 2155606 1 1 1 1915884 1610953 2510025 1353306 370404 2815670 2257315 2197390 2414005 2443807 1553424 3212336 3183462 2622109 2668268 2371899 1433047 2742211 2828481 7-Hydroxytrifluoperazine glucuronide 8008639 1 195233 253543 1126361 4358529 1 1 1 1 1 1 1 1 1 1 1 1 1 1 649653 1 31363 107985 285498 102838 99436 118596 364562 706348 1 1 1 1 1 1 7-Methylguanosine 1 1 1 1 1 1 1 1 1 1 412890 1 786698 346845 1 1 1 1 1 1 438775 160044 415657 557399 371409 261823 675080 366517 574953 195010 1 1 1 1 1 1 7-Methylthioheptyl glucosinolate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 90481 130328 1 1 1 38572 51178 41506 99046 65248 99542 10664 96895 59155 79258 1 1 1 1 1 1 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 1 566234 1 1 1 1 501498 504018 538306 560623 1 1 1 1 492198 589553 456756 1 1 1 308026 177317 174921 491359 428331 225014 416306 257400 377482 66531 1 1 1 364473 404670 448304 8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 678985 781346 977949 985621 2094229 1243751 2125940 1119621 518141 351475 1 1 1 1 1 1 8-methyl-hexadecanedioic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52652 321060 155718 160275 3640781 4663065 46435 81922 240482 42737 1 1 1 1 1 1 8-O-Methyloblongine 1 1 1 1 1 1 1 1 1 1 161722 1 1 318208 1 1 1 1 1 1 1 60355 221020 224218 51550 330852 122751 132208 341926 261385 1 1 1 1 1 1 9,10-Dihydroxyanthracene Esi+7.184999 1 629988 1 1 1 1 637047 477934 717494 653577 1 1 1 1 1 1 1 1 1 1 397881 133192 300261 525846 674376 339190 183810 124585 175456 402224 1 1 1 1 1 1 9,10-Dihydroxyanthracene 538093 1 472057 505477 437575 510693 1 1 1 1 1 507062 1 1 451544 494395 499035 442931 447112 464630 325160 54578 159181 316603 503863 467518 359548 191666 137082 475056 542071 601134 635115 1 1 1 9,12,15-Octadecatrien-1-ol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 46920 65289 67047 49967 49399 52362 27379 58540 42343 52573 1 1 1 1 1 1 9-bromo-decanoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1063329 673908 555378 1 1 1 256829 726639 727991 435474 608792 500571 505453 157122 915278 85198 1 1 1 1 1 1 9-Docosene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 328118 316412 525772 223098 438701 86083 225817 99957 95290 263038 1 1 1 1 1 1 9H-Carbazole-3-carboxaldehyde 1 3393451 1 1 1 1 1983630 2721446 3296879 1737144 1 1 1 1 1 1 1 1 1 1 327030 1087800 757882 997253 426460 2256413 1056988 765678 594251 1138480 1 1 1 1 1 1 9-Pentacosene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1150292 175423 276333 453353 222970 749630 231278 391691 289187 90575 1 1 1 1 1 1 9R,10S-Epoxy-6Z-heneicosene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7567239 1257013 254710 1137666 3484039 5176181 2975089 519469 3618075 3777720 1 1 1 1 1 1 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 1 1 285300 227545 185744 216695 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 68737 71272 99558 215150 219929 72464 171278 271625 128481 229264 224067 223254 1 1 1 A 80987 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 143425 172877 96501 272922 212023 122443 46571 137432 174744 213801 1 1 1 1 1 1 A2E 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 84309 164956 105282 111674 111555 191615 183263 103804 210589 227144 1 1 1 124426 120893 257449 Acetoxyacetone 1 1 1 1 1 1 1 1 1 1 2537401 4978341 2896860 4787474 3107912 1660576 4922950 3961622 4023727 2795148 1211891 2179200 2214698 5258903 4184111 1 3290045 4883314 5464661 1 2072885 5392563 2935497 3845679 4829387 4936159 Actinamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 484608 469289 379350 636341 452851 702240 440346 236322 684783 397238 1 1 1 1 1 1 AG-99 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 167384 300960 268617 208634 164600 177875 127292 231882 294615 112811 1 1 1 1 1 1 AL 8810 ethyl amide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 79764 400576 58904 424970 405238 195776 103693 438667 567809 85775 1 1 1 1 1 1 Ala Ala Pro 490793 1 556024 384856 296742 365970 1 1 1 1 348134 1 686773 369841 443865 265903 446702 1 1 1 297092 24663 43826 160781 263399 49556 152584 99757 184763 550306 558534 399100 560771 1 1 1 Ala Ala Pro Esi+5.326 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 211016 23427 43826 252640 305741 229829 160232 43214 323464 256160 1 1 1 1 1 1 Ala Arg Pro 1 1 1 1 1 1 1 1 1 1 1 1150793 1 1 1 1 1 183978 350825 421710 1 2433675 1 454719 1 159162 125603 702293 1 280162 479756 344664 472136 1 1 1 Ala Phe Ala 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 271082 98876 361200 175487 204255 216706 60548 123853 145202 286464 1 1 1 1 1 1 Ala Thr Lys 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 108610 195781 1022668 203621 235020 348023 41733 1 1 455043 517431 548405 1 1 1 Ala Val Ala 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 262995 135427 291398 462765 1314975 138035 548300 106495 433439 236624 1 1 1 1 1 1 Ala-Gly-OH 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 283167 263065 264273 299871 231735 47082 119209 329550 175037 95106 1 1 1 1 1 1 Albendazole (IV) 1H-Benzimidazol-2-amine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295442 87338 1016947 396548 162550 162625 162889 117171 205394 425981 1 1 1 1 1 1 Alcoifosfamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 51308 83622 166583 75572 49493 24560 32055 38816 103943 47464 1 1 1 1 1 1 a-L-Fucopyranosyl-(1-2)-b-D-galactopyranosyl-(1-2)-D-xylose 754791 1 424879 714610 261861 601319 1 1 1 1 558559 1 343176 1 1 1 1 1 1 1 520420 29363 539916 152459 66731 1 134798 127917 119233 1 1 1 1 1 1 1 Aliskiren 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 176693 250215 117192 675164 408149 247506 221150 1382647 115798 107744 1 1 1 1 1 1 Alloxan 3292097 1 2847804 2029449 867215 1359243 1 1 1 1 3263581 1 768632 1117476 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1876590 1030407 2010662 1 1 1 Allyl thiohexanoate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 145857 322538 214143 311715 364962 106255 60023 267653 218397 128720 1 1 1 1 1 1 alpha-Amyrin cerotate 515736 1 565084 222833 236703 564417 1 1 1 1 380922 1 206465 333656 1 1 1 1 1 1 233641 239465 180090 215601 214967 162955 111193 129269 175814 261976 511371 300496 358598 1 1 1 alpha-Amyrin cerotate Esi+21.080252 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 208226 26541 153000 15835 117820 94958 140514 67142 113639 1 1 1 149791 235102 153495 alpha-Ionol O-[arabinosyl-(1-6)-glucoside] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 163275 145680 40713 252500 229993 160136 211386 418107 235254 62217 1 1 1 1 1 1 AMCC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 55471 86035 115821 157917 109606 335567 148368 103773 307596 143926 1 1 1 1 1 1 Anandamide (18:3, n-6) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21877 34555 69352 198005 93369 196887 352901 149889 437947 1109703 1 1 1 1 1 1 Anastatin B 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 128854 224642 297414 126527 517928 248676 412402 448646 375172 1 1 1 841269 954343 666149 Angustine 1 1123484 1 1 1 1 1558957 1033557 1490670 863105 1 1 1 1 1 1 1 1199797 1866839 1581368 640186 377134 258983 1452254 1921442 467050 653706 252507 529922 792109 1295510 1608671 1709186 864088 1345019 723146 Antirrhinoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 141506 14458 1 622807 102938 219229 214938 27900 432694 215028 522225 464462 513069 1 1 1 Apigenin 7-[p-coumaroyl-(-2)-[glucuronyl-(1-3)]-glucuronyl-(1-2)-glucuronide] 154125 199785 1 172151 164163 190010 192308 237681 160383 367763 170483 225357 159482 125178 135737 208678 235819 302228 240004 177614 134198 143480 140459 112289 161925 106987 170525 209648 93118 194452 515908 574578 599316 567535 628073 618347 Arabinosylhypoxanthine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 383417 1946611 1268786 336158 29212 686286 344308 962057 374758 20257 1 1 1 1 1 1 Arg His Trp 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 119395 62984 179112 26518 107910 90392 86637 136361 51033 338469 1 1 1 1 1 1 Arginyl-Alanine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 204869 33874 111921 138633 121189 138989 96877 76716 39111 80022 1 1 1 1 1 1 Argyrolobine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 548119 262589 525992 388563 268517 250105 163570 194339 1320127 624796 1 1 1 1 1 1 Armillarivin 1 627145 1 1 1 1 815334 988831 780533 985517 1 1 1 1 870427 874619 714459 1 1 1 689038 205679 1 291621 429926 309968 359787 253421 229349 310113 1087925 871207 562312 1 1 616079 Artonol B 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 186046 40048 138649 598740 718358 484051 33207 87873 99121 479538 1 1 1 1 1 1 Artonol E 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 61852 149910 339159 201485 120588 161920 117999 137336 204754 118646 1 1 1 157874 264603 133896 Asn Gln Glu 1 676782 1 1 1 1 970783 1087830 879086 1009293 1 1 1 1 1009682 958028 874136 1 1 1 698363 234295 32871 188658 420111 234144 268369 129304 381600 222703 1244430 1030407 624897 1 1 1 Asn Tyr Arg 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 72748 10906 89624 80711 12503 122432 59788 57439 83887 37874 1 1 1 1 1 1 Asp Asn Gln 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 495799 1312560 3287101 2503808 1169600 1499561 3313810 754380 3210007 300820 6137823 5601881 4913999 1 1 1 Asp Met Met 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 153343 235823 1 1 1 1 67614 45939 178889 124513 169677 24437 169038 104317 136966 1 1 1 1 1 1 Aspartyl-Asparagine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 322594 138420 223625 238228 104032 326951 150135 244717 365013 245663 1 1 1 1 1 1 Atractylodin 1893073 941509 906258 947800 1069641 837327 1327565 649939 875235 1 1 1 1 1 1 1 1 1 1 1 1060949 404127 962356 845880 306039 725838 850431 474684 418129 862460 1466183 1319302 1461712 1200165 1262019 1593610 Austalide L 1968644 1593989 1711156 1794849 1698984 1589042 1785575 1756226 1304274 1568568 1 1 1 1 1562510 1455759 1490800 1 1 1 442641 329107 739327 1356989 766091 956894 418309 951072 1147912 1154382 1622014 1287376 1653175 1 1 1 Avadharidine 1 524053 1 1 1 1 668589 708608 701745 737153 1 1 1 1 609820 519569 594238 1 1 1 1 480006 528768 659156 570562 514221 457972 1 376386 582582 754897 688847 537253 501775 1 594303 Azafenidin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 335749 736817 1 1 1 1 269527 398702 155240 233539 110986 292508 147863 92147 226938 104296 438766 514060 275365 1 1 1 Azoxy-1-procarbazine 764641 955634 712151 859998 891321 928250 897495 932627 615178 613489 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 100366 110068 142799 93719 208499 187890 232897 619371 92600 117199 1 1 1 1 1 1 Benomyl 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 154034 79539 162260 216916 67302 276674 43613 362123 205606 1115508 1 1 1 1 1 1 Benzaldehyde 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4274653 1466756 820580 1949543 1978322 6252903 1673734 2563070 2835938 5649076 1 1 1 1 1 1 Benzethonium 126252 1 120799 1 1 1 1 1 1 1 97669 1 76703 72032 1 1 1 1 1 1 72827 60220 157637 74051 35083 44085 67145 53095 48734 1 80347 76804 66463 1 1 1 Benzoylagmatine 83014 1 149806 1 1 81732 1 1 1 1 1 1 1 1 1 1 1 1 1 1 66959 28832 1 94678 63848 1 51026 28965 46693 1 1 95178 84010 1 1 1 Benzthiazide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 230606 423107 543239 322376 343390 227534 1278966 356926 370308 1154680 2963936 4080071 4747580 1 1 1 benzyl 4-(1,3-dioxoisoindolin-2-yl)-2',2'-dimethyl-3',5-dioxo-2',3',4,5-tetrahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-1'(9a'H)-carboxylate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 284948 363828 311682 1 1 1 171472 225373 80489 351595 286703 237911 197093 1 241631 262367 375611 363867 330190 1 1 1 Berberrubine 1 1 1 1 1 1 1 1 1 1 1 175122 1 1 179464 52902 175077 229183 188450 1 68519 27336 135692 197124 162061 242004 190134 114062 184951 119044 1 1 1 1 1 1 beta-D-Galactopyranosyl-(1-4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1-6)-D-mannose 238895 1 1 291610 244251 303163 1 1 1 1 1 1 1 1 1 1 1 1 1 1 161080 73565 1 155845 79131 129164 97480 113959 26913 153795 1 1 1 1 1 1 beta-Hydroxyacteoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 79468 62186 71248 101593 79191 75818 64177 86229 111991 117679 1 1 1 1 1 1 Betavulgaroside VI 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47340 156152 97196 138962 126051 109420 77959 118916 36391 66097 1 1 1 1 1 1 Biliverdin IX 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298919 388630 190823 168710 289981 450678 212565 327775 442241 476026 1 1 1 1 1 1 Bisbynin 5746220 207027 88485 1467685 2092457 736125 2284972 109244 1 335278 1 1 1 1 35063 709166 720555 1 1 1 519858 266613 1253737 39102 93176 1 126867 1 1 1 494706 685871 667909 1 1 1 Bisosthenon B 192600 128174 189357 165434 169691 149416 187187 188004 176381 153225 1 1 1 1 1 1 1 1 1 1 136490 93818 129737 54662 126567 111901 21639 30566 107708 107458 1 1 1 1 1 1 Bluensomycin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2069948 151348 362193 620741 349676 825217 427636 85522 557872 395362 1 1 1 1 1 1 Borrerine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 99523 89193 230509 181653 194592 172231 104012 112161 59823 69414 1 1 1 1 1 1 Bromfenac 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20028 109404 71993 37187 130690 51909 236619 505843 110225 433220 1 1 1 1 1 1 Bromocriptine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 394489 111653 139585 267557 74874 118996 212652 80841 104095 164213 1 1 1 1 1 1 Bromoenol lactone 1 1 1 1 1 1 1 1 1 1 1 100558 1 1 1 1 1 1 116977 64664 15051 24044 47855 13882 51814 86407 58003 49308 70340 44364 1 1 1 1 1 1 Brucine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40212 38789 34161 47667 76311 30384 45446 89496 28241 31301 1 1 1 1 1 1 Bryotoxin A Esi+14.615999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 368285 153538 141934 123216 652621 240739 899108 320712 224174 1368518 1 1 1 1 1 1 Buformin 933184 1 896023 776269 172180 830323 1 1 1 1 1015392 1965466 1312630 1740769 1421080 1384515 1377789 1 1929932 1477409 1 1275306 526449 1177552 1334656 1432022 559075 1066517 1655790 1072360 1652214 1626000 1822797 1169885 1750535 1807616 BW 246C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27301 149593 84520 338018 44926 31582 51933 84978 40559 19358 1 1 1 1 1 1 C18-OH Sulfatide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1.04E+07 4015380 7555616 3628165 4668248 4906805 4844884 5383770 5662573 1183067 1 1 1 1 1 1 Canescein 425947 1 339920 365701 215689 319190 1 1 1 1 1 1 1 1 1 1 1 1 1 1 89959 120453 181887 206728 209972 134741 254057 70240 162623 155606 1 1 1 1 1 1 Cannabidiol dimethyl ether 1 1 1 1 1 1 1 1 1 1 112572 332999 188246 141798 85716 199954 90896 123346 107950 98709 32346 368053 1 141357 56416 103299 92405 63279 53516 55873 89045 109849 132102 147117 164591 120216 Carbadox 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 472237 107924 1916423 316339 334458 579063 344128 190491 155140 508071 532520 520020 486670 1 1 1 Carbomycin 795835 905419 943890 727043 790227 826021 909601 845037 768989 891125 1 1 1 1 913297 842301 814967 1 1 1 332735 444412 758638 912349 733080 496472 703780 178345 746276 561688 1 1 1 1 1 1 Carisoprodol 1 1 1 1 1 1 1 1 1 1 1454904 1 1166358 463547 1 1 1 1 1 1 1776290 1 1 392738 2832632 1868003 2082012 765392 1123204 1752662 1458979 1371518 1275071 905087 1386680 1384970 Carnitine 2834627 3.07E+07 3598841 2758369 2212188 5703639 1.13E+07 1.42E+07 7488415 2297308 1.06E+07 1.08E+07 6472927 1612476 1 1 1 1 1.44E+07 9186746 5800484 1.48E+07 1200009 4387460 2765186 6207083 3917821 5039953 3236582 5542561 9980548 1.43E+07 9698443 1.26E+07 1.10E+07 1.30E+07 Carumonam Esi+23.759 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 191082 146444 179929 137421 149892 158736 150489 140640 161142 102319 1 1 1 1 1 1 Cefazolin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 389496 14569 1 38101 33446 60202 40503 1 115110 84698 208758 204902 212994 210060 175497 181468 Cer(d14:1(4E)/18:1(9Z)(2OH)) 161049 131777 1 1 182798 1 108200 98541 256836 1 211188 208787 169201 227261 208752 219841 118632 138147 286879 258287 124956 202019 66790 151279 88146 264469 76381 92068 138038 138111 122965 142994 172026 171186 187594 170786 Cer(d14:2(4E,6E)/18:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 506521 129973 1042165 1318561 680684 472359 1017008 178597 106448 1371993 1 1 1 1 1 1 Cer(d16:1(4E)/24:0(2OH)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 87242 135164 72960 145121 46653 134472 128990 21956 104194 142051 1 1 1 1 1 1 Cer(d16:2(4E,6E)/20:1(11Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 113298 55338 188868 99002 62613 73119 86052 62951 23776 37155 1 1 1 1 1 1 Cer(d18:1/24:1(15Z)) Esi+23.791 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 235622 171766 160443 216660 299109 322926 188177 219781 217562 105719 1 1 1 1 1 1 Cer(d18:1/24:1(15Z)) 1 1 1 1 1 1 1 1 1 1 2239862 1 1365071 1718744 1 1 1 1 1 1 1744434 1600809 1368112 1431550 2143607 2753673 1740933 1529168 1739685 1849311 1 1 1 1 1 1 Cer(d20:0/20:0) 20.95133 1 1 1 1 1 1 393392 136476 1 1 1 1 1 1 1 1 1 1 1 1 540475 442680 552217 72779 95955 579947 550760 485470 585150 503310 1 1 1 1 1 1 Cer(d20:0/20:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 541692 421489 541438 72779 95955 581508 562897 523438 587076 500670 380057 182873 180103 1 1 1 Cer(t20:0/20:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 532598 347108 253848 118772 207739 227993 271357 297240 254407 82607 1 1 1 1 1 1 Cer(t20:0/20:0) Esi+20.136732 95904 1 1 1 110354 1 110683 1 118458 1 1 1 1 1 74295 73543 38709 1 1 1 43216 28555 43400 36942 41255 88585 25634 26445 69959 33421 83270 87232 71647 1 1 1 CGP72383 Esi+16.059002 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15916 105675 14540 104980 15823 17176 17601 73766 14401 11530 1 1 1 1 1 1 CGP72383 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1309719 838566 1263126 6220044 955799 3441635 1983094 2420258 5273334 5002605 1 1 1 1 1 1 CGS 7181 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 38979 85450 50561 41389 209967 144965 139802 287749 241654 222862 1 1 1 1 1 1 Chlorpromazine sulfone 1 1 1 1 1 1 1 1 1 1 1 1813153 1 1 1 1 1 2621105 1888218 877042 1229975 1478532 4982795 1225468 671980 2665284 2706887 2452455 2888895 1820548 1 1 1 3022473 3625684 2966415 Chlorpropamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 283167 263065 264273 299871 231735 49154 125558 329550 175037 218893 384185 270577 352630 1 1 1 Chlorprothixene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 163460 447965 211203 708411 412554 158264 195474 106063 226301 329544 1024038 1042088 929427 1 1 1 Cholest-5-ene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 43713 110910 141728 101284 34105 64032 110908 112221 160835 97501 1 1 1 1 1 1 Chymostatin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 84842 141402 47150 104865 84331 102532 190842 175107 162980 76089 1 1 1 1 1 1 Cinnamoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 494405 560948 377141 1 1 1 361429 197661 1 266109 281106 195026 113754 70484 169807 61763 1 1 1 1 450095 444005 Cinnamyl isobutyrate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 99699 330153 170996 1184634 320811 514132 308457 386754 286156 311905 537971 485110 541292 1 1 1 cis-(Z)-Flupenthixol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 286656 574081 131120 418132 923092 460273 535465 460381 372741 389782 1 1 1 1 1 1 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1175239 283756 446623 426092 299233 1431944 684897 681707 269275 89127 1 1 1 1 1 1 cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 532095 1 511805 1 151496 117674 62862 1 1 388021 599784 873406 1 1265535 1409712 cis-Murisolinone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 403255 926327 233579 1 1 1 783636 445188 991087 725805 1 1 300309 433543 390938 1 482719 479367 472318 367045 558956 607070 Citbismine E 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 254652 90289 90597 192494 50246 76465 96703 53687 68568 44507 1 1 1 1 1 1 Citrusin B 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1114586 1102511 1710844 1705119 3997138 701948 2680739 5841834 607264 996489 1 1 1 1 1 1 Citrusin C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 54788 351808 1 559062 583788 121044 120013 215824 81548 134369 1 346459 355295 1 1 1 Clausarinol 1 898636 1 1 1 1 891187 982121 773130 903526 1 1 1 1 618437 1024754 838721 1 1 1 831075 256547 366236 258119 716210 816752 613097 124743 516377 156334 1027497 854800 891719 1 1 1 Clidinium 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 160763 47571 74164 554980 221486 66881 361378 373591 494236 146580 1 1 1 1 1 1 Clodinafop-propargyl 1 1 1 1 1 1 1 1 1 1 1013940 1 713048 654323 1 1 1 1 1 1 972767 17434 1123881 125350 1 197915 287911 366684 665818 198705 400334 538691 502260 1 1 1 Clupanodonic acid Esi+16.412998 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 144774 102451 872407 188568 195867 490526 107167 160581 111272 239932 1 1 1 1 1 1 Cobalt-precorrin 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 87276 96525 91227 1 1 1 38954 48542 106808 77256 70939 1 79812 1 75264 34368 1 1 1 1 1 1 Correolide Esi+6.584155 1 1 1 1 1 1 1 1 1 1 1 1 1 1 463397 520824 444364 1 1 1 385016 194963 169667 154062 186961 89858 78146 184441 123142 364103 1 1 1 1 1 1 Correolide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 480724 245988 544391 210940 243921 112822 108946 239903 161373 441561 1 1 1 1 1 1 Cotarnine 1 1298405 1 1 1 1 979978 824878 1303788 2182679 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1455556 1470388 1327475 766150 1664889 1740542 Cucumerin A 424390 488525 254547 383388 412812 400167 494624 473941 440067 536763 1 1 1 1 1 1 1 1 1 1 277621 119758 62925 173283 380145 364931 181020 244002 277001 1 1 1 1 384735 259973 302946 Curacin A 1 1779201 1 1 1 1 1648654 982880 1706080 1838784 1 1 1 1 1877974 1340916 1823433 1 1 1 272709 875255 1186456 1740130 261310 1284844 1537848 699131 678808 649357 2119479 2160550 2325676 1 1 1 Cyanidin 3-(4-acetylglucoside) 373765 416440 478747 541584 478115 386608 513142 480533 439931 493533 392869 240341 456884 394724 1 1 1 433797 1 378110 164512 246881 257418 323255 435499 165712 117065 315348 238854 204238 496143 467748 454442 1 1 1 Cyanofenphos 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 152554 183911 97724 105735 187746 168933 359123 160899 170753 161553 1 1 1 1 1 1 Cyanopeptolin S 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 55101 20585 37556 118491 108737 211154 173523 69863 46114 84010 1 1 1 1 1 1 Cybutryne 1 1 1 1 1 1 1 1 1 1 1 1 1 1 152942 225575 237430 1 1 1 1 1 184828 1 166370 196293 187564 82473 1 125954 309407 287799 241887 1 1 1 Cyclobrassinin 152634 1 218132 196835 1 174432 1 1 1 1 1 1 1 1 149931 42596 131168 1 1 1 197010 1 191955 222972 466665 382663 33973 57296 80576 189389 275651 240876 227424 1 1 1 Cyclocalamin Esi+9.849999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 46053 702723 352020 134680 560026 822245 373431 1075155 386413 27566 1 1 1 1 1 1 Cysteic acid 784986 1 797092 894857 477255 583835 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1006680 182155 211765 369347 470998 165929 430817 122134 297021 373502 1 1 1 1 1 1 D-(-)-Lyxose 1 1 1 1 1 1 1 1 1 1 3996165 3571883 7742883 6490735 1 1 1 3203525 3379828 3885761 2038695 2652562 1 3829563 3438408 4069801 1593538 1979083 3446191 1814424 2765662 3368257 3487663 783649 627331 177323 D-1-Aminopropan-2-ol O-phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 892202 923153 661888 188322 382974 428899 987493 459092 585005 571622 1 1 1 1 1 1 D-4-Hydroxy-2-oxoglutarate 1 1283040 1 1 1 1 1922831 1563840 1505078 1630602 1 1 1 1 2080509 2184302 2095661 1 1 1 280367 2224385 342712 2680471 2460357 1377952 577385 2264748 1989220 1573811 2130819 2429464 1970494 2229070 2849194 3741481 Dabigatran etexilate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 49600 59296 50082 41898 57693 68194 66896 123183 82155 25551 1 1 1 1 1 1 D-Alanyl-(R)-lactate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 727140 641556 2389034 828661 1465168 2206523 714342 236363 1628211 736446 1 1 1 1 1 1 Dalpanol O-glucoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 233508 184586 137672 308771 317873 215949 166103 151364 260995 117005 1 1 1 1 1 1 Daphnetoxin 1 244485 1 1 1 1 295132 203554 207111 178626 1 1 1 1 276434 226754 172760 1 1 1 155384 140071 180905 179854 123148 61696 66850 163895 78563 28110 1 1 1 1 1 1 Deazaflavin 1 4.33E+07 1 1 1 1 2.33E+07 3.30E+07 3.94E+07 4.16E+07 3.06E+07 4.02E+07 4.12E+07 3.93E+07 3.73E+07 3.89E+07 2.91E+07 3.28E+07 3.34E+07 4.35E+07 1 1 1 1 1 1 1 1 1 1 616850 5767083 7104486 3.10E+07 2.52E+07 3.24E+07 Decoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 363699 149390 189346 201760 204078 830971 395173 373307 185668 1209769 1 1 1 1 1 1 Dehydroxyoxitropium 1325355 1 205620 959571 430139 538799 1 1 1 1 1 459938 1 1 1 1 1 276913 1334599 513315 613550 225258 58642 545829 330568 435915 329752 404168 71705 888689 480076 641093 673280 1 1 1 Delcosine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1540069 773446 76185 865825 19822 474858 555669 1179881 357934 174706 1 1723133 1763000 1 1 1 Delphinidin 3-arabinoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52002 55665 45826 55371 65834 313074 253510 340487 102188 222980 1 1 1 1 1 1 Deltaline 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1145477 60011 5324549 397752 361597 386392 189489 127723 661204 165069 1 1 1 1 1 1 Demethylcitalopram 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 107109 325689 104948 692987 547197 245736 459698 110280 106434 163100 1 1 1 1 1 1 Deoxyuridine triphosphate (dUTP) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 162796 231555 223055 128328 140356 86366 494039 141247 138207 528910 1 1 1 1 1 1 Deoxyuridine triphosphate (dUTP) Esi+12.673999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 54941 41362 67793 32197 25859 86380 493417 34102 54727 122328 1 1 1 1 1 1 Deterrol 494170 1 411141 260571 258379 422896 1 1 1 1 1 1 1 1 444415 414928 520750 1 1 1 369655 531968 493046 960874 1039704 541761 391812 267522 555774 325170 1055881 1203710 1165691 1 1 1 DG(12:0/12:0/0:0)[iso2] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34427 68717 55663 81421 73930 30160 55510 45630 65702 14931 1 1 1 1 1 1 DG(15:1(9Z)/18:1(9Z)/0:0)[iso2] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 572518 1227575 1663611 1090579 338436 341865 947863 313670 150396 848355 1 1 1 1 1 1 DG(19:1(9Z)/19:0/0:0)[iso2] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 404889 378602 247227 78571 264832 115922 235195 20216 454747 82755 1 1 1 1 1 1 DG(19:1(9Z)/21:0/0:0)[iso2] 1 995394 1 1 1 1 1034920 986426 523421 967370 953225 855253 784272 880626 1 1 1 966602 954469 902903 332873 749771 704182 902527 743550 757195 685728 704290 740680 897544 1 1 1 1 1 1 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1114277 748878 1153168 905758 545946 953240 860920 783681 1001753 1017018 1 1 1 1 1 1 Dibenzothiophene 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 921817 57563 1548955 2275816 361815 1238821 690114 1309602 2314755 1575539 1 1 1 1 1 1 Diclofop 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1815968 587551 6403223 1001510 1180991 1039215 1557717 1267772 700323 558728 1 1 1 1 1 1 Diethyl phenyl phosphate 1 1 1 1 1 1 1 1 1 1 1.25E+07 1 1.15E+07 9144827 1 1 1 1 1 1 1.17E+07 3569910 1.09E+07 7472792 8691706 1.08E+07 5453074 2.82E+07 1.49E+07 4937644 1 1 1 1 1 1 Diethylstilbestryl disulfate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 115859 65662 266945 201518 29619 14190 80510 82773 135795 102926 1 1 1 1 1 1 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 153629 38202 76658 72046 228278 198954 186468 110208 81135 142271 1 1 1 1 1 1 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one 833641 691060 806543 849107 1 769779 565835 777819 804424 635596 561905 1 710120 597116 1 1 1 1 1 1 241646 205450 85658 45288 177661 186539 538770 90362 487557 364586 600796 652677 655685 1 1 1 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine 131661 1 362983 74626 169473 270851 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22325 1 98622 1 135476 143206 1 54607 1 1 1 1 1 1 Dihydrocodeine-6-glucuronide 2964302 2806274 3405520 3496985 2570905 2544779 2592767 3194447 2893682 2816315 2220296 2559181 1 2502908 1 1 1 2746184 1911091 2373899 2284122 944614 608676 1658161 1401582 2247884 2211149 960037 2149831 2150868 3329143 2814884 3072404 1 1 1 Dihydroisolysergic acid II 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 948787 634219 1836942 948494 375794 1463220 176983 747814 1676032 1966055 1 1 1 1 1 1 Dihydroneopterin phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 116765 819337 94970 1373475 1311929 1395623 218458 889258 1420331 679339 1 1 1 1168595 598393 1369634 Dihydrowyerol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1775820 992039 326498 743205 798130 1088939 649721 639000 146461 1009624 1 1 1 1 1 1 Dihydroxymelphalan 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 374953 461823 1 1 1 141419 264638 1 1 207990 162441 52205 1 55463 93857 1 1 1 1 220955 285378 Diisobutyl phthalate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 740512 1473661 486557 218776 1334864 526232 979444 463113 718348 237188 1 1 1 1 1 1 Diltiazem 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 933046 2106874 462030 2484101 3109923 3807273 4464135 1927606 364366 1893502 1 1 1 1 1 1 Dimoracin Esi+4.48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 586229 39857 14735 107985 264051 102000 98833 119103 326770 706348 1 1 1 1 1 1 Dimoracin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 589232 64660 31363 107985 285498 102962 98196 118501 364562 706348 1 1 1 1 1 1 Dinitrosopentamethylenetetramine 1 1 1 1 1 1 1 1 1 1 1 1.55E+07 1 1 1 1 1 2.32E+07 2.48E+07 1 1.71E+07 1024254 1738963 2.52E+07 1.46E+07 1.99E+07 1.98E+07 4374763 2.39E+07 8714754 1 1 1 1 1 1 Dinoterb 456184 1 150595 691768 154676 777113 1 1 1 1 1 1 1 1 257267 765547 151977 1 1 1 108132 373844 188846 287556 341382 252658 62921 289902 425763 296801 232402 366980 366831 440274 641301 628935 Dioctyl hexanedioate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 163465 67344 148716 58068 201949 81132 26746 95874 85025 175879 1 1 1 1 1 1 Diosgenin 3-[glucosyl-(1-4)-[glucopyranosyl-(1-6)]-glucopyranosyl-(1-4)-rhamnosyl-(1-4)-[rhamnosyl-(1-2)]-glucoside] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 72789 93163 52393 85977 40917 80625 84689 87998 95297 60862 1 1 1 1 1 1 DL-Cycloserine 1 9.49E+07 1 1 1 1 1.01E+08 5.34E+07 8.85E+07 7.87E+07 1.10E+08 1 6.48E+07 9.25E+07 9.91E+07 6.81E+07 5.80E+07 1 1 1 8.33E+07 1 7.32E+07 5.14E+07 4.77E+07 1.07E+08 3.61E+07 2.04E+07 5467167 4.64E+07 1 1 1 1.03E+08 1.06E+08 1.03E+08 Docosanamide Esi+21.941946 1 1 1 1 1 1 1 1 1 1 1 116221 1 1 86220 38332 62848 59847 49346 25841 43102 31516 51721 62468 47511 23959 30726 65056 34408 33371 42487 52232 63220 1 1 1 Dodecanoylcarnitine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1688548 1244707 998831 1 1 1 823326 1 391464 662072 1099089 910183 763304 985290 737053 502217 1442959 1813641 1386587 1 1 1 Dodecylguanidine 1 1 1 1 1 1 1 1 1 1 2.70E+07 1 1743677 2.82E+07 1 1 1 1 1 1 5.66E+07 5.35E+07 2.08E+07 7.04E+07 2.91E+07 5.26E+07 6.29E+07 7.01E+07 7.12E+07 1.22E+07 8.16E+07 8.61E+07 8.01E+07 1 1 1 Donepezil 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 693031 527448 204432 877695 2469513 467968 1842393 600067 187344 767724 1 1 1 1 1 1 D-Pantetheine 4'-phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 121859 113320 214124 150359 152741 185843 219713 78459 297679 99088 1 1 1 1 1 1 dTDP-3,4-dioxo-2,6-dideoxy-L-glucose 1 455545 1 1 1 1 1 462902 348902 423497 1 1 1 1 1 465491 500571 1 1 1 432528 449600 354367 432940 337141 160592 388625 299407 430027 207141 1 1 1 1 1 1 dTDP-5-dimethyl-L-lyxose 108805 1 110419 1 91946 103587 1 1 1 1 1 1 1 1 1 1 1 1 1 1 90056 77166 1 97856 40704 64322 57443 41215 96340 31910 112983 92198 112646 1 1 1 dXTP 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 702262 266280 764050 411587 519726 536741 556642 540895 304178 316425 1 1 1 1 1 1 E-64 400092 1 307254 473160 317028 434598 1 1 1 1 1 1 1 1 1 1 1 1 1 1 380665 74348 16043 286999 143467 139298 121645 114680 31487 171895 1 1 1 1 1 1 ecdysone palmitate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 234774 668644 269232 218070 702440 800008 253354 361926 320338 253567 1 1 1 263324 309460 355682 Endomorphin-1 275633 345703 327064 249265 268562 252989 277205 283469 302356 277775 1 1 1 1 1 1 1 1 1 1 284718 210860 100366 74384 139668 162871 237384 138347 41926 145222 283417 267579 275397 1 1 1 Enkephalin L 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 362757 1785904 857282 1181944 1393337 2129378 1249624 755280 1252183 184841 1 1 1 1 1 1 Enoximone sulfone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2532782 578855 2077177 300622 1 1 797658 389794 1191036 648855 1 1 1 3544014 1453232 1024314 Ephedrannin A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 65399 66217 55676 115549 57297 98893 101623 85162 100787 76813 1 1 1 1 1 1 Epithienamycin F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 453563 697680 666482 459853 406199 1066238 808814 852541 457217 930764 1 1 1 1 1 1 Epivoacorine 1 1 1 1 1 1 1 1 1 1 1 1 104590 85516 1 1 1 1 1 1 61953 34669 41471 98560 68237 73136 55795 36413 80597 37573 1 1 1 1 1 1 Ergosine 1 1245084 1 1 1 1 1228635 1191280 801645 1261110 1 1 1 1 1002104 1231153 1106123 1 1 1 417084 771418 193012 1081352 1040358 827472 595196 71479 746693 978195 1225595 1258335 1179224 1 1 1 Eriocarpin 1 384727 1 1 1 1 357458 310315 366750 306822 475562 1 372768 265466 1 1 1 1 1 1 305368 225517 332913 227150 241720 187769 176553 227387 182113 79709 1 1 1 1 1 1 Eriojaposide B Esi+7.1006417 1 4961290 1 1 1 1 5200819 5133965 4189900 4838892 1 1 1 1 1 1 1 1 1 1 1945967 2172898 512102 3558551 2631850 2326065 2139441 1 1756236 1909879 1 1 1 1 1 1 Ethambutol 1 1 1 1 1 1 1 1 1 1 1 7526174 1 1 7774064 3419201 8728680 5757071 3973470 9060079 1918316 758297 1393141 4436433 800943 4310947 1687815 4432890 3087427 4642020 1 1 1 1 1 1 Ethion 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29140 696399 160814 67772 153956 70274 66205 155146 1233781 50200 1 1 1 1 1 1 Ethyl 2-phenyl-3-furancarboxylate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1192581 1014129 1 1 1 1 533855 282395 657298 752474 216631 613915 170187 259721 847895 760872 1 1 1 1 1 1 Ethyl 4-phenylbutanoate 979538 1 824095 827969 756723 1415391 1 1 1 1 1 1 1 1 738880 691517 757973 1 1 1 512559 169405 292358 162393 410589 246122 218971 86211 273637 382400 1151296 1182339 1214724 1 1 1 Ethyl hydrogen fumarate 1 1 1 1 1 1 1 1 1 1 2614379 2703147 1992550 2656469 2621229 2123339 2135442 1850660 2588910 2872630 2322584 1 1398413 2282948 798005 2472104 1062751 1 3037382 1 1 1 1 1 1 1 Euchretin C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34308 76056 32244 302071 126002 270625 156899 24981 35203 35858 1 1 1 1 1 1 Eugenin 2122293 1727173 1153053 1702780 3560124 1638251 1688402 2195491 4017431 832415 1 1 1 1 1 1 1 3530764 2696478 2985770 1142478 1280666 1 3672686 1792652 737038 1153356 2224348 833808 1495740 2069286 2459201 2512272 1 1 1 Eupolauridine 2.22E+08 9.59E+07 2.28E+08 1.78E+08 2.78E+08 2.29E+08 2.33E+08 1.33E+08 1.75E+08 3.32E+07 1.58E+08 1 1.67E+08 1.78E+08 1.62E+08 8.11E+07 1.28E+08 1 1 1 1.59E+08 8.82E+07 7534966 1.26E+07 6.47E+07 1.17E+08 6.17E+07 3742657 7720458 1 1.73E+08 1.02E+08 1.35E+08 5.21E+07 1 1.14E+08 Fistuloside C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 346569 479550 1 1 1 1 429165 89506 1 493579 276877 85607 56341 170654 26506 68545 1 1 1 1 1 1 Flavanone 7-O-[alpha-L-rhamnosyl-(1-2)-beta-D-glucoside] 398490 365312 172388 385068 359942 415135 401252 396395 269021 364348 1 1 1 1 373013 329523 351541 1 1 1 202998 108225 310895 286558 207482 318567 215123 134736 341337 245372 273377 384968 425049 1 1 1 Flonicamid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 769021 675480 432540 1 1 1 146366 206843 257694 294148 126320 501221 300576 62564 107613 142391 1 1 1 1 1 1 Fludarabine phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 81870 33032 768540 274561 96669 506111 443572 450035 823841 407499 1 1 1 1 1 1 Fluocinolone 837221 1 128896 281975 545212 175411 1 1 1 1 1 1 1 1 1 1 1 1 1 1 258446 900407 64222 243782 689040 415757 1 69305 229498 288354 1 1 1 1 1 1 Fluperlapine Esi+7.9648457 1 1 1 1 1 1 1 1 1 1 1 1 1 1 655108 534530 503058 1 1 1 102113 108056 140250 326447 719379 660619 329291 135811 153557 630462 1 1 1 1 1 1 Foeniculoside VII 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 166843 44686 53008 74544 53750 49081 120519 22825 37706 68656 1 1 1 1 1 1 Formononetin 7-O-rutinoside 452771 396512 421764 457764 408521 419362 366682 409349 302213 414566 341999 1 392768 364085 302594 360365 466675 1 1 1 188979 216466 75652 124837 306836 176214 257353 279051 234974 262496 491223 349801 378582 1 1 1 Fosaprepitant 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 461431 43344 382397 88939 218172 283760 81878 499651 375752 14216 1 1 1 1 1 1 Fosinopril 1 1124457 1 1 1 1 1193330 1006097 1077513 1001157 1382368 1 1067973 807483 1 1 1 1 1 1 964411 895099 1042440 784635 828701 643459 578068 820938 615835 399467 1 1 1 1190825 1106551 747468 Frovatriptan 6385547 1 6672646 6067109 1 6252823 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4043835 222782 420060 4229912 1355400 332986 890592 3534588 824589 262158 1 1 1 1 1 1 Furaneol 4-(6-malonylglucoside) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 275049 127229 260324 82406 174457 148487 213915 95046 158834 151195 1 1 1 1 1 1 Furo[3,4-b]pyridine-3-carboxylic acid, 5,7-dihydro-2-methyl-4-(2-nitrophenyl)-5-oxo-, methyl ester 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 301317 44482 34102 249564 216247 108962 37387 67195 243078 282313 1 1 1 1 1 1 Gadoversetamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28802 91302 323392 361175 180309 102510 179587 100109 102301 103656 266160 293839 285771 1 1 1 Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1079106 684437 404682 304625 861316 2318576 432286 662242 868206 1053273 1 1 1 1 1 1 Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1527300 1246380 501097 1128051 2828053 2300634 457636 9547606 1799849 1654932 1 1 1 1 1 1 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1392711 836156 642596 737044 975678 1903104 433154 278631 255358 164141 1 1 1 1 1 1 Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) 394611 428020 143690 331097 345076 375731 444022 398038 343247 276143 398202 331324 371104 361334 410487 357175 303328 217249 370940 332789 412470 326509 362011 328214 322230 351316 301856 250698 343426 326087 368581 375877 389434 378560 361221 358516 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3062911 1072759 1434805 893816 2425559 5432433 809483 941555 1801046 1929938 1 1 1 1 1 1 Gallopamil 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 128081 254995 250492 349279 331809 576746 219441 80735 53078 69616 1 1 1 1 1 1 Gambogic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 314702 661935 347291 1295356 822130 331130 884352 1548807 2629796 2050245 1 1 1 1 1 1 gamma-carboxyglutamic acid 1305452 796142 2183357 1452005 1256046 1484501 1640708 927278 1128120 2251166 1252943 988669 976272 680818 754581 1481566 1347285 758702 977734 1410434 1621265 417757 271980 833838 94332 1175391 818811 490168 1161479 894263 1435081 1096181 1400311 1 1 1 Gamma-glutamyl-Cysteine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 69315 924751 95505 187472 497871 249734 1 290371 80833 32440 927984 216085 243651 1 1 1 Gamma-glutamyl-Glutamate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 311210 300157 428381 1 1 1 174721 229328 98541 97737 404528 75496 44548 158939 53830 23506 488430 475325 345464 622569 557628 457220 Gamma-glutamyl-Lysine 1 1 1 1 1 1 1 1 1 1 497148 1 428453 278781 1 1 1 1 1 1 320242 1 1 126050 414691 478748 1 88501 502902 1320443 1 1 1 1 1 1 Gamma-glutamyl-Valine 7606128 1 1.50E+07 8192179 1.74E+07 1.17E+07 1 1 1 1 1 1 1 1 2.27E+07 2.05E+07 9655138 1 1 1 8853357 3748156 398116 2.06E+07 1.10E+07 7291409 1032695 2909633 8145880 8762224 1 1 1 2.12E+07 1.93E+07 1.93E+07 Gamma-glutamyl-Valine Esi+4.473241 9519036 1 1.61E+07 1.35E+07 1.81E+07 1.24E+07 1 1 1 1 1 1 1 1 2.38E+07 2.12E+07 1.41E+07 1.19E+07 2.22E+07 2.12E+07 2.21E+07 5828569 2028157 1.52E+07 3.08E+07 7297028 1.01E+07 2912522 7860194 8471840 2.05E+07 2.39E+07 2.25E+07 1 1 1 Gancaonin X 1 1 1 1 1 1 1 1 1 1 914714 1 743662 368519 1 1 1 1 1 1 520558 276038 732538 909190 485785 774344 473921 492934 795711 700077 1 1 1 1 1 1 Ganglioside GD3 (d18:1/25:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 163449 1339325 895859 1288884 1478735 686418 387956 229308 361485 196160 1 1 1 1 1 1 Genistein 7-O-glucuronide 951538 1 937112 702824 1827856 936746 1 1 1 1 1293497 1 1119149 1104979 1 1 1 1 1 1 998027 565020 516614 519897 1 921374 1 682753 109692 63868 1 1 1 1 1 1 Gentianadine 1 1.06E+07 1 1 1 1 1.64E+07 1.03E+07 1.71E+07 1.87E+07 2.26E+07 2.13E+07 1.96E+07 1.59E+07 1.86E+07 2.38E+07 1.96E+07 1.92E+07 2.30E+07 2.73E+07 1.89E+07 5003992 7327125 1.04E+07 1.31E+07 2.30E+07 9121736 2.01E+07 2.21E+07 2.34E+07 265140 4334154 3145804 3874679 3406928 1 Glabrin D 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23158 61266 81518 53058 107466 124331 115669 57539 34011 28460 1 1 1 1 1 1 GlcCer(d16:1/18:0) 1 1 1 1 1 1 1 1 1 1 6486647 2924021 8569051 3110384 1 1 1 2885023 2383565 3273826 7459833 2921383 4731433 3182196 2847462 1327104 3468218 2912858 3465184 783290 1 1 1 1 1 1 GlcCer(d16:2(4E,6E)/20:0(2OH)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 32727 176638 490991 356923 313242 236411 183804 368710 265915 414505 1 1 1 1 1 1 GlcCer(d18:2/20:1) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 133955 124314 170804 143039 147063 121466 183799 93002 148849 106784 1 1 1 1 1 1 Gln Cys Gln 1 1143820 1 1 1 1 805267 1673329 968453 1916647 893632 1 599290 996799 1 1 1 1 1 1 417598 366836 459732 982475 626173 110600 428988 904222 1391380 759112 1 1 1 1 1 1 Gln Gln Gln 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 83305 54494 49683 146410 94663 69738 236259 175010 89020 109035 1 1 1 1 1 1 Gln Gln Ile 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 200668 879388 1289475 1127850 510677 516502 1433437 977431 1426287 193835 2669756 2393948 2010235 1947976 1609956 1508920 Gln Gln Ile Esi+5.5458946 2340088 1 2184571 1913375 2000763 2177308 1 1 1 1 1 1484023 1 1 1 1 1 1956039 1845735 1677841 955342 834212 1288287 1125357 513480 595638 1428807 334438 1423848 548538 1 1 1 1 1 1 Gln Gln Tyr 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 350319 289032 429274 1036403 833529 171687 87173 142776 510210 911499 1 1 1 1 1 1 Globomycin 917155 845738 987179 866399 862820 928697 771533 808642 853844 1168650 1211594 944426 1134926 1127175 1000823 1030689 1218378 1141697 1121020 1097574 1106335 779661 1132265 1075764 1018593 990434 1041826 1061539 1152363 1052416 456008 940212 1197899 1080426 1078280 980601 Glu Glu Thr 227478 1 252283 183381 129106 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 137736 46699 62968 81274 160497 214577 124806 149365 38379 214236 1 1 1 1 1 1 Glu His Ile 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 94294 95045 268064 64101 52600 208638 63471 95463 207704 59857 1 1 1 1 1 1 Glu His Trp 971860 1187775 1355152 1476391 1270832 1047463 1408964 1387580 1243594 1374839 1065701 801940 1245625 1156496 1136373 1217979 1056392 1137011 774922 1072128 415228 451440 538004 777790 906776 378138 284303 871307 366607 561617 1480861 1277495 1260712 1 1 1 Gluconapoleiferin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 210267 78919 531246 277683 418883 93432 337844 301274 151506 86746 439895 627477 655592 1 1 1 Glucoscilliroside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 109457 90693 130118 53399 62302 30627 39736 48684 41279 116653 1 1 1 1 1 1 Glucosylceramide (d18:1/16:0) 7929847 1 8481406 3380472 3501882 4024065 1 1 1 1 7220006 3029499 8553200 3962943 5189498 3578011 3554821 3744083 2705810 3800089 7162071 3417890 8536625 3707099 3391381 2802229 4129576 3632691 3912369 2331503 4989369 4770738 5119383 4942474 4994595 4962594 Glu-Val Esi+1.697 1 1 1 1 1 1 1 1 1 1 1613417 1 689652 967220 1 1 1 1 1 1 963632 410101 734929 468200 671627 1202019 376779 843308 731836 1 1 1 1 1653274 1238807 859536 Glu-Val Esi+1.6894708 1 1 1 1 1 1 1 1 1 1 1 1299749 1 1 1 1 1 1895664 1 1697390 2396713 446961 551519 446682 653791 1044710 1950227 924959 206349 266765 282452 1026098 1036283 1 1 1 Gly Cys Pro 1 467929 571688 236252 274127 417659 227888 233397 371076 392732 1 1 1 1 1 1 1 1 1 1 284783 1 1 335384 414880 585061 284399 1 364671 499545 403761 405295 426705 1 1 1 Gly Val Pro 298051 1 401840 497754 962379 846496 1 1 1 1 1 1 1 1 1 1 1 1 1 1 197346 148086 144652 184719 40079 126651 117406 124538 198434 63916 1 1 1 1 1 1 Gly-Asn-OH Esi+3.851565 1 1 1 1 1 1 1 1 1 1 1 1529039 1 1 2169876 2026031 2064394 2309532 1829049 2588014 2424698 71977 1494247 531120 343012 2000813 1887743 1409299 1675693 2769309 1901355 2351991 2610492 1879316 1979764 2558244 Gly-Asn-OH Esi+3.884 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2506708 273633 1529047 547517 351713 2065332 1934825 1438299 1773119 2713952 1 1 1 1 1 1 Gly-Asn-OH 1691881 775743 2169502 2054329 1834829 2103456 2080751 850304 1024859 1 1 1 1 1 1 1 1 1 1 1 2470190 71907 1500504 535649 344667 1974767 1866685 1416851 1750894 2666144 1947907 2133174 2474060 1 1 1 Glycerol tribenzoate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 179790 23691 650297 51219 59039 66557 66098 91191 37277 52073 1 1 1 1 1 1 Glycerol triundecanoate Esi+20.923616 1 1 1 1 1 1 1 1 1 1 1145304 1 1273598 612723 1 1 1 1 1 1 899554 1136662 1101675 1163690 1090430 1314951 741747 1030748 1130132 731361 1 1 1 1 1 1 Glycerol triundecanoate Esi+11.668 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 373759 691357 223815 290127 120158 76802 170882 234312 511916 74853 1 1 1 1 1 1 Glycerol triundecanoate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1055628 849987 1451868 418513 685215 921501 679970 1020390 1243515 553974 1 1 1 1 1 1 Glycogen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 39602 56116 45969 100112 70411 129538 85298 50822 17620 91284 1 1 1 1 1 1 Gly-Gly-OH 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 342420 1 383442 420789 943280 785091 36848 103848 208413 374010 412616 1 404801 310258 351931 373435 Gly-Met-OH 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 41341 62857 28012 57043 50045 113949 70883 70319 128664 103744 1 1 1 1 1 1 Gnididin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285407 144885 214420 57233 275086 73179 38170 181084 73415 83146 1 1 1 1 1 1 Gniditrin Esi+8.391802 1 977050 1 1 1 1 971016 881770 1164772 883894 1 912261 1 1 982456 730155 944952 931931 941079 733161 422330 768767 44031 903354 833055 483616 126876 775977 427435 75191 1 1 1 881935 1 853220 Gniditrin Esi+8.392601 1 219065 1 1 1 1 205848 180466 218401 139374 1 1 1 1 215850 159187 181835 1 1 1 74236 149645 1 136235 153184 75061 42711 133691 90545 58975 178944 157321 148582 1 1 1 Gniditrin 1 1109705 1 1 1 1 1241664 1053354 1264081 1025131 1 936077 1 1 1 1 1 1038309 989286 854371 745888 804064 184550 1007314 910499 580803 306910 885401 616672 543405 1345006 1140094 928885 1053503 757494 990118 Goshonoside F5 1 1 1 1 1 1 1 1 1 1 246847 1 333833 262085 296880 286261 282615 1 1 1 205266 280803 322026 308566 266354 156831 1 1 200649 266779 1 1 1 270431 225107 303587 Goshonoside F6 Esi+10.003999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 260849 194331 114521 222782 151157 97348 183610 143411 184385 170385 1 1 1 1 1 1 Granisetron 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 455952 406265 658829 779476 169914 609264 737343 194278 505838 337509 828020 911529 970520 887860 794883 485610 GYKI 52895 7345852 677422 468831 998728 1105969 740695 3000414 515265 368595 417561 1 1 1 1 239326 813982 1339015 1 1 1 1019331 657026 697173 299431 486700 190855 156721 208115 203655 239448 851447 650744 955522 599993 851589 960849 Herbacetin 7-(6''-quinoylglucoside) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 301410 464760 156427 210509 270679 485705 264179 359806 420046 455118 1 1 1 1 1 1 Herbacetin 8,4'-dixyloside 1 279655 1 1 1 1 567391 239849 371028 367725 1 316160 1 1 360352 257225 335929 363686 313415 197101 360721 193825 436751 304831 91050 283096 177025 53130 287795 215478 326831 388406 389519 1 1 1 Herculin Esi+8.158999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 197032 954179 377613 420979 219002 473494 289471 54431 211982 216593 1 1 1 1 1 1 Herculin 1296814 693393 1458490 1059767 2932862 1259283 2803526 1338087 1423475 1304478 1 1944533 1 1 1292890 2247486 1263087 2677479 1949609 1175866 423564 966927 482399 922591 1073252 294679 129131 886298 400150 152922 1425523 1419524 1076448 2009707 2063300 1210493 Herculin Esi+8.03475 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 83768 1 50531 144440 418446 638254 142816 157578 244783 319888 1 1 1 428967 284329 1 Herculin 9.157333 1 1 1 1 1 1 385624 316835 245062 215066 1 1 1 1 1 1 1 1 1 1 204102 117481 53089 294017 156204 54270 52318 158701 97524 128427 1 1 1 1 1 1 Hexadecyl ferulate 654126 942458 652564 614658 738209 701976 642016 893554 825222 903105 992538 815021 995051 952078 831121 976217 897237 817780 774276 754816 808984 804236 829140 827813 705766 797476 964568 805755 880948 844123 469997 516846 586926 800724 923097 835236 Hibiscitrin Esi+5.9015 1 1 1 1 1 1 1 1 1 1 1 1 1 1 329098 416331 463306 1 1 1 250060 242746 1 503088 420348 527297 321980 91016 18323 178715 1 1 1 1 1 1 His Ile Gln 1 1 1 1 1 1 1 1 1 1 1 1 1 1 307058 1 665163 1 1 1 156020 328806 78556 216425 488893 304811 293586 242389 217272 213191 631673 430381 661776 1 1 1 Hordatine A glucoside 1 1 1 1 1 1 1 1 1 1 208491 1 181261 154648 1 1 1 1 1 1 144769 141586 51466 139528 145932 25044 47059 1 138783 167651 1 1 1 1 1 1 Hordatine B Esi+16.057001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 73945 374217 95820 377855 61531 128606 114229 148077 116730 32218 1 1 1 1 1 1 Hordatine B 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1001423 944770 488344 439572 1721296 2396529 1803589 966417 518642 4162496 1 1 1 1 1 1 Hovenidulcigenin A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 425597 607469 591357 360387 752414 322883 593390 249247 305005 646818 1 1 1 1 1 1 Hydrazinopthalazinone 2292740 6095453 2354001 1679931 2597061 4205813 4819384 2283071 3630703 4807376 1 2467718 1 1 2548523 1922553 1968475 1710050 1843804 2602648 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Hydroxydoxepin M1-glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 65377 111593 1 1 1 10523 87195 141069 28262 221523 113872 136201 149282 1 1 1 ibopamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1379869 169826 126825 282028 223532 157148 80106 308077 292567 61027 1 1 1 1 1 1 Icilin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 374568 79319 118093 151955 116263 87097 96402 113577 224778 295069 1 1 1 1 1 1 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 142090 173687 790525 58011 41973 135775 178393 141422 168243 61562 1 1 1 1 1 1 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) Esi+10.303719 1143030 1 1047242 1074025 1060378 1258139 1 1 1 1 1 1310279 1 1 1209329 1451336 751963 1 1332976 1338540 441664 355192 422140 762625 320585 762820 905662 698947 889837 510022 1607799 1368893 944570 1 1 1 Ikarisoside F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 85162 105805 96001 221760 148452 280992 177684 90794 79799 153969 1 1 1 1 1 1 Ile Arg Gln Esi+0.982 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 124272 80384 261510 85375 196948 38922 242528 206534 31906 143134 1 1 1 1 1 1 Ile Arg Gln 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 100296 114524 567872 76600 328932 226230 257785 254192 342962 253906 1 1 1 1 1 1 Ile Cys His 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 200182 13319 265891 53272 71144 120978 82070 88990 144997 173593 93294 1 103348 1 1 1 Ile Gln 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2243049 146322 332473 492107 561727 1 637441 5114866 654006 247200 1 1 1 1.62E+07 2.06E+07 1.58E+07 Ile Gln Cys 586869 545939 523943 796797 591501 766537 556606 679216 656403 616000 1 1 1 1 521307 580075 386846 1 1 1 484596 101367 1 403935 197945 198750 188405 174956 43715 254843 1 1 1 421192 418819 336937 Ile Val Gly Esi+0.85999995 1 1 1 1 1 1 1 1 1 1 1 2995597 1 1 1 1 1 1049059 1466279 2019754 664578 1933962 575500 1178402 862355 169253 75671 1735241 1481299 137589 1 1 1 1 1 1 Ile Val Gly Esi+7.5703855 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 535332 124005 163730 173709 834845 811710 367996 413914 218285 539264 986466 803900 751650 1 1 1 Ile Val Gly 638090 1 709617 967372 1116014 663463 1 1 1 1 1 1 1 1 1326667 2719516 1125916 1 1 1 601097 2123119 455908 790361 675212 1089368 405102 1226469 883400 1144247 1 1 1 1 1 1 Imide 1565868 791028 1511173 1199537 512736 1538918 1849428 1181253 1521503 1 1 1 1 1 1 1 1 1 1 1 1146971 694238 188321 169694 344199 842427 488609 78038 1212951 465728 1 1 1 1 1 1 Isoamericanol A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 671827 59450 276495 140618 158336 237026 69991 195546 61555 116860 1 1 1 1 1 1 Isobutyrylmallotochromene 1561811 1270469 1913692 2019841 1913270 1697638 1557400 1470702 1484974 1534156 1200215 857723 1358109 1189193 1538876 1528958 1491184 1374019 1 1186746 512437 1 478681 974882 1096599 434429 326988 979499 555716 671429 1568823 1509669 1283876 1 1 1 Isomigrastatin 3332743 2292813 3322000 3278785 3055251 3061346 2179312 2419546 1920648 2225817 2458581 1985560 1 2947796 1781265 2136459 2077129 2065334 1401929 1760116 1780881 1291494 1012746 1582713 1378606 1581228 1603884 1 1643651 1571003 2602432 2362681 2346794 1 1 1 Isopenicillin N 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 760452 232113 51804 757315 331332 469631 370731 409723 86884 624439 1235794 931697 1286096 1 1 1 Isopeonidin 3-glucoside 1 372081 1 1 1 1 328511 363903 1 322869 1 1 1 1 1 1 1 1 1 1 177155 145591 71112 314930 231132 217809 153384 235221 282667 280186 1 1 1 1 1 1 Isosalsolidine 864723 1 1147544 605752 477286 670986 1 1 1 1 1 1 1 1 717679 637729 646583 1 1 1 687729 218536 56076 459648 823082 237197 193957 169099 509793 247864 626021 559586 630064 1 1 1 Isothipendyl 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 197089 129696 49183 73365 149434 82527 51373 104455 121144 164510 1 1 1 1 1 1 Jamaicamide C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 160185 151988 63760 279930 156990 121268 307607 146400 172427 39877 1 1 1 1 1 1 Jasplakinolide 693080 1 629362 487216 456126 529231 1 1 1 1 1 1 1 1 574400 490509 423346 1 1 1 196362 459376 170351 237978 403853 340055 225239 427790 361041 233070 1 1 1 1 1 1 Kaempferol 3-(3''-acetyl-6''-p-coumaroylglucoside) 678173 596325 788316 666691 1006499 523659 908566 612785 557577 563878 974507 1723062 1473201 628050 697176 885858 1080441 767081 885504 1020999 620021 1012462 404609 481341 609290 1123632 552429 775372 1011017 1014105 1013138 1044145 970752 820695 954655 1045926 Kanamycin A 3'-phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 583445 356441 668711 377798 315694 385859 365233 321469 378905 275142 1 1 1 1 1 1 Kanzonol K 6722585 1 1 6558381 5087077 5372706 1 1 1 1 1 3494803 1 1 1 5342259 4003810 2911754 2528149 3453128 4919664 1404005 1813540 1236210 2934265 3080401 2407059 260022 1828574 1422527 7378129 5760632 5495042 1 1 1 Kinetin-9-N-glucoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 467996 420743 1453477 1045408 179976 902918 724887 1004055 1570329 857389 1 1 1 1263812 1555942 1175697 Koryoginsenoside R1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3199028 2221405 3184710 2512132 2683798 597060 1608979 793030 665818 2632240 1 1 1 1 1 1 Kurilensoside G 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4907117 217156 3086426 1058215 1948280 3242562 7512408 1.42E+07 7129584 7317240 1 1 1 1 1 1 Kuwanon R 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 102927 51820 133939 99913 54324 67824 65356 44739 219353 43626 1 1 1 1 1 1 Kuwanon R Esi+8.39237 1 295274 1 1 1 1 301657 258829 333194 264702 1 264384 1 1 268298 202985 294935 260633 246189 223954 142818 220573 1 277377 240040 136586 63663 225709 143866 103798 306873 281580 264520 260763 1 210590 L-365260 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34074 80310 88620 125143 53068 81029 90085 1 90504 89330 164539 135226 140330 1 1 1 Lancerin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 281453 294362 133532 294175 283259 183096 130870 237156 285498 254997 1 1 1 1 1 1 Lappaol C Esi+6.988 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 44872 550303 184168 779455 35349 69005 57628 29437 378896 509130 1 1 1 1 1 1 Lappaol C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 212922 548180 183165 772128 730857 570155 572103 27440 376830 500705 1 1 1 1 1 1 L-Arginine phosphate 7713080 1 3303381 9127321 3271334 5388518 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4825732 433316 4116210 1027556 472824 1076228 642284 1161371 798508 366339 2390369 4052394 3543206 1 1 1 Latanoprost (free acid)-d4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 310433 113681 2889326 600500 499585 343454 235342 82727 125457 119684 1 1 1 1 1 1 Leflunomide 130121 1 146677 145566 96293 133885 1 1 1 1 130475 1 93928 133281 1 1 1 1 1 1 55689 69071 72272 78105 113871 98137 137847 109154 77249 65970 111629 119879 161448 1 1 1 Leonuridine Esi+5.2288094 5961460 1 5222170 5537895 5159923 5228925 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1104575 135795 701946 800767 1502044 3181116 1775337 470384 1871833 3141781 6513638 920750 5727261 3999239 3911962 814646 Leonuridine 6443501 1 5546346 5252780 5281169 5317473 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1104575 156640 701813 2024977 1502044 3181116 1775337 186924 1871833 3140494 7187886 4882164 5721098 1 1 1 Leu Ile Gln 1 1 1 536321 1146251 387593 1 1 1 1 1 1 1 1 1 1 1 1 1 1 65636 118821 1 132653 1 1 50831 141238 1 1 251681 314965 275972 1 1 1 Leucyl-Isoleucine 1 1 1 1 1 1 1 1 1 1 124916 1 1 176502 1 504827 102128 1 1 1 1 157010 130630 1 1 1 1 22212 276493 1 169923 130615 155104 1 1 1 L-gamma-Glutamyl-beta-phenyl-beta-L-alanine 351492 1 260713 326712 278645 317007 1 1 1 1 1 1 1 1 1 1 1 1 1 1 213697 53445 25914 229371 194731 141599 37326 118086 325922 182992 1 1 1 1 1 1 L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 1 1 1 1 1 1 1 1 1 1 2.48E+07 1 3.79E+07 2.53E+07 1 1 1 1 1 1 1 1 1.59E+07 1.25E+07 1 1 2.65E+07 1 1 1 2.81E+07 2.80E+07 1.27E+07 3.17E+07 4.22E+07 3.31E+07 L-Homoserine lactone 1 1 1 1 1 1 1 1 1 1 1 3050259 1 1 1 1 1 3116446 1 1 647883 1 709778 740401 1 890895 387359 1 1 905880 283285 1059122 1 1 1 1 L-Nicotianine 1 1 1 1 1 1 1 1 1 1 1 951279 1 1 1 1 1 575861 472831 354487 1 443532 1 704296 705496 812076 151033 675249 477758 864743 1 1 1 391626 456272 384788 Longistylin C 299805 361543 694519 375146 1 229352 729068 248301 295960 221637 1 1 1 1 548847 250074 1 1 1 1 323318 104391 170834 557005 803938 60605 172805 430654 74174 137325 1 1 1 510666 543782 459902 Loxtidine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52130 89495 115334 80363 216037 290223 181631 54173 326274 174398 1 1 1 1 1 1 Lycoctonine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 116988 57016 54018 329784 344448 243194 242020 168910 129292 141569 1 1 1 1 1 1 Lycodine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 87839 142591 44373 43640 106395 82052 39786 157897 39731 81244 1 1 1 1 1 1 Lymecycline 1669722 1305031 1692145 1098790 1235914 1230150 1528724 1459824 1650955 1417740 1263099 1 1362164 1391698 1414331 1424715 1337448 1 1 1 770996 1114596 951025 1211318 905183 860682 666282 1101984 1023078 728695 1 1 1 1 1 1 Lymecycline Esi+8.240849 1455487 1174916 1574947 1105717 1073054 1242324 1338320 1195499 1472950 1334821 1285973 1 1116969 1231989 1269639 1271767 1161791 1 1 1 630959 874427 534231 940311 476524 559588 280332 949094 859562 585062 1 1 1 1 1 1 Lynestrenol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 735617 335696 556641 527517 705611 228438 563145 376114 283834 643048 1 1 1 1 1 1 Lys Asn Ser Esi+7.340061 1 1 1 1 1 1 1 1 1 1 1 1 1 1 177615 224630 205939 1 1 1 177302 183853 1 206477 181912 213110 193397 1 228232 184995 221509 212092 1 154820 202308 190442 Lys Asn Ser 1 1 1 1 1 1 1 1 1 1 273894 1 192430 87853 1 1 1 1 1 1 167731 1 154342 92933 57074 115633 187031 154059 375164 93384 1 1 1 1 1 1 Lys Leu Arg 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34867 41382 585734 126421 41387 74838 166139 120054 193420 47357 142162 138177 73945 1 1 1 Lys Thr Gln 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 405753 491097 1641102 1837753 4384479 1 1037932 2276613 4651730 984776 8581890 8217601 8364464 1 1 1 Lys Val Trp 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 484851 160635 475282 893140 184493 773147 157483 981348 855437 245359 1 1 1 1 1 1 LysoPC(20:4(8Z,11Z,14Z,17Z)) Esi+13.997999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1.70E+07 1.68E+07 2.52E+07 3.97E+07 1.50E+07 5.24E+07 4.05E+07 1.21E+07 1.37E+07 1.39E+07 1 1 1 1 1 1 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.15E+07 7.87E+07 1.74E+07 2.30E+07 4.22E+07 1.07E+08 2.28E+07 3.27E+07 3.46E+07 6.56E+07 1 1 1 1 1 1 LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 296261 136712 806474 1052943 161935 255319 209963 737262 992966 335162 1 1 1 1 1 1 LysoPE(24:1(15Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 154816 820099 159443 610611 603603 624813 136222 134051 168411 53246 1 1 1 1 1 1 Lysyl-Leucine Esi+5.0880003 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 592749 9927 234452 131644 472430 817130 324542 67485 551214 1140698 1 1 1 1 1 1 Lysyl-Leucine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1108099 1255036 599015 1 1 1 1027520 223625 148140 512988 540342 317855 110858 149341 144618 45285 1 1 1 1 1 1 Lysyl-Leucine Esi+6.833 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 229923 94260 361709 347480 126805 446013 199245 17191 404841 335334 1 1 1 1 1 1 Magnesium protoporphyrin monomethyl ester 1 977090 1 1 1 1 1018932 998852 946584 944838 1 1 1 1 1 1 1 1 1 1 873529 538688 531296 775762 797304 720763 398436 356193 718295 794125 1050174 1106163 914925 1 1 1 Malyngamide L 1 739768 1 1 1 1 227730 725593 750585 256286 315551 354390 475006 550252 1 1 1 342433 475907 175499 58974 245652 42394 388973 317367 140640 196120 111854 97353 81838 257331 527392 538472 1 1 1 Mammea B/AC 1 1 1 1 1 1 1 1 1 1 1 1 1 1 725592 768313 340631 1 1 1 55894 189432 334183 1612921 424775 348628 565154 78754 206233 73238 676696 808664 699697 879734 498397 915677 Mangostanol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 605760 277696 244795 755476 470720 127945 182979 502847 346872 560318 1 1 1 1 1 1 Mangostenol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 536992 242636 245665 688759 503326 137623 183321 451101 320929 590634 1 1 1 1 1 1 Marmesin rutinoside Esi+7.7258463 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 80557 133929 31165 55702 155113 85105 129325 156788 113031 131569 275075 200721 242663 1 1 1 Matsutakeside I 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267186 201964 96525 346108 522190 554315 208686 238296 387024 514458 1 1 1 729337 525806 424742 MDL 74156 glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 509313 198309 128063 438786 393952 510305 532350 206565 466899 428281 1 1 1 1 1 1 Mebrofenin Esi+4.441308 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 113164 24494 62635 266796 334079 125278 113350 123443 89361 145707 1 1 1 295706 242704 244654 Mebrofenin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 645834 154353 507515 143164 53436 388740 325637 373060 507073 698384 1 1 1 1 1 1 Medicagenic acid beta-maltoside 235445 1 236146 230961 225077 264001 1 1 1 1 1 1 1 1 151929 171868 144103 1 1 1 262968 263452 225206 181324 142842 196246 214130 166883 173113 67641 187576 217415 221500 241377 208171 207649 Medicoside I 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9431196 9589753 8924285 1.90E+07 1.10E+07 907155 9648487 212085 363746 178132 1 1 1 1 1 1 Mefenacet 3510957 3736941 3492389 3838630 2641504 3099257 3598668 3821225 3635868 3392618 1 3561955 1 1 3616450 3304208 3502739 2864029 1 3200847 1593519 2053525 481085 3973842 3785196 3188907 3620250 2097125 3564829 1770439 3492582 3615575 3620588 3054078 3351324 3945879 Melamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304109 434136 780699 274332 412513 888644 888560 346916 679190 545227 1 1 1 1 1 1 Met Lys His 1 2034321 1 1 1 1 2111731 2028013 1916454 2184022 1 1 1 1 1624093 2186700 2042782 1 1 1 1838770 693300 955157 611717 1532561 1508131 1393726 283165 952697 909438 2861450 2374128 2153916 2151268 1971147 1775002 Met Trp Met 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 97450 51353 212031 406914 203818 267939 109364 267210 341828 368181 1 1 1 1 1 1 Meta-Tyrosine 1 1 1 1 1 1 1 1 1 1 2335799 4251590 1.67E+07 1.30E+07 1.08E+07 7833899 1.24E+07 9236737 6254840 1.10E+07 4332093 626986 1666705 2017246 6338303 9575839 2176057 1 7757322 1373615 1 1 1 1 1 1 Methandriol dipropionate 1 1 1 1 1 1 1 1 1 1 197987 1 284055 148091 1 1 1 1 1 1 100756 127468 101691 174931 101624 76366 83645 108894 156263 1 1 1 1 1 1 1 Metharbital 1 1 1 1 1 1 1 1 1 1 1 1988698 1 1 1 1 1 993730 918346 1436820 416628 1397629 1 1203075 761473 751250 990404 561060 1 1 1 1 1 1 1 1 Methyl 1-methoxy-1H-indole-3-carboxylate 1 1 1 1 1 1 1 1 1 1 6727859 1 1.16E+07 5773921 1 1 1 1 1 1 1.73E+07 1282115 498835 539830 5299925 541297 2669763 688763 2162634 704833 1 1 1 1 1 1 Methylnitrosourea 1 1 1 1977422 779394 1996791 1 1 1 1 1 1 1137125 1 193248 1 1 1 1 1 834973 783370 608365 1696397 843005 1238873 1103232 1602070 1310747 1499396 1 1 1 1 1 1 Met-Tyr-OH Esi+7.1282134 1 234194 1 1 1 1 253490 223627 163693 245415 1 1 1 1 1 1 1 1 1 1 73648 124923 38051 157207 153261 130853 109520 1 112660 123147 1 1 1 1 1 1 Microcystin YR 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 92781 155176 22442 125612 179263 79907 173406 70641 169373 147217 1 1 1 1 1 1 Mirasan Esi+0.8560001 1 1 1 1 1 1 1 1 1 1 1 7251890 1 1 1 1 1 3672821 4529400 6691877 3445381 1505336 2125906 4375283 3909934 3312518 863995 3506426 3852581 7340418 1 1 1 1 1 1 Mirasan 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3137298 1505749 2125906 4375283 3909934 3312518 876123 3506742 3512066 7340418 1 1 1 1 1 1 Miraxanthin-III 1 1 1 1 1 1 1 1 1 1 1 1 1 1 112642 95912 92070 1 1 1 49803 60363 1 112114 108254 85582 36199 93814 91182 23476 1 1 1 1 1 1 Monobenzone 518922 1 534245 620064 423441 603051 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304344 52254 385110 398824 161571 230723 394556 118360 249198 126132 1 1 1 1 1 1 Moricizine sulfone 346073 129267 1 224389 194160 213669 124994 158363 135269 118850 1 1 1 1 1 1 1 1 1 1 136124 82569 80363 99323 87926 57315 69348 12605 48640 1 161906 172979 153581 1 1 1 m-Trifluoromethylhippuric acid Esi+11.165693 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 122184 151016 261628 77003 143071 85719 301264 87525 120797 147300 344347 312563 367321 1 1 1 m-Trifluoromethylhippuric acid 1 238423 1 1 1 1 896360 360709 1 859323 1 1 1 1 1 1 1 1 1 1 121002 151016 358971 437012 168920 518160 301264 460043 339493 147300 1 1 1 1 1 1 Muricatacin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 90986 127093 25750 425681 216325 311778 146470 252964 323551 102162 1 1 1 1 1 1 Musabalbisiane C 1 2110986 1 1 1 1 1923343 1809878 1974103 1581013 2577268 1 1891341 1471042 2100873 2048399 1538706 1 1 1 1821889 1293003 1831795 1259621 1404643 1124464 1053865 1342672 1378579 409197 1 1 1 2139657 2039809 1470431 Mycinamicin VII 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2456870 1352547 4467075 6496334 1.26E+07 2531782 4968288 2239980 1818649 7564965 1 1 1 1 1 1 Myxochelin A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 366478 206758 584349 267545 289501 113223 50101 150493 140351 417446 1 1 1 1 1 1 Myxothiazol Z 404307 1 338354 344901 316164 334500 1 1 1 1 1 1 1 1 345318 338103 362182 1 1 1 227501 88744 1 249756 214290 229957 226921 71650 204932 188033 361589 338489 369603 1 1 1 N-(1-Deoxy-1-fructosyl)isoleucine 1 1 1 1 1 1 1 1 1 1 1451754 1 669130 528770 1 1 1 1 1 1 481081 30147 538975 1 819821 499916 543967 347891 290426 355836 1 1 1 1 1 1 N-(1-Deoxy-1-fructosyl)phenylalanine 1 697169 1 1 1 1 809761 677821 803096 816026 1 1080127 1 1 1 655888 1084528 993300 904193 739466 401219 545788 269562 1051298 676190 967399 130760 968629 586938 880487 1 1 1 1 1 1 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1268625 1231753 811203 1531035 1067821 1315206 1197792 964317 746479 657219 1 1 1 1 1 1 N-(2-hydroxyethyl)henicosanamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 102916 12549 55433 2463577 626703 37626 39847 31821 28697 18713 1 1 1 1 1 1 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392794 242105 213033 384695 430910 280818 302428 267229 316848 98068 1 1 1 1 1 1 N(6)-(Octanoyl)lysine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 192138 132083 39171 26154 45152 1 32721 119879 11975 138885 98682 118282 131141 110070 104932 N(alpha)-t-Butoxycarbonyl-L-leucine 1 1 1 1 1 1 1 1 1 1 1 3878039 1 1 1 1 1 2778290 4081511 1 5418367 2480344 1115565 293676 612701 328702 254865 3559921 165666 4081186 3138658 2529130 4468282 4722591 8471803 8051569 N,N-diisopropyl-3-nitrobenzamide 1 1614466 1 1 1 1 901289 1 445560 1 1 1 1 1 268937 383453 830502 1 1 1 83596 2318789 156625 234814 1011881 456695 1 273254 278812 1 1 1 1 1 1 1 N,N-Diisopropyltryptamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40718 39400 91309 146844 26178 93855 158419 142943 126139 57685 1 1 1 1 1 1 N,O-Didesmethylverapamil 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 117822 43512 110155 34415 234535 117778 558089 29870 326595 506248 1 1 1 1 1 1 N1,N5,N10-Tricoumaroyl spermidine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 191827 432640 676121 976721 649783 1103271 608679 271354 208148 730060 1 1 1 1 1 1 N2-Acetyl-L-aminoadipyl-?-phosphate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4454968 2475250 4978351 1 1 1 1790353 1836693 1 6207442 3838483 2213456 2560361 1153648 1796462 2269232 1 1 1 1691545 1703021 1450277 N3'-Acetylapramycin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1437675 519170 1473447 1861680 372666 282751 1909271 5331148 137315 2103708 1 1 1 1 1 1 N5-Hexanoylspermidine 1 1 1 1 1 1 1 1 1 1 1 827351 1 1 1 1 1 1 1014108 995498 123691 1.05E+07 165481 1294348 1895497 1533298 788547 5158846 4756558 2622510 1 1 1 1 3216241 4750186 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 668201 609319 626177 1 1 1 351267 50634 545975 551354 210961 552838 174250 53366 749557 582775 683082 755720 859337 1 1 1 N-Acetylgalactosaminyl lactose 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 676786 501688 1639734 275409 729377 69204 382020 120278 170926 185777 1 1 1 1 1 1 N-Acetyl-O-demethylpuromycin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 667541 1436599 1837125 1535965 732357 1258127 429609 533465 492158 444074 1 1 1 1 1 1 N-Acetyl-O-demethylpuromycin Esi+23.762783 1 1 1 1 1 1 1 1 1 1 261313 189136 324971 168732 151669 236011 156544 169757 180509 231192 279045 184452 283561 202973 171096 168827 168386 171627 183869 135586 1 1 1 189340 172988 211257 N-Acetylprimaquine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1017140 4687187 867940 526835 866970 1142068 721317 1387238 3287574 874362 1 1 1 1 1 1 Naloxol Esi+5.1059046 914035 1 1994510 894373 895563 70534 1 1 1 1 379030 1 858966 109091 1 1 1 1 1 1 955832 98912 427550 366438 196622 178842 427633 83762 633377 2442991 687480 551216 827638 1 1 1 Naloxol 1 2223488 1 1 1 1 1056376 1098300 708219 1199072 1799371 1 928005 1003090 1 1 1 1 1 1 684498 311827 48647 1028529 965803 1416231 506672 96942 839172 509762 1518342 783769 2275969 1 1 1 Naphazoline 1 1 1 1 1 1 133979 139913 205612 106062 1 1 1 1 1 1 1 169137 127341 177856 1 24220 41951 140936 129941 144732 96310 90336 163239 144839 1 1 1 132712 193869 195940 N-arachidonoyl histidine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 143010 1 2935457 64147 674550 333512 450040 243152 608087 260223 1585341 1524521 1638147 1 1 1 Navenone B 496399 290375 477655 469229 1 532011 375109 214003 404245 326831 410838 1 266267 397654 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 557291 487848 462986 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 394267 144593 290085 542527 681582 318797 190324 132396 176793 307342 1 1 1 1 1 1 N-Desmethylaminopyrine 3718813 1 1 3203519 4441445 4073810 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2169673 2.47E+07 1384922 1.27E+07 2755836 1.05E+07 1873277 8379474 2237476 2411727 1 1 1 1 1 1 N-Didesethylquinagolide glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170261 341000 1196214 306998 274876 35012 299985 45856 124298 250260 1 1 1 1 1 1 N-dodecanoyl-L-Homoserine lactone-3-hydrazone-fluorescein 1 1 1 1 1 1 1 1 1 1 115329 1 176511 137384 1 1 1 1 1 1 46433 84034 37216 117363 113582 49341 60184 143719 66870 105502 150892 141513 152567 1 1 1 Neoarctin B 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40969 50714 18058 72190 17126 20025 52258 151918 140438 136984 1 1 1 1 1 1 Neolinustatin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 73565 58731 179492 136370 111839 101078 203715 65875 42729 132771 1 1 1 1 1 1 Nervonoylacetone 1 1202097 1 1 1 1 663590 808162 959497 569440 1 1 1 1 724889 712251 637737 1 1 1 790829 905391 598634 586868 638921 739738 765784 697333 761388 763120 701611 882470 812975 810866 743306 885284 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1399325 364587 676073 811690 960925 2176837 691458 314021 630572 575927 1 1 1 1 1 1 N-Hexadecanoylpyrrolidine 1 416043 1 1 1 1 888660 530248 339620 206023 240236 1 239446 157902 1 1 1 1 1 1 114549 237892 223523 46519 369408 173643 69643 533969 106952 82220 240456 515696 455515 1 1 1 N-Hydroxyl-tryptamine Esi+0.9645001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3384302 4485093 6054062 2310788 3848241 2255981 5925476 1 1.02E+07 4888108 1 1 1 5960144 1358436 5380652 N-Hydroxy-L-tryptophan 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 86977 128040 171414 261367 37228 659474 303871 209602 463830 728265 1 1 1 628361 905006 449620 Nicotine glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 404280 305764 1126925 625847 82026 1122700 543713 542951 749341 1796437 1 1 1 825992 938033 904098 Nimesulide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304969 326243 374959 249879 393838 619958 1020632 96623 210909 237867 1 1 1 1 1 1 N-Nitrosopyrrolidine 1 1 1 1 1 1 1 1 1 1 594440 564986 480197 1042670 1 1 1 977197 709659 1130468 1542455 734173 1639109 1 1 1 1 1 1 887844 1 1 1 1 1 1 N-Nitrosothiazolidine-4-carboxylic acid 2.32E+07 2.02E+07 2.58E+07 2.92E+07 2.30E+07 3.53E+07 3.87E+07 2.88E+07 1.72E+07 2.38E+07 3.12E+07 1.35E+07 2.55E+07 1.72E+07 2.27E+07 2.10E+07 3.36E+07 2.47E+07 9932381 1.93E+07 4298485 9900230 1393795 2794103 1966419 2641661 2263709 1.94E+07 1741372 4024440 2.92E+07 2.24E+07 2.68E+07 1 1 1 Nonacosanoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 682333 701010 1765923 1537801 1530923 1494709 946921 1006362 551416 582361 1 1 1 1 1 1 Norchelerythrine 380993 444273 365826 298213 426774 412402 311542 349892 389264 268039 1 1 1 1 334395 494451 481896 1 1 1 271457 387242 40938 234290 242867 526235 185230 102237 460128 274737 546801 538767 524470 1 1 1 N-Ornithyl-L-taurine 1 1749285 1 1 1 1 2850809 2157656 2979085 1685657 1 1 1 1 1 1 1 1 1 1 1300791 2345477 870627 1063746 88795 4011665 1097689 5229518 1427799 1253370 1 1 1 1 1 1 N-Ornithyl-L-taurine Esi+1.9869998 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1067917 57500 2482338 1292740 1924568 2258345 2228051 3269697 1135593 1200748 1 1 1 1 1 1 nor-NOHA 1 1 1 1 1 1 1 1 1 1 1 2.07E+07 1 1 1 1 1 9420150 2.26E+07 1.98E+07 8221391 3657530 2.01E+07 6384940 3926818 2.94E+07 9237917 9475490 2.44E+07 2.97E+07 2.14E+07 2.09E+07 8633000 1 1 1 nor-NOHA Esi+0.96038467 1 1 1 1 1 1 1 1 1 1 6035922 1 1.13E+07 9061431 1 1 1 1 1 1 1106861 2156136 1998921 2590026 6222783 2237193 1.13E+07 1076946 1.14E+07 2473052 1 1 1 1 1 1 Norselic acid A 4529087 1243355 3368043 2221422 2084808 2079974 1850871 1816749 1147500 1223150 1 1 1 1 1140575 939781 1572567 1 1 1 664790 133346 673149 561301 292754 385765 133678 350237 465357 788101 5649305 1600569 1349489 1014302 856302 578988 Nostopeptolide A2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2283915 5341920 5718024 5151636 5584385 2.89E+07 1.09E+07 1.06E+07 5450679 3.58E+07 1 1 1 1 1 1 N-palmitoyl serine 312564 1 185831 221933 1 318722 1 1 1 1 1 1 1 1 1 1 1 1 1 1 93552 114221 139457 164141 139305 61619 171355 95355 141959 388990 1 1 1 1 1 1 N-palmitoyl threonine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 145739 88969 102057 32937 119090 102436 70532 129033 51671 134523 1 1 1 1 1 1 N-stearoyl alanine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 524216 26457 386319 50463 475232 32825 61016 174391 132349 549450 1 1 1 1 1 1 N-stearoyl glutamic acid Esi+16.438997 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 66199 13269 132436 17075 63794 153074 94686 36301 42410 74974 1 1 1 1 1 1 N-stearoyl valine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 122691 214513 41913 217632 226167 107252 217673 227177 249484 143387 1 1 1 1 1 1 Oleoyl Ethanolamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 48199 69338 21640 58859 89391 71339 93393 13541 77492 31903 1 1 1 1 1 1 Omphalotin B 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 236508 153187 371188 87451 196031 277254 716302 394381 84052 667740 1 1 1 1 1 1 Ondansetron 1 269098 1 1 1 1 328171 567543 348495 1266523 1 1 1 1 1 1 1 1 1 1 146344 69107 129898 548485 534835 144141 181518 120305 230066 167875 1 1 1 1 1 1 Oryzalic acid B Esi+11.344602 1 1 1 1 1 1 1 1 1 1 1 1 1 1 172369 1 251954 1 1 1 18060 1 63675 271734 168881 128052 154517 119919 1 82908 1 1 1 1 1 1 Oxfendazole 1 1122408 1 1 1 1 673956 1224700 1266214 986741 1 1 1 1 1 1 1 1 1 1 826665 677615 416225 1247569 791995 573105 803667 1063924 1900500 877426 899575 1092990 844228 1 1 1 p,p'-Methoxychlor olefin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 501894 474298 225070 373332 291947 300957 190789 334861 526137 188822 1 1 1 1 1 1 PA(12:0/14:0) 1129698 1 1885231 1356921 1600894 1460817 1 1 1 1 1917863 2209779 1434728 1665263 1 1 1 1512120 2308876 1704872 1415395 1872610 2070300 1934059 1644391 1849649 1637330 1415044 1835394 1900312 1 1 1 1 1 1 PA(17:1(9Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 96820 48736 121556 77147 83299 71326 11098 67194 78945 62765 1 1 1 1 1 1 PA(22:2(13Z,16Z)/22:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 257240 315621 194960 573974 327020 324294 241395 346956 253548 433150 1 1 1 1 517635 528126 PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) 898536 1 839662 688192 605699 821446 1 1 1 1 1 1 1 1 745857 867099 565570 1 1 1 384548 619697 337412 821492 820506 709961 526631 476193 568666 743743 1 1 1 1 1 1 PA(P-16:0/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1 1 1 1 638057 1 1041999 425672 527575 715854 476063 1 1 1 1279046 1 2879172 1346491 746198 788952 751239 787787 818553 1459469 708999 1009411 885139 807705 833630 875787 PA(P-16:0/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 1 1 1 1 1 1 6250753 1 4654897 2106138 1 1 1 1 1 1 5735888 1513726 8513758 7115434 2730960 2335861 3265914 3427430 3087790 4405106 1 1 1 3921680 3909305 4052678 PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) Esi+24.468746 1 1 1 1 1 1 1 1 1 1 960821 1 969162 445610 1 1 1 1 1 1 1076580 347318 1366288 1296522 170509 600990 613717 719632 720721 1582572 1 1 1 649022 665499 603810 PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1080142 343752 1326479 1304658 168228 569769 690126 524446 793563 1185761 1 1 1 1 1 1 Palmitic acid(d3) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 171950 103568 136496 93888 81391 166455 166843 53324 76047 110094 1 1 1 1 1 1 Patientoside A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 168602 32781 68735 18112 26980 59578 62071 34325 64654 80835 1 1 1 1 1 1 Patuletin 3,3'-di-O-sulfate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 123189 112953 20720 98060 86876 119674 146311 1 30719 52943 389101 299336 127487 1 1 1 PC(13:0/0:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2596672 983967 2489773 561531 2198478 3081547 5070166 4156171 3656593 1.07E+07 1 1 1 1 1 1 PC(15:1(9Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 834124 2324067 8205138 2952415 2709263 7066392 1723228 2689723 1898755 1077474 1 1 1 1 1 1 PC(16:0/O-1:0) Esi+15.502001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2291636 594888 978788 2564108 578902 2105466 1466416 4803473 4370573 3111984 1 1 1 1 1 1 PC(16:0/O-1:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1729426 839857 1687812 4197500 851905 984415 2198847 3278150 6036919 4722713 1 1 1 1 1 1 PC(16:1(9Z)/2:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 729362 448307 167317 671020 180986 573781 187997 705856 505271 224275 1 1 1 1 1 1 PC(18:0/18:2(9Z,12Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1261254 1373945 957113 1381582 1374037 1409275 1435493 1383657 1495791 1587133 1 1 1 1 1 1 PC(18:4(6Z,9Z,12Z,15Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.33E+07 6681963 3.91E+07 1.22E+07 5787312 2.43E+07 1.00E+07 3.41E+07 5450475 7512726 1 1 1 1 1 1 PC(19:1(9Z)/17:2(9Z,12Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 986224 784162 743393 1345109 1589386 505832 1221441 1274399 1414580 1062560 1 1 1 1 1 1 PC(2:0/2:0)[U] 253018 1 178370 293236 288532 422259 1 1 1 1 1 1 1 1 1 1 1 1 1 1 83266 44144 1 193900 147279 90558 219911 157201 195517 48857 235079 259672 301528 167262 297560 342342 PC(20:3(8Z,11Z,14Z)/0:0) Esi+14.643999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7823653 4284175 1.11E+07 4474570 1.59E+07 2.67E+07 1.25E+07 8333397 4578245 1.23E+07 1 1 1 1 1 1 PC(22:1(11Z)/12:0) Esi+23.964003 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1847336 1657416 3968801 3060777 2347207 1783096 2085512 2370581 1714244 2257137 1 1 1 1 1 1 PC(22:1(11Z)/12:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1176697 1342438 1148304 1994646 2068602 1486654 1515727 1370835 1307149 1496772 1 1 1 1 1 1 PC(22:1(11Z)/14:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 588568 578114 1409718 519039 741870 693994 358122 398560 480168 58210 1 1 1 1 1 1 PC(22:1(11Z)/16:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 275963 229194 212240 377309 172999 322732 277114 260977 240446 230562 1 1 1 1 1 1 PC(22:1(11Z)/18:0) 1 1448071 1 1 1 1 1368604 1295489 1244368 1341509 1 1 1 1 1 1 1 1 1 1 1359992 732865 1307402 1136836 1087947 1092711 729023 750806 910245 220309 1 1 1 1 1 1 PC(22:1(11Z)/19:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 538233 603008 504012 418345 302204 457935 586994 617978 619431 171596 676237 888702 554134 1 1 1 PC(22:2(13Z,16Z)/12:0) 3322857 1 4245266 4773637 3914622 4488166 1 1 1 1 1 3920412 1 1 4096438 3175658 3880997 3537886 3016056 3516444 2006796 2908626 1464714 2396362 1788831 1825558 2867115 2522818 1863411 2927509 3856315 3426595 3530043 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1190900 4972516 2547866 437812 437022 3034894 2551614 1160955 1660997 668073 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/12:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 518920 374337 366425 274301 433927 421684 347078 348683 453268 122674 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/14:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8299657 8688750 6672927 1.14E+07 1.54E+07 1.40E+07 1.19E+07 1.32E+07 1.16E+07 5605355 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 254721 403340 152870 1112156 339549 1097561 440723 431485 399862 296742 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) Esi+23.957 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295821 614288 825360 597623 591548 926486 648886 929032 604865 871178 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) Esi+23.641003 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 239354 382081 324316 413400 389749 437446 386322 278646 300763 348205 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/16:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2695877 2069519 1192700 2769439 3069613 2870512 2777153 720053 2580244 2096458 1 1 1 1 1 1 PC(22:4(7Z,10Z,13Z,16Z)/16:0) Esi+23.632002 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2329866 1578294 1086498 2519660 3016953 2400496 2416440 2326165 1917344 1627249 1 1 1 1 1 1 PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) 1 1 1 1 1 1 1 1 1 1 1 2.00E+07 1 1 2.96E+07 2.99E+07 1.06E+07 1.99E+07 7154206 2.43E+07 1.94E+07 8556473 1.40E+07 1.75E+07 1.25E+07 1.24E+07 1.80E+07 2.01E+07 1.26E+07 4924843 1.56E+07 2.79E+07 2.93E+07 1 1 1 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) Esi+23.729998 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6981294 8912173 1.53E+07 7464169 9057168 1.06E+07 1.75E+07 2.41E+07 9475146 5653423 1 1 1 1 1 1 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7015265 9049570 1.54E+07 7273700 9713832 1.07E+07 1.78E+07 1.88E+07 9601419 4584109 1 1 1 1 1 1 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) Esi+23.916 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8853942 6653231 1.54E+07 7300517 5953821 6112894 1.77E+07 1.87E+07 6431559 9425579 1 1 1 1 1 1 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5795863 6626977 3820594 5975691 9827332 6051108 1.89E+07 6997614 7498398 2958110 1 1 1 1 1 1 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2594252 2123119 3441447 2292159 1567338 1736522 1384364 4044642 1599487 2919800 1 1 1 1 1 1 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) Esi+23.722 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4092476 1.64E+07 2171204 4742086 4481102 4578446 9931464 9606343 4754937 2892830 1 1 1 1 1 1 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) Esi+23.727001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1.29E+07 9430716 9734954 1.09E+07 1.01E+07 8873746 9957814 1.05E+07 3671813 2378255 1 1 1 1 1 1 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) 7312970 1 7605783 7077046 5037587 6140716 1 1 1 1 1 1.17E+07 1 1 1 1 1 1.68E+07 1.04E+07 1.67E+07 3786711 8300389 2580737 3666879 954889 4786201 7741994 9471467 3159268 5891695 1 1 1 1 1 1 PC(24:0/22:0) 1 1 1 1 1 1 1 1 1 1 1 856698 1 1 1 1 1 605204 648871 818128 826464 767561 647086 617400 613925 623488 678624 675416 670232 409945 1 1 1 1 1 1 PC(7:0/O-8:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1346729 115533 1.45E+07 448792 531115 3211927 812573 5440896 330797 6347651 1 1 1 1 1 1 PC(8:0/5:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6216085 396605 176968 598537 1174433 623699 865047 308708 188500 396286 1 1 1 1 1 1 PC(8:0/7:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.70E+07 2.49E+07 4.10E+07 3.21E+07 5.32E+07 3.91E+07 4.16E+07 2.11E+08 4.05E+07 1.24E+08 1 1 1 1 1 1 PC(9:0/14:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 167250 191314 180310 99559 295102 428224 72649 205495 347332 58390 1 1 1 1 1 1 PC(O-12:0/0:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392051 123871 187967 698158 301392 650371 122805 794235 797448 631259 1 1 1 1 1 1 PC(O-12:0/O-1:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 65761 20851 181723 17302 45950 118279 65580 23614 20156 52668 1 1 1 1 1 1 PC(O-16:0/0:0)[U] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1265175 1.48E+07 9412001 1848511 2245840 5181921 5783349 910612 8585132 2733594 1 1 1 1 1 1 PC(O-16:1(9Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 323954 983142 270770 1187012 515813 355450 813921 1074405 2363086 1467418 1 1 1 1 1 1 PC(O-18:1(9Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4495009 2.43E+07 2321831 1.98E+07 7468856 9286643 4762889 6108898 3762902 815824 1 1 1 1 1 1 PC(O-18:2(9Z,12Z)/22:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 710550 495463 470796 530236 86900 739474 510472 484674 640636 169157 1 1 1 1 1 1 PC(P-17:0/0:0) 242078 1 270558 206243 1 281020 1 1 1 1 266062 1 280650 234005 1 1 1 1 1 1 145375 74923 219378 89482 175843 158154 133698 44128 113992 77330 1 1 1 277137 198719 234050 PC(P-18:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2149473 1488465 2856129 2480445 1791665 3152146 3383152 3537334 2650640 244933 1 1 1 1 1 1 PC(P-18:1(9Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454222 77912 301908 92392 46504 85311 38522 166251 182408 121689 1 1 1 1 1 1 p-Chloroacetoacetanilide 1 264072 1 1 1 1 455076 255194 196755 557981 1 1 1 1 1 1 1 1 1 1 279992 82159 245891 276220 170302 226343 191056 115289 131410 132968 1 1 1 1 1 1 p-Coumaroylputrescine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29451 171359 15678 155200 239976 76977 30243 123590 178411 85901 1 1 1 1 1 1 p-Cresol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2617401 1238364 2089530 1561900 1468524 2696244 1119386 1559032 1592775 1603725 1 1 1 1 1 1 PD 166326 1 1 206542 1 220429 246428 1 1 1 1 1 224351 1 1 214344 240368 193730 194622 127683 214233 145919 127621 146063 110106 111042 128808 117158 110547 126443 76640 182862 226163 67369 206647 232475 230194 PE(12:0/18:1(9Z)) 1 1 1 1 1 1 1 1 1 1 239921 211665 207623 210346 222818 210847 196763 246213 219540 246133 181228 133161 225068 177077 205346 198949 202283 181627 193717 248594 109060 237920 214163 223801 226333 244568 PE(14:0/12:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5233393 4663270 2898816 1.31E+07 6888958 2.42E+07 1419500 1.57E+07 1.52E+07 2310017 1 1 1 1 1 1 PE(15:0/22:1(13Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2101656 1488749 5700368 2638351 2712649 960147 2200927 1852349 2007818 91203 1 1 1 1 1 1 PE(15:0/24:1(15Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3900907 3524322 1216066 3669442 1618618 1397363 3893096 3676931 3339049 4200812 1 1 1 1 1 1 PE(16:0/18:1(13Z))[U] 361064 382094 438991 419739 409816 422658 420211 374327 381522 383329 400468 385523 355450 348405 399066 417559 385553 369993 413272 350126 392384 372615 395164 359338 375783 364896 379154 376206 378157 381228 433958 380390 388253 382854 375829 398417 PE(16:1(9Z)/15:1(9Z)) 1 1 1 1 1 1 1 1 1 1 241507 1 1 1 1 1 1 1 1 1 207725 127673 217568 188207 182801 184857 195288 190888 221024 202457 1 1 1 1 1 1 PE(17:0/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 270298 1436230 551811 243608 234184 264008 66225 167274 543844 414413 1 1 1 1 1 1 PE(17:0/22:2(13Z,16Z)) Esi+24.716002 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2309837 1534134 3876881 1836858 1760961 2544467 1781505 1637398 1871489 181430 1 1 1 1 1 1 PE(17:0/22:2(13Z,16Z)) Esi+23.97263 1 1 1 1 1 1 1 1 1 1 1 2654495 1 1 4537721 9385858 1.01E+07 4277488 2515134 2466875 9019024 1545292 5908745 9257266 2303870 1.68E+07 7929474 6339011 6475563 9469507 2025675 1 1351827 1 1 1 PE(17:1(9Z)/22:2(13Z,16Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7813523 7106597 6574254 5909549 5835551 5199219 6113378 5855453 5243689 5732909 1 1 1 1 1 1 PE(17:1(9Z)/22:4(7Z,10Z,13Z,16Z)) 1.12E+07 1 9369161 1.52E+07 9144307 7546592 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2.00E+07 1.55E+07 3576352 1.71E+07 1.22E+07 1.21E+07 1.76E+07 1.93E+07 1.23E+07 5283859 1 1 1 1 1 1 PE(19:1(9Z)/22:2(13Z,16Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2342136 1894637 2434254 1839153 1699274 1382394 1390852 1387844 1697700 2782958 1 1 1 1 1 1 PE(20:1(11Z)/15:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 418075 338690 487430 1 1 1 289283 329833 1 276812 276339 388850 331888 263884 376429 258119 1 1 1 1 1 1 PE(20:2(11Z,14Z)/13:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 570721 548389 512742 506723 812730 324171 523751 559759 537160 370000 1 1 1 1 1 1 PE(20:3(8Z,11Z,14Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1139873 484344 540005 442154 1243673 2339596 1119591 443750 395797 1629812 1 1 1 1 1 1 PE(22:1(11Z)/22:0) 3097090 3076149 3076435 3417107 3245471 3068507 3277934 3270043 3132054 2922759 2999135 3011228 3020727 2687355 3207646 2998688 2816149 2965869 2945772 2911695 2882859 2850440 2681139 2705315 2766051 2791888 2746825 2750601 2708023 2811685 3775333 3191029 2920730 2912961 3143368 3035874 PE(22:2(13Z,16Z)/16:1(9Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 177742 212505 151989 508488 270488 202511 319672 388885 434542 376662 1 1 1 1 1 1 PE(22:4(7Z,10Z,13Z,16Z)/19:1(9Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3532820 4266401 4519617 3373344 3716265 3880187 4315048 4365935 4201228 1244128 1 1 1 1 1 1 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6656686 1.04E+07 1.88E+07 1.20E+07 1.08E+07 8144287 2085479 1.32E+07 7266823 3702213 1 1 1 1 1 1 PE(P-19:1(12Z)/0:0) Esi+14.928999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 103774 801008 126121 480509 635876 470905 255708 264622 131683 222761 1 1 1 1 1 1 PE(P-19:1(12Z)/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 321684 150791 175257 171458 225394 240829 393246 380562 237506 1156115 1 1 1 1 1 1 PE(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1017028 2035543 817737 1587278 2489551 266152 1902382 1447754 1655199 560830 1 1 1 1 1 1 PE-Cer(d16:1(4E)/19:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 37032 140135 197456 70459 42857 50924 83172 30550 27548 45149 1 1 1 1 1 1 PE-Cer(d16:2(4E,6E)/18:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 392445 37482 752612 568482 346252 314063 289658 292341 374942 283259 1 1 1 1 1 1 Penconazole 1 1 1 1 1 1 1 1 1 1 1 1 1 1 229931 154636 188116 1 1 1 445158 157622 1 83180 305392 80655 161683 1 192803 238390 1 1 1 1 1 1 Penicillenic acid 4.12E+07 1 8386907 4.84E+07 1.77E+07 3.45E+07 1 1 1 1 3.19E+07 1 7884669 9293080 1 1 1 1 1 1 3.53E+07 336978 2.31E+07 604199 251914 469201 3671918 355231 679393 737340 1 1 1 9296440 8715216 6906096 PE-NMe(18:1(9E)/18:1(9E)) Esi+23.971703 5189845 6391417 2544070 5364226 5114341 5622097 5598990 2206236 5340766 6444236 3463775 1.18E+07 3253020 5779743 1.27E+07 1.08E+07 1.25E+07 1.28E+07 1.21E+07 1.01E+07 9039503 6355136 1.38E+07 9499856 6196410 6166002 1.20E+07 9970115 8653575 1.07E+07 4921343 4364977 4696303 5702563 2978723 4103903 PE-NMe(18:1(9E)/18:1(9E)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1420548 2013473 4324070 2392981 1266463 1633430 2583992 1901233 1363056 626448 1 1 1 1 1 1 pentanamide 661390 1 1027354 1286769 1122490 573504 662909 794584 630720 1705054 1697124 1238861 1846568 981938 1550537 786138 858593 1876675 1492294 1685821 513770 1 707678 1 542284 273971 1 943133 1036205 445881 1 158969 127650 1 1 1 Peonidin-3-galactoside 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 320029 50335 466102 127581 320057 85498 536762 114376 178759 51553 1 1 1 1 1 1 Periandrin III 1236876 1387023 1311861 981475 1343892 1296930 1182164 1287231 1111762 1311220 1 932276 1 1 1317118 1275126 1341868 1337174 723127 1268493 668069 803546 1160434 1400921 1155682 1121447 1183724 310406 1209467 1013794 1235763 1326413 1254710 1 1 1 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 128620 95426 140128 99766 91618 106952 118741 179356 109090 127255 1 1 1 1 1 1 PF-3845 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 65315 10839 97643 80711 54591 20405 134815 57439 76545 37874 1 1 1 1 1 1 PF-622 628148 435277 908940 897976 515667 1759873 714013 976317 767679 2340384 1 1 1 1 495760 411311 686057 1 1 1 524747 263849 1813742 1303513 778849 305604 923315 210609 860319 151054 978365 938262 962718 1003634 890378 1000879 PG(14:0/18:2(9Z,12Z)) 462165 480841 678065 332726 342445 367123 470210 388684 306266 241457 411528 328390 373069 376134 505471 367032 280043 196481 405171 376389 412999 340533 339435 315818 335333 397501 284001 233524 384373 339309 404227 408494 403849 376007 409533 405662 PG(16:0/17:1(9Z)) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 555080 494994 148911 540747 617611 601582 481024 705513 593582 504682 1 1 1 1 1 1 PG(17:0/0:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 642955 123975 939316 440580 481727 56065 417428 48044 841899 486705 1 1 1 1 1 1 PG(6:0/6:0) 1909122 1887472 1781294 1851722 1657704 1641076 1791462 1911013 1 1672379 1 1 1 1 1765834 1451835 1719752 1 1 1 672417 550534 456616 1204261 849261 800014 569405 796061 1089034 1067593 1696737 1373835 1800507 1 1 1 PG(6:0/6:0) Esi+6.6789565 1060174 1041420 1028969 953328 1001317 832858 1067906 1061653 1 894636 1 1 1 1 1 1 1 1 1 1 374329 430626 333233 816014 617881 574518 308129 600754 801874 731905 927665 853366 1015555 1 1 1 PG(O-16:0/12:0) 1 1 1 1 1 1 1 1 1 1 480649 303334 453320 235089 1 1 1 388052 297833 260235 286615 116630 697138 284596 222075 189443 197916 240203 374357 1 349294 304014 369357 321971 312260 290095 PG(P-18:0/14:1(9Z)) 1 1000044 1 1 1 1 976157 1059432 895098 993650 1 963012 1 1 1 1 1 1122364 1379254 1201515 1084225 1012588 1733212 1448095 1104758 1151665 1146875 1152053 1199878 769993 1 1 1 1 1 1 PGE1-EA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1916438 3308814 1.63E+07 1266534 1996156 1876104 4497895 3042654 2295770 3491286 1 1 1 1 1 1 Phaclofen Esi+1.7938461 1 1 1 1 1 1 1 1 1 1 2620837 1 1983367 2059666 1 1 1 1 1 1 1483731 619144 365506 827888 771153 1187943 574317 398773 829790 664099 1 1 1 1 1 1 Phaclofen 1 1938194 1 1 1 1 2357897 1289038 2371547 1796311 1 1 1 1 1 1 1 1 1 1 1913048 702971 1404795 968650 916191 2436254 660177 1711912 1253898 1036937 1 1 1 1 1 1 Phe Arg Arg 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5529470 541220 1.14E+07 1.49E+07 52334 1.17E+07 8257861 9151812 4319157 2524166 1 1 1 1 1 1 Phe Phe Phe 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 79075 481918 163246 98530 139424 510077 355988 516681 243915 97091 1 1 1 1 1 1 Phencyclidine 5349228 5307756 4749562 3389972 4856894 5007741 5902293 4874320 4684970 5828741 1 3133403 1 1 1 1 1 4245873 3371935 3456920 1607511 2267934 542419 2686221 2601382 1201357 755926 2311651 604149 476247 1 1 1 3395017 2080180 1766848 Phenothrin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 56065 18342 143781 72067 22363 47063 43639 3543 38654 26289 1 1 1 1 1 1 Phenylacetylglycine dimethylamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 478745 107467 148893 297504 179131 255406 230793 135914 357487 102895 1 1 1 1 1 1 Phenylmercuric Acetate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 920566 864436 632949 1 1 1 416392 143645 201538 224614 126420 103192 277290 169367 337024 385084 1 1 1 1 1 1 Phlegmarine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 321637 324305 108708 371641 58555 123067 126456 395972 190332 284565 1 1 1 1 1 1 Phlegmarine Esi+11.069538 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 307300 219567 166591 187803 58510 169293 191726 97166 154767 57214 1 1 1 624141 435928 445083 Phosphocreatine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 46311 142778 111877 142414 124980 303489 157208 21913 80728 165553 1 1 1 1 1 1 Phosphoguanidinoacetate 1 509562 1 1 1 1 612975 578116 393451 1 1 1 1 1 1 1 1 1 1 1 92801 1 629115 409802 30393 68287 258262 51241 386333 271404 1 1 1 1 1 1 Physalin K 1 1 1 1 1 1 1 1 1 1 1 1 1 1 572832 370025 365844 1 1 1 475206 236275 1 74467 165852 102196 88180 156249 96552 170154 1 1 1 1 1 1 PI(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 371894 1 386075 350692 344503 460358 1 1 1 1 1 1 1 1 1 1 1 1 1 1 99834 47176 108421 162051 175469 103380 82199 84587 91338 98637 1 1 1 1 1 1 PI(22:2(13Z,16Z)/18:1(9Z)) 1 1 1 1 1 1 1 1 1 1 849942 1 341690 249360 1 1 1 1 1 1 381085 1 467382 1147991 1009695 480802 349334 286105 370111 345510 443587 468428 435132 1 1 1 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)) 1053957 1 916976 992499 702333 994494 1 1 1 1 817494 1 884145 1 1 1 1 1 1 1 279231 1010975 486228 630059 894438 820675 595988 929875 872571 427400 1 1 1 1 1 1 PI(P-16:0/13:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 633709 430866 625257 542501 459373 474704 344578 325178 522731 477615 1 1 1 1 1 1 PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 1 238417 1 1 1 1 303980 306042 1 264222 1 1 1 1 1 1 1 1 1 1 79796 191236 246689 285589 274067 198941 256273 62175 220455 294337 1 1 1 1 1 1 Pipotiazine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 51578 66433 157582 52881 61324 41679 69425 62035 114487 44834 1 1 1 1 1 1 Pirbuterol 679825 587277 580923 528966 1 909971 518206 1359029 541910 411114 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 293082 763704 616695 1 1 1 Piretanide glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 154395 185019 54890 119860 168876 95550 35998 93718 47089 124287 1 1 1 1 1 1 Pisumsaponin I 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1518799 477973 2695507 1014988 1985170 2020482 2719365 8634111 2437942 2757154 1 1 1 1 1 1 Pizotyline-N-glucuronide 1 1 1 1 1 1 1 1 1 1 337526 1 446458 322267 1 1 1 1 1 1 157372 48630 1 128482 379518 268668 165699 87130 197361 1 1 1 1 1 1 1 Polidocanol 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 444248 216630 265034 198423 291539 571872 182821 91275 222379 154274 1 1 1 1 1 1 Polidocanol Esi+16.905 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 62295 34096 31559 25618 16395 21715 26674 135823 37502 21618 1 1 1 1 1 1 Polyethylene, oxidized Esi+1.231154 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1509279 349875 626887 957965 312569 2871254 844812 2372906 2561954 2773202 1 1 1 2651871 2892985 2782464 Polyethylene, oxidized 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1479083 349559 549070 4171322 303970 2930834 825042 2731905 2909730 2768840 1 1 1 1 1 1 Polyfungin B (Nystatin A1, 10-deoxy-35-O-(2,6-dideoxy-L-ribo-hexopyranosyl)-) 295824 1 1 276526 1 241940 1 1 1 1 1 1 1 1 1 1 1 1 1 1 115277 179326 33308 181130 196212 137583 270770 55732 217800 209695 1 1 1 1 1 1 Portulacaxanthin III 687460 1 677183 596526 648547 579934 1 1 1 1 1 1 1 1 575805 582006 403208 1 1 1 313924 395089 59148 518479 317182 215894 164616 468223 376699 176391 590973 639278 580464 1 1 1 Precorrin 2 753488 1 734091 661484 679964 659131 1 1 1 1 1 1 1 1 1 1 1 1 1 1 388601 227508 185468 223996 167016 662670 639318 142831 751913 529374 1 1 1 1 1 1 Precorrin 4 Esi+24.101 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 88575 21474 17019 52199 82950 80711 50287 40206 44498 72612 1 1 1 1 1 1 Precorrin 4 Esi+6.995 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 224785 44487 96209 721979 721302 308883 565995 37419 403810 92031 1 1 1 1 1 1 Precorrin 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 224785 255923 70701 759006 721302 308883 568621 299195 404846 92048 1 1 1 1 1 1 Prenyl-L-cysteine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415459 111931 87468 76612 135591 76569 341264 89230 219579 181715 1 1 1 1 1 1 Pro Cys Trp 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 436468 25914 721149 163590 117028 200567 255278 144824 361331 369218 1 1 1 1 1 1 Pro Gln His 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 45583 58922 72415 49927 46002 78346 200983 57030 170392 124455 1 1 1 1 1 1 Pro Pro 251511 1 237472 215806 209899 239959 1 1 1 1 1 1 1 1 274943 188458 196465 1 1 1 1 106035 164916 189295 161363 185540 105095 174597 208616 259616 373432 300629 405042 354029 362944 399324 Pro Pro Asn Esi+5.2009997 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 323604 48598 286146 308441 433187 1 514008 129774 404436 1076769 1945237 1574224 1680129 1 1 1 Pro Pro Asn Esi+5.2347775 1935421 1 1671266 1794365 1572086 1736180 1 1 1 1 1 1 1 1 1 1 1 1 1 1 323604 48616 286146 308441 433187 965685 513397 170543 404436 1076769 1805505 1317594 1704660 1 1 1 Pro Pro Asn 1939121 1 1606476 1794593 1558862 1511897 1 1 1 1 1 1 1 1 1 1 1 1 1 1 323604 58852 286146 762457 433187 965685 544325 57465 404436 1076769 1 1 1 1 1 1 Pro Pro Val 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 322664 204675 466980 366252 90949 330468 278212 33436 294433 259424 1 1 1 1 1 1 Pro Tyr Val 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 156001 241964 152006 343189 453141 737102 570893 136092 140829 426023 1 1 1 1 1 1 Prolyl-Lysine 1 2325553 1 1 1 1 1805403 2634369 2539862 1555964 1391519 1 2108872 1699732 1 1 1 1 1 1 3461247 1182590 804555 3035394 1549562 446962 566051 1370410 1578131 1339641 2404043 1583022 2433631 2310379 1954924 2604244 Prostaglandin D2-d9 1 1 1 1 1 1 1 1 1 1 1 1159304 1 1 1069099 1335920 1264009 1 1415640 1302415 442435 1329085 459394 584201 1265498 1304593 1454444 253518 1366429 633138 1493110 1497668 904173 933600 1 1301133 Prostalidin A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 130034 1 1 1 1 320937 63625 1 98865 109764 166687 218007 34174 68625 131366 174734 179578 169778 1 1 1 Prupaside 2227536 2400550 1780873 1882751 2073732 1798875 2458876 2524181 1609967 2509730 1 1712763 1833710 1943201 1547976 1968087 1961861 1375907 1535682 1723078 658741 799643 103647 1164773 1178941 889413 603594 114580 795619 1041404 2425864 2476282 2191663 1 1 1 PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 1694849 1 1782515 1345650 1265839 1706917 1 1 1 1 1 1 1 1 1748245 1764626 1371961 1 1 1 579691 973491 819313 1580491 1689471 1377742 973597 792911 1055510 1271996 1 1 1 1 1 1 PS(22:0/22:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 123540 182116 197727 118378 136500 123276 168510 188534 132897 130839 1 1 1 252782 247627 246429 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4146223 3037443 3537231 3771316 3806727 2643240 3260256 3343805 2943487 1737718 1 1 1 1 1 1 PS(O-16:0/12:0) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 41486 82711 36752 37336 23725 20799 19872 23055 67075 39805 1 1 1 1 1 1 Ptelatoside A 1 240805 1 1 1 1 251644 309236 257294 318824 1 1 1 1 289877 284500 277340 1 1 1 191842 77989 1 88217 130075 181863 98927 60317 82779 81185 1 1 1 1 1 1 Pyrantel 5248835 1 1754069 3682008 6444587 5512108 1 1 1 1 2367260 1.43E+07 4635592 6657936 7423152 1.23E+07 4219953 9539816 8009636 8176633 4259126 4389771 863741 7939830 1633097 4051177 8639217 3815660 4760666 2751768 3457754 3672553 4462235 8131794 9815635 1.16E+07 Pyrazinemethanethiol Esi+15.861362 594060 1 333844 1380198 772368 312242 1 1 1 1 1 1 1 1 1 2191180 1989018 1 1 1 1 1 1 1 1 1 1 1 1 1 557946 360654 983817 1 1 1 Pyro-L-glutaminyl-L-glutamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1522597 6210769 428356 1832637 2885924 4655049 89671 176872 572911 1709154 1 1 1 1 1 1 Pyro-L-glutaminyl-L-glutamine Esi+0.7897499 2885048 2.47E+07 3387670 2536073 4044087 1327925 2079869 9283724 1.43E+07 1338760 8042208 7085316 7327071 7383460 8491038 1.73E+07 4710274 2214323 2786176 4347607 3747750 1.81E+07 371937 5208216 3773781 3033812 3660120 1682228 4401698 1038523 5529352 5329754 5541470 7007217 4764345 8370533 Quasiprotopanaxatriol 1 1 1 1 1 1 1 1 1 1 1 106653 1 1 123594 140121 110100 100406 104724 140965 93735 128950 108700 99986 100029 139609 111899 131916 141534 121587 87415 121776 127055 131033 121934 111781 Quercetin 3-rhamnoside-3'-sulfate 682107 1 1076603 973829 812241 1122989 1 1 1 1 1 1 1 1 1079045 907391 960527 1 1 1 299163 554063 108433 822639 404859 449293 691338 735580 390791 510503 968565 976236 1065440 854470 898946 948058 Quinoline yellow 301032 1 422154 229957 1 370792 1 1 1 1 1 1 1 1 1 1 1 1 1 1 132953 106291 27028 1 1 297606 234686 159918 241240 204322 1 1 1 281124 315181 369133 QYNAD 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 299328 105531 348277 1521694 349675 50931 86605 80571 334781 377111 1 1 1 1 1 1 Randilongin 343002 259643 411786 300255 417788 335989 375898 293924 321987 241925 232349 315309 271629 277081 261306 362260 283861 261778 251806 420755 285543 305665 343684 212967 274985 440427 286147 332610 329505 280465 389263 332698 288904 334729 348719 402052 Rhizocticin B 2081949 1808310 1898035 1812748 1706200 1773749 1771147 1898130 1 1637709 1 1 1 1 1717522 1488015 1561547 1 1 1 304969 164487 609077 1327192 646975 991463 298861 981617 1044342 1223205 1699332 1419883 1888929 1 1 1 Rifamycin Z 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 473010 111510 230396 73966 186953 222173 123370 22602 717027 150435 1 1 1 1 1 1 R-ipsdienol 1 1 1 1 1 1 1 1 1 1 2140445 1 6867374 5451052 1 1 1 1 1 1 1936603 7530603 363815 3016678 469929 3028972 2311110 8227447 3250273 1669237 1 1 1 1 1 1 Ritipenem acoxil Esi+3.22755 671391 1 730723 689447 1132122 889722 1 1 1 1 1 441764 1 1 431761 418055 589735 730323 414901 574971 71651 33192 433630 45863 91071 201875 1 1 372433 94000 1 1 1 1 1 1 Roxatidine acetate 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 82354 108146 389843 151485 76494 69796 56158 47131 48870 33837 875800 838517 666444 1 1 1 Ruscopine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 218069 233802 108386 235616 207728 253057 164745 155985 159787 121421 230286 228602 179344 1 1 1 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate Esi+4.862929 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 349003 1 763338 297515 186771 259678 246317 224229 286853 448829 467363 433158 1 378841 426863 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate Esi+11.038077 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 42479 141363 113245 110268 78350 54745 91888 67881 87693 40127 385701 360554 318820 1 1 1 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 1 285862 1 1 1 1 356635 535542 1029507 1 1 1 1 1 1 1 1 1 1 1 236698 308671 1 968515 1 1 1 560765 251067 330059 1 1 1 1 1 1 S,S-Dimethyl-beta-propiothetin 1 2.62E+07 1 1 1 1 3.18E+07 3.01E+07 3.02E+07 2.29E+07 2.60E+07 2.52E+07 2.95E+07 2.34E+07 1 1 1 1.97E+07 2.51E+07 2.66E+07 1 1 1 1 1 1 1 1 1 1 4.66E+07 3.56E+07 4.38E+07 1 1 1 Saphenic acid methyl ester 1 1 1 1 1 1 1 1 1 1 137897 191646 199077 1 1 1 1 1 81343 112270 119896 166296 57739 67988 97597 205293 88509 128117 177163 213524 1 1 1 1 122451 132870 Sarmentoside B 1 661735 1 1 1 1 675239 690397 676941 730264 1 1 1 1 1 1 1 1 1 1 490234 413551 450420 515465 586796 489458 355030 551450 308955 226985 1 1 1 1 1 1 Sarothralin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 59953 54492 91482 15182 53016 17272 59562 69268 46932 38818 1 1 1 1 1 1 Saxitoxin 1 1 1 1 1 1 1 1 1 1 3695940 1 2495572 1122390 1 1 1 1 1 1 3282493 707338 604758 170099 366257 204129 147209 1709659 50573 2133324 1 1 1 2489987 4390958 4027896 Schleicherastatin 5 Esi+21.798998 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 791355 677577 791230 690516 507115 932106 612549 579155 1088017 753819 1 1 1 1 1 1 Schleicherastatin 5 Esi+22.60823 651534 1 752000 533418 749435 696261 1 1 1 1 1 904797 1 1 1 1 1 766780 864535 824503 633592 838954 585445 709102 719265 890967 727232 712081 777649 745646 688622 779221 799371 1 1 1 Schleicherastatin 5 Esi+21.802217 1124062 1023749 1305835 847385 1392134 1176885 1321706 1200788 1084832 728534 960590 1 1105299 908291 1 1 1 1 1 1 922595 678860 753913 752242 808346 914093 711029 580618 1206229 871161 1006634 1151459 1079645 880332 1012286 1128439 Schleicherastatin 5 1121109 1002150 1271110 878216 1359330 1139289 1317579 1265816 1159654 723819 1 1000319 1 1 1083323 1115925 776087 798383 965664 1123442 922238 818030 755960 751151 813461 914093 605863 591988 1196859 865799 997585 1158553 1066266 883734 1062645 1126748 Scutianine F 544180 414021 384049 488393 330114 356689 381692 447455 379584 316200 1 1 1 1 715757 604474 715207 1 1 1 561160 388371 1 674714 704237 668783 672098 250917 627349 515923 837266 812705 827551 1 1 1 Secobarbital 2067792 2333110 1812348 2343672 4175370 3021853 2093897 2064483 2780115 2151013 2413766 2873872 3300989 2582222 1256551 1556813 1953483 1 1916008 2632057 2013322 2675278 1431450 1990972 454264 1079867 1068185 1374534 2223887 307057 2089541 2032176 1995823 1 1 1 Selenocysteine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 222503 1 365090 1 157539 260036 282518 142285 423206 191742 395969 252006 252633 1 1 1 Ser Arg Arg 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 120313 114323 404694 113753 119621 94685 141863 112317 192482 139943 1 1 1 1 1 1 Ser Gln Gln 1 1 1 1 1 1 1 1 1 1 1 765898 1 1 1 1 1 1148089 1366677 453222 282749 296429 1084062 785686 533941 685367 387216 707414 1021552 552885 1011100 1005382 832128 1422902 1412446 1169567 Sildenafil 798892 1 1 894115 484810 737589 1 1 1 1 1 1 1 1 651811 693927 422742 1 1 1 549813 293745 1 328162 186816 185511 173183 336299 82838 90923 1 1 1 1 1 1 Simulanoquinoline 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 117101 66669 130664 121158 120918 106134 99674 44540 96003 118697 250756 239239 206689 1 1 1 Sophorapterocarpan A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 264028 46352 450334 737521 121276 274816 169455 986059 216847 252570 1 1 1 1 1 1 Sorafenib 1 1 1 1 1 1 1 1 1 1 695133 1 669742 587949 1 1 1 1 1 1 628089 295893 1 606302 613018 597320 492929 150390 499192 334310 1 1 1 1 1 1 Soyasaponin aa Esi+13.734999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 328123 648199 459203 1377182 286564 715261 189479 267727 112664 57147 1 1 1 1 1 1 Soyasaponin aa 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 627952 70569 562574 1536349 216606 311925 532732 1766189 582762 386779 1 1 1 1 1 1 Sparfloxacin 5451059 1 5063662 4971512 4570959 4710282 1 1 1 1 1 3621467 1 1 1 1 1 4578750 3847209 4006561 2223593 1312560 3287101 2579305 1169600 1342436 3313810 754380 3209219 1003318 1 1 1 4343130 3932968 3493966 Spectinomycin adenylate 1 587934 1 1 1 1 962939 659005 650295 670790 777935 440173 379683 584050 956131 779828 958210 971549 519507 596022 1 1 1 1 1 1 1 1 1 1 353672 447516 386941 589368 361938 407486 Sphingofungin B Esi+11.181333 172931 1 228225 161398 1 206834 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 93074 506909 1 1 172622 330248 521448 205074 151572 185265 199344 213385 1 1 1 Sphingofungin B 649172 1 672145 655482 646103 655990 1 1 1 1 1 1 1 1 1 1 1 1 1 1 444326 114417 465283 265080 579640 785633 475542 644029 670053 416687 875392 852204 843377 1 1 1 Spisulosine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 337338 532349 233071 115537 308351 112644 195314 43809 180364 49006 1 1 1 1 1 1 Starch acetate 299732 1 182447 181129 364230 254472 1 1 1 1 1 1 1 1 269677 354941 326881 1 1 1 301317 44482 24450 226177 212007 108962 105031 67195 243078 282313 1 1 1 1 1 1 Stepronin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 140832 154294 89228 1 1 1 88618 36289 145652 136732 116221 172037 81411 69335 187131 145290 1 143187 150755 1 1 1 Succinic anhydride 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1103586 1255131 1052332 1 1 1 491129 226899 107599 466939 121189 776633 740378 908301 1448794 524776 809648 785769 669000 1 1 1 Sulfadimethoxine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 66578 59198 179126 176646 64430 1 118144 81173 1 32527 142434 1 110925 1 1 1 Sulfamerazine 3.36E+07 1 1.05E+07 1.42E+07 1159210 1.28E+07 1 1 1 1 1 1.19E+07 1 1 1 1 1 2.12E+07 1.31E+07 1.19E+07 4551603 2111971 7966495 8978678 1.43E+07 8940654 1.21E+07 5813619 1.00E+07 2011139 1 1 1 1.92E+07 1915096 2.97E+07 Sulfamerazine Esi+1.8299232 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.43E+07 1643921 4.11E+07 1.24E+07 4146078 7246487 8129476 5115889 9192091 2058198 2.25E+07 1.87E+07 1.21E+07 1 1 1 Sulfamoxole Esi+4.4203005 514205 1 177736 432768 1188461 586481 1 1 1 1 1 1 1 1 992471 1451630 1073022 1 1 1 420786 218726 1 1374039 938797 459397 548400 358256 446438 551013 785063 1022783 1301260 1 1 1 Sultopride 1 414818 1 1 1 1 424464 409379 358147 407063 1 1 1 1 1 1 1 1 1 1 371115 98240 328801 447185 378452 187711 174653 321452 351964 74199 1 1 1 1 1 1 Tafluprost ethyl amide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 102726 131584 62409 234915 363900 126190 385919 121095 62559 187042 1 1 1 1 1 1 Talatizamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 216957 73557 96499 111372 71402 120773 98734 1 45026 34224 208623 175206 174097 1 1 1 TG(14:0/18:2(9Z,12Z)/22:3(10Z,13Z,16Z))[iso6] 1 3730220 1 1 1 1 4162653 3765663 3265027 3412111 1 1 1 1 1 1 1 1 1 1 4895347 5898533 5572208 4262258 4355433 4917014 4445160 4643537 4560805 1574890 1 1 1 1 1 1 TG(14:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 1.12E+07 1 9420051 1.53E+07 8459547 9779633 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2472995 4213466 3219507 2726480 2466402 2308823 2063121 2140234 2282113 763285 1 1 1 1 1 1 TG(15:0/18:2(9Z,12Z)/19:1(9Z))[iso6] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 226418 1126063 495865 429361 671876 636155 1086094 1340653 1657131 756960 1 1 1 1 1 1 TG(15:0/19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1329026 1571999 855871 1 1 1 2753486 3062791 2146051 1927974 2025293 2128120 2423087 2488454 3489774 2138326 3878657 3452426 2113612 1 1 1 TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] Esi+23.744663 1.06E+07 1 9399088 7502108 8739002 7068469 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1630375 1785159 1173185 1189826 1442715 1773489 2130044 1902152 2045302 499777 1 1 1 1 1 1 TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] 1 2028434 1 1 1 1 1901768 2047448 913874 1522190 2652572 1 3635991 1257196 7071007 7340627 102814 1 1 1 2657235 2769442 1880858 1883472 2526586 2901359 3426294 3088702 3270833 1752860 2950370 1886383 2443306 1 1 1 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:3(8Z,11Z,14Z))[iso6] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2880669 2940657 2136973 2775295 3006041 3016971 3316665 2489462 2498229 1561270 1 1 1 1 1 1 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] Esi+23.74885 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3240636 3215420 2303486 1913878 1884080 2411799 4212901 2419869 2672329 1715462 1 1 1 2891059 2174626 3003855 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4456265 4434557 3104278 2716485 2568026 3324106 3504263 3133067 3620690 1071345 1 1 1 1 1 1 TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1337351 1182370 1427380 758530 961983 1122146 1596349 992588 1005044 350832 1 1 1 1 1 1 TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2070455 1223831 1491595 1157108 1191307 1662261 1357124 863499 861483 767198 1 1 1 1 1 1 thio-Miltefosine Esi+13.359999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 173422 223476 922926 649733 766534 837464 244076 203288 806273 186052 1 1 1 1 1 1 thio-Miltefosine 1 1 1 1 1 1 1 1 1 1 3980820 1 1.25E+07 1.08E+07 1 1 1 1 1 1 2533051 4182743 2009581 4140455 1.16E+07 3863144 4104511 2761157 2018067 5156657 1 1 1 1 1.74E+07 1.35E+07 Thiourocanic acid 1 5635202 1 1 1 1 3.29E+07 1.56E+07 1.65E+07 2.00E+07 1 1.76E+07 1 1 2.62E+07 3.19E+07 4.18E+07 3.04E+07 2.36E+07 3.29E+07 9640517 5847108 5983547 1.12E+07 2.04E+07 2.38E+07 2.45E+07 3.34E+07 1.79E+07 8794150 1 1 1 3.14E+07 3.16E+07 2.77E+07 Thiourocanic acid Esi+1.9739443 1.81E+07 1 361075 1.79E+07 2.14E+07 1.40E+07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9640517 5847108 5683546 9934197 2.05E+07 2.38E+07 2.45E+07 3.34E+07 1.79E+07 8882698 2.29E+07 3.19E+07 2.42E+07 1 1 1 Thr Glu Tyr Esi+5.9490004 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 115061 372839 351877 82670 445853 403313 225499 223562 191623 758061 1 1 1 1 1 1 Thr Glu Tyr 1 935790 1 1 1 1 1135628 820986 1778782 961366 1 1 1 1 1305555 3101797 298198 1 1 1 464125 137820 117253 56121 79426 263639 65166 299846 204684 1283422 1316932 1526674 1672646 1 1 1 Thr Thr Gly 1 1 1 1 1 1 1 1 1 1 1 371399 1 1 1 1 1 105204 1079386 184601 77704 1223519 58642 275864 326455 44320 47801 185799 95113 1 1 1 1 1 1 1 Thr Thr Gly Esi+7.3714128 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 310168 501307 1 1 1 110610 222301 96459 136088 271918 135195 110483 31731 141560 383557 424931 458796 322170 287931 1 354824 Threoninyl-Leucine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 83943 127511 200190 304212 571393 689326 367804 379476 188649 437916 1 1 1 1 1 1 Tiaprost 1 1198555 1 1 1 1 1341722 1488845 1288271 1665258 1 1 1 1 1555102 1415064 1343549 1 1 1 896393 275222 131895 266458 548806 295662 332310 163267 310633 267298 1 1 1 1 1 1 Tiaprost Esi+6.3990006 1 631099 1 1 1 1 714892 871967 748991 847984 1 1 1 1 862277 780549 727010 1 1 1 557259 225982 94765 202353 419718 279134 311395 209607 191173 286749 1 1 1 1 1 1 TrHA 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1146953 411509 237678 390706 448700 384890 269402 204071 441033 274651 859753 710164 732379 1 1 1 Tridecanamide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 122558 414148 645863 388781 116681 141860 351210 522462 713600 708663 1 1 1 1 1 1 Tridodecylamine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 494750 1414225 1430493 151769 1083427 823346 145641 755420 1322069 325157 1 1 1 1 1 1 Tridodecylamine Esi+19.624466 1 1439063 1 1 1 1 1822706 2911938 2028920 1559043 1 1618670 1 1 2066322 1767900 1291770 1308971 1522545 1144031 494750 1415033 1430493 100492 1083427 823346 145645 753632 1559645 325157 1351499 2006001 1862823 1462019 1446542 1464344 Trilobolide 197255 1 224690 136184 1 210505 1 1 1 1 1 1 1 1 1 1 1 1 1 1 102394 180228 1 210617 198951 70486 38580 229968 104052 29853 278833 280862 231884 1 1 1 Trimethadione 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 542742 671505 3998449 373174 1755943 1726012 925777 963608 93839 1487148 1 1 1 1 1 1 Tri-N-acetylchitotriose 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 95531 227500 102793 403976 55038 77164 399436 31849 769791 620607 1 1 1 1 1 1 Triphenylphosphine oxide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1075180 435293 562896 465306 277004 669290 273002 1010072 355020 310989 1 1 1 1 1 1 Tropisetron 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 55826 238997 100817 56102 89925 94135 56683 54828 191995 98237 1 1 1 1 1 1 Tsugaric acid C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 110628 70239 42852 41639 42539 42935 128355 120336 43449 240270 1 1 1 1 1 1 Tuberoside J 287692 343393 506157 222291 218542 267701 342256 289577 226833 180766 315582 202646 269805 248640 359450 250425 186049 123196 275538 249305 261315 236896 199100 233725 233806 254958 201104 161151 260364 255346 257135 281983 290071 267333 283308 268766 Tubulosine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 852707 297097 406524 1293014 327567 1445197 260204 1651334 1368565 407899 1 1 1 1 1 1 Tyr Asn Ser 1257017 990464 975516 1019646 1131780 976661 1139897 1124336 778351 1059631 1 1 1 1 718997 964740 914806 1 1 1 313728 496984 174872 733461 810568 571313 434536 97524 527389 627005 1 1 1 1 1 1 Tyr Met Asp 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 76276 188659 80433 93645 264972 91498 34699 189943 32586 355847 1 1 1 1 1 1 Tyramine glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 640186 150520 45774 1452997 1921442 467050 145260 252507 529922 792109 1 1 1 1 1 1 Tyrosyl-Proline 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 559525 648128 663444 175638 738583 768983 2816750 2329690 678488 2487928 1 1 1 1 1 1 Ubisemiquinone 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 340090 800964 414194 418567 70587 398345 860332 779686 701769 579777 1 1 1 1 1 1 Urolithin A-3-O-glucuronide 1 1 1 1 1 1 1 1 1 1 361325 1 168360 351737 1 1 1 1 1 1 65847 24138 1 323938 113941 305495 158861 266527 432908 299509 1 1 1 586184 558648 507895 Urolithin C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2419859 1711728 900478 4205325 870020 2101472 4910623 1948575 2485108 1524941 3932773 4174724 5044520 1 1 1 Urolithin C Esi+3.7803338 2884909 1 1120443 2083652 3371835 2895242 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2598599 4656055 1034197 4457526 867804 2139125 4907788 162138 2474313 1560550 1 1 1 1 1 1 Urolithin C Esi+3.7696095 1 1 1 1 1 1 1 1 1 1 2323951 7610125 3520853 2571789 1 1 1 5301651 4372856 4765873 2473139 4723481 859970 3998124 878641 2149413 4990017 200996 2506970 1512260 3840488 4078059 5080096 4128927 5323232 5583434 Uscharidin 3627861 3899675 5401840 3399391 4197569 4685609 4760979 4963014 3623712 3298969 4984501 3380350 5446655 2795454 3840508 3810516 2586196 2845981 3446319 3743342 5228257 3119799 5728867 3238719 2965741 3646859 3418043 2910639 3434073 1490151 2880699 4840570 4114318 4528417 4003264 4669013 Val Ala Gly Esi+10.822999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 432992 283952 50884 357903 128774 135208 96835 345516 39039 190303 1 1 1 1 1 1 Val Ala Gly 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8550472 5828035 2028720 1.52E+07 3.08E+07 7297260 1.01E+07 2912295 7859829 8471344 1 1 1 1 1 1 Val Gly Val 176418 1 416657 251045 107315 276730 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52579 64819 612256 150499 175161 31168 111119 49619 205047 13014 1 1 1 1 1 1 Val Lys Trp 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 484980 160635 66272 893140 381032 37525 146546 980821 855862 762830 1 1 1 1 1 1 Valechlorin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 151590 74870 136034 51543 98000 53641 96489 71926 84467 26157 1 1 1 1 1 1 Valyl-Alanine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 239749 585235 1030965 831640 257815 820766 203386 658566 1084065 706529 1 1 1 1 1 1 Valyl-Lysine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 711974 458047 139200 586397 211187 53166 149428 544254 422667 325819 1 1 1 1 1 1 Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 101360 217011 1 104666 384074 338782 1 123509 252821 143678 335258 322959 327335 1 1 1 Vignatic acid A 1917632 1866905 2012634 1406164 1568006 2026552 1997604 1171620 1812154 1793381 1 1 1 1 1720076 1753629 1550904 1 1 1 921309 835796 257073 1393767 1316905 1130116 538085 481306 1165372 398640 2250478 1892828 1162427 823288 1246089 1151526 Wybutoxine Esi+5.58223 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 142779 341194 582645 522369 239505 256781 573242 123116 647933 84907 1 1 1 875131 691742 625633 Xestospongin C 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1085479 55562 103035 1985033 199038 295232 102046 283375 795735 217895 1 1 1 1 1 1 Ximelagatran 361132 1 346242 179530 191942 272692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 164393 1 162573 184264 57350 1 1 430022 188006 258618 1 1 1 1 1 1 Zanthosimuline 1 1 1 1 1 1 1 1 1 1 1 363272 1 1 1 1 1 127023 187628 180211 187567 32390 141089 1021205 169603 161708 164730 110526 207669 112348 1 1 1 1 1 1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Annotations CAS Number ChEBI ID Compound Name Formula Mass Retention Time Frequency HMP ID KEGG ID LMP ID METLIN ID MS1 Composite Spectrum Score thio-Miltefosine Esi+13.359999 thio-Miltefosine [ C21 H47 N O3 P S, tgt=, overall=54.45, db=54.45, METLIN ID=45197 ] thio-Miltefosine Esi+13.359999 C21 H47 N O3 P S 423.2956 13.359999 10 45197 (446.28, 121017.38)(447.282, 38579.82)(424.3006, 586147.4)(425.3036, 184421.03)(426.1954, 16555.57) 54.45 thio-Miltefosine thio-Miltefosine [ C21 H47 N O3 P S, tgt=, overall=71.45, db=71.45, METLIN ID=45197 ] thio-Miltefosine C21 H47 N O3 P S 423.2911 12.901124 16 45197 (446.2821, 328054.22)(447.2854, 102387.84)(424.2984, 2297420.0)(425.3056, 391710.34)(426.3077, 72854.05)(427.3092, 9750.43)(462.2556, 36358.48)(463.2562, 10710.17)(464.2519, 5907.77) 71.45 pentanamide pentanamide [ C5 H11 N O, tgt=, overall=60.62, db=60.62, Lipid ID=LMFA08010002, KEGG ID=C01842, METLIN ID=36672 ] pentanamide C5 H11 N O 101.0841 0.8852069 29 C01842 LMFA08010002 36672 (102.0891, 177147.1)(103.0919, 14204.06) 60.62 p-Cresol p-Cresol [ C7 H8 O, tgt=, overall=67.66, db=67.66, CAS ID=106-44-5, KEGG ID=C01468, METLIN ID=4236, HMP ID=HMDB01858 ] 106-44-5 p-Cresol C7 H8 O 130.0414 1.787 10 HMDB01858 C01468 4236 (131.0484, 233770.17)(132.0516, 26838.88) 67.66 p-Coumaroylputrescine p-Coumaroylputrescine [ C13 H18 N2 O2, tgt=, overall=57.96, db=57.96, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine C13 H18 N2 O2 234.1348 11.336999 10 C18326 72157 (235.1462, 40042.3)(236.1478, 9485.21) 57.96 p-Chloroacetoacetanilide p-Chloroacetoacetanilide [ C10 H10 Cl N O2, tgt=, overall=55.14, db=55.14, CAS ID=101-92-8, KEGG ID=C14266, METLIN ID=69925 ] 101-92-8 p-Chloroacetoacetanilide C10 H10 Cl N O2 211.0377 5.9800005 15 C14266 69925 (234.0299, 23118.95)(235.0336, 4020.14)(212.0471, 38281.77)(213.0488, 8522.54) 55.14 p,p'-Methoxychlor olefin p,p'-Methoxychlor olefin [ C16 H14 Cl2 O2, tgt=, overall=51.67, db=51.67, CAS ID=2132-70-9, KEGG ID=C14250, METLIN ID=69910 ] 2132-70-9 p,p'-Methoxychlor olefin C16 H14 Cl2 O2 308.0355 0.939 10 C14250 69910 (331.029, 9209.07)(639.0418, 4101.11)(309.0454, 47264.54)(310.0455, 13994.06)(347.0025, 18334.94)(655.0327, 2129.0) 51.67 nor-NOHA Esi+0.96038467 nor-NOHA [ C5 H12 N4 O3, tgt=, overall=84.55, db=84.55, CAS ID=189302-40-7, METLIN ID=44956 ] 189302-40-7 nor-NOHA Esi+0.96038467 C5 H12 N4 O3 176.0928 0.96038467 13 44956 (199.0816, 17132.63)(177.0993, 1364699.8)(178.1048, 96598.03)(179.1066, 8699.89)(215.0515, 14460.68) 84.55 nor-NOHA nor-NOHA [ C5 H12 N4 O3, tgt=, overall=79.66, db=79.66, CAS ID=189302-40-7, METLIN ID=44956 ] 189302-40-7 nor-NOHA C5 H12 N4 O3 176.0914 1.236235 17 44956 (199.0832, 55889.75)(177.0963, 1907828.5)(178.1025, 125532.88)(179.1037, 11724.46)(215.0507, 15762.33)(353.1981, 15958.77)(354.1585, 302.82)(355.006, 2778.67) 79.66 m-Trifluoromethylhippuric acid Esi+11.165693 m-Trifluoromethylhippuric acid [ C10 H8 F3 N O3, tgt=, overall=86.02, db=86.02, CAS ID=17794-48-8, METLIN ID=2682 ] 17794-48-8 m-Trifluoromethylhippuric acid Esi+11.165693 C10 H8 F3 N O3 264.0737 11.165693 13 2682 (265.0795, 124369.28)(266.0822, 17073.22) 86.02 m-Trifluoromethylhippuric acid m-Trifluoromethylhippuric acid [ C10 H8 F3 N O3, tgt=, overall=86.02, db=86.02, CAS ID=17794-48-8, METLIN ID=2682 ] 17794-48-8 m-Trifluoromethylhippuric acid C10 H8 F3 N O3 264.0734 11.431666 15 2682 (265.0795, 124369.28)(266.0822, 17073.22) 86.02 ibopamine ibopamine [ C17 H25 N O4, tgt=, overall=85.25, db=85.25, CAS ID=66195-31-1, METLIN ID=96171, HMP ID=HMDB41906 ] 66195-31-1 ibopamine C17 H25 N O4 307.1808 0.61499995 10 HMDB41906 96171 (330.1679, 18958.13)(308.1879, 240646.8)(309.19, 49628.59)(310.1917, 5576.32) 85.25 gamma-carboxyglutamic acid gamma-carboxyglutamic acid [ C6 H9 N O6, tgt=, overall=71.08, db=71.08, CAS ID=53445-96-8, METLIN ID=96169, HMP ID=HMDB41900 ] 53445-96-8 gamma-carboxyglutamic acid C6 H9 N O6 191.0403 4.133455 33 HMDB41900 96169 (214.032, 98396.9)(215.0329, 4956.2)(216.0335, 10450.89)(192.0516, 29149.51)(193.0494, 1124.19) 71.08 ecdysone palmitate ecdysone palmitate [ C43 H74 O7, tgt=, overall=56.71, db=56.71, Lipid ID=LMST01020036, KEGG ID=C02681, METLIN ID=57692 ] ecdysone palmitate C43 H74 O7 702.5398 23.844307 13 C02681 LMST01020036 57692 (1428.091, 861.99)(703.5479, 19756.93)(704.5563, 10299.24)(1444.0297, 1471.23)(1406.0778, 2518.6) 56.71 dXTP dXTP [ C10 H15 N4 O14 P3, tgt=, overall=88.14, db=88.14, KEGG ID=C01348, METLIN ID=65585 ] dXTP C10 H15 N4 O14 P3 529.9586 0.66200006 10 C01348 65585 (530.9678, 379022.66)(531.9706, 60814.02)(532.9627, 17051.53) 88.14 dTDP-5-dimethyl-L-lyxose dTDP-5-dimethyl-L-lyxose [ C17 H28 N2 O15 P2, tgt=, overall=79.90, db=79.90, CAS ID=, KEGG ID=C12481, METLIN ID=64579 ] dTDP-5-dimethyl-L-lyxose C17 H28 N2 O15 P2 562.0889 5.3914123 17 C12481 64579 (563.1065, 9853.69)(564.1069, 2524.11)(565.1097, 897.61) 79.9 dTDP-3,4-dioxo-2,6-dideoxy-L-glucose dTDP-3,4-dioxo-2,6-dideoxy-L-glucose [ C16 H22 N2 O14 P2, tgt=, overall=69.51, db=69.51, KEGG ID=C17139, METLIN ID=71586 ] dTDP-3,4-dioxo-2,6-dideoxy-L-glucose C16 H22 N2 O14 P2 528.0529 9.783611 18 C17139 71586 (529.0597, 51353.85)(530.0644, 14700.42)(531.0618, 6671.58) 69.51 cis-Murisolinone cis-Murisolinone [ C35 H64 O6, tgt=, overall=38.84, db=38.84, CAS ID=172489-11-1, METLIN ID=95778, HMP ID=HMDB41374 ] 172489-11-1 cis-Murisolinone C35 H64 O6 602.4389 23.789564 16 HMDB41374 95778 (603.4563, 24633.34)(604.46, 10359.5)(605.4544, 7700.27) 38.84 cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid [ C15 H19 N O3, tgt=, overall=85.14, db=85.14, KEGG ID=C15462, METLIN ID=70926 ] cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid C15 H19 N O3 283.1156 5.6938176 11 C15462 70926 (284.1268, 106560.28)(285.1275, 24232.94)(286.1294, 3275.32) 85.14 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene [ C12 H10 O2 S, tgt=, overall=44.95, db=44.95, KEGG ID=C06721, METLIN ID=66503 ] cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene C12 H10 O2 S 218.0432 1.2954 10 C06721 66503 (241.021, 27743.52)(110.0305, 26074.83)(110.534, 1922.13)(219.0482, 162203.66) 44.95 cis-(Z)-Flupenthixol cis-(Z)-Flupenthixol [ C23 H25 F3 N2 O S, tgt=, overall=71.35, db=71.35, CAS ID=53772-82-0, KEGG ID=C11191, METLIN ID=68905 ] 53772-82-0 cis-(Z)-Flupenthixol C23 H25 F3 N2 O S 434.166 12.305 10 C11191 68905 (435.1723, 419530.3)(436.1751, 112923.16) 71.35 beta-Hydroxyacteoside beta-Hydroxyacteoside [ C29 H36 O16, tgt=, overall=62.11, db=62.11, KEGG ID=C17528, METLIN ID=71760 ] beta-Hydroxyacteoside C29 H36 O16 674.2497 6.6810007 10 C17528 71760 (338.1319, 16971.38)(338.6398, 5016.46) 62.11 beta-D-Galactopyranosyl-(1-4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1-6)-D-mannose beta-D-Galactopyranosyl-(1-4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1-6)-D-mannose [ C18 H33 N O15, tgt=, overall=61.89, db=61.89, CAS ID=, METLIN ID=95643, HMP ID=HMDB41224 ] beta-D-Galactopyranosyl-(1-4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1-6)-D-mannose C18 H33 N O15 520.1999 6.0464277 14 HMDB41224 95643 (521.2202, 30215.92)(522.2048, 1542.56)(523.2249, 4426.75) 61.89 benzyl 4-(1,3-dioxoisoindolin-2-yl)-2',2'-dimethyl-3',5-dioxo-2',3',4,5-tetrahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-1'(9a'H)-carboxylate benzyl 4-(1,3-dioxoisoindolin-2-yl)-2',2'-dimethyl-3',5-dioxo-2',3',4,5-tetrahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-1'(9a'H)-carboxylate [ C31 H25 N3 O7, tgt=, overall=78.53, db=78.53, METLIN ID=96321 ] benzyl 4-(1,3-dioxoisoindolin-2-yl)-2',2'-dimethyl-3',5-dioxo-2',3',4,5-tetrahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-1'(9a'H)-carboxylate C31 H25 N3 O7 568.196 7.1382008 15 96321 (569.2036, 43210.89)(570.2054, 14016.74)(571.2065, 7763.38) 78.53 b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] [ C50 H82 O23, tgt=, overall=59.14, db=59.14, CAS ID=145594-56-5, METLIN ID=89836, HMP ID=HMDB34306 ] 145594-56-5 b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] C50 H82 O23 1072.5107 14.865999 10 HMDB34306 89836 (1073.5127, 88654.29)(1074.5157, 54287.18) 59.14 alpha-Ionol O-[arabinosyl-(1-6)-glucoside] alpha-Ionol O-[arabinosyl-(1-6)-glucoside] [ C24 H40 O10, tgt=, overall=57.77, db=57.77, CAS ID=, METLIN ID=93385, HMP ID=HMDB38732 ] alpha-Ionol O-[arabinosyl-(1-6)-glucoside] C24 H40 O10 488.2605 10.427001 10 HMDB38732 93385 (511.2436, 8337.33)(512.2632, 1803.62)(245.1306, 2283.82)(489.2702, 42154.61)(490.2705, 17941.95) 57.77 alpha-Amyrin cerotate Esi+21.080252 alpha-Amyrin cerotate [ C56 H100 O2, tgt=, overall=66.86, db=66.86, CAS ID=307319-21-7, METLIN ID=91771, HMP ID=HMDB36744 ] 307319-21-7 alpha-Amyrin cerotate Esi+21.080252 C56 H100 O2 804.7715 21.080252 12 HMDB36744 91771 (805.7798, 9071.17)(806.781, 6883.78)(807.7764, 438.77) 66.86 alpha-Amyrin cerotate alpha-Amyrin cerotate [ C56 H100 O2, tgt=, overall=64.18, db=64.18, CAS ID=307319-21-7, METLIN ID=91771, HMP ID=HMDB36744 ] 307319-21-7 alpha-Amyrin cerotate C56 H100 O2 804.7708 24.130758 21 HMDB36744 91771 (805.7771, 12844.42)(806.7799, 8085.93)(807.7704, 3384.61) 64.18 a-L-Fucopyranosyl-(1-2)-b-D-galactopyranosyl-(1-2)-D-xylose a-L-Fucopyranosyl-(1-2)-b-D-galactopyranosyl-(1-2)-D-xylose [ C17 H30 O14, tgt=, overall=81.16, db=81.16, CAS ID=130136-27-5, METLIN ID=95641, HMP ID=HMDB41222 ] 130136-27-5 a-L-Fucopyranosyl-(1-2)-b-D-galactopyranosyl-(1-2)-D-xylose C17 H30 O14 458.1661 1.787533 15 HMDB41222 95641 (481.156, 3662.17)(459.1706, 46292.98)(460.1735, 12551.93)(461.1723, 5194.0) 81.16 [6]-Gingerdiol 5-acetate [6]-Gingerdiol 5-acetate [ C19 H30 O5, tgt=, overall=74.29, db=74.29, CAS ID=143519-16-8, METLIN ID=95052, HMP ID=HMDB40567 ] 143519-16-8 [6]-Gingerdiol 5-acetate C19 H30 O5 355.2384 10.959545 11 HMDB40567 95052 (356.243, 747206.7)(357.2481, 109585.52) 74.29 [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol [ C45 H38 O16, tgt=, overall=73.72, db=73.72, CAS ID=25713-96-6, METLIN ID=93741, HMP ID=HMDB39144 ] 25713-96-6 [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol C45 H38 O16 851.2426 22.716997 10 HMDB39144 93741 (852.2502, 6535.52)(853.2517, 3516.51)(854.2471, 1791.08) 73.72 Zanthosimuline Zanthosimuline [ C20 H23 N O2, tgt=, overall=76.51, db=76.51, CAS ID=155416-20-9, METLIN ID=94880, HMP ID=HMDB40368 ] 155416-20-9 Zanthosimuline C20 H23 N O2 309.171 8.120715 14 HMDB40368 94880 (310.1794, 91309.49)(311.1823, 14515.35) 76.51 Ximelagatran Ximelagatran [ C24 H35 N5 O5, tgt=, overall=54.38, db=54.38, CAS ID=192939-46-1, METLIN ID=85547, HMP ID=HMDB15603 ] 192939-46-1 Ximelagatran C24 H35 N5 O5 473.274 8.2386675 12 HMDB15603 85547 (474.2679, 106723.65)(475.2724, 19548.0) 54.38 Xestospongin C Xestospongin C [ C28 H50 N2 O2, tgt=, overall=44.98, db=44.98, CAS ID=88903-69-9, METLIN ID=62944 ] 88903-69-9 Xestospongin C C28 H50 N2 O2 463.4168 8.997001 10 62944 (464.4245, 290564.3)(465.4276, 34267.02)(466.438, 14257.16) 44.98 Wybutoxine Esi+5.58223 Wybutoxine [ C16 H20 N6 O7, tgt=, overall=76.96, db=76.96, CAS ID=36238-44-5, METLIN ID=93724, HMP ID=HMDB39126 ] 36238-44-5 Wybutoxine Esi+5.58223 C16 H20 N6 O7 408.138 5.58223 13 HMDB39126 93724 (409.1465, 53430.43)(410.1499, 11013.35)(411.1478, 7180.91) 76.96 Vignatic acid A Vignatic acid A [ C30 H39 N3 O7, tgt=, overall=96.85, db=96.85, CAS ID=181485-19-8, METLIN ID=89402, HMP ID=HMDB33599 ] 181485-19-8 Vignatic acid A C30 H39 N3 O7 575.2597 8.068758 29 HMDB33599 89402 (576.268, 95019.7)(577.2704, 28576.45)(578.2737, 5917.15)(579.2622, 1362.51) 96.85 Vanillin 3-(L-menthoxy)propane-1,2-diol acetal Vanillin 3-(L-menthoxy)propane-1,2-diol acetal [ C21 H32 O5, tgt=, overall=87.16, db=87.16, CAS ID=180964-47-0, METLIN ID=88525, HMP ID=HMDB32553 ] 180964-47-0 Vanillin 3-(L-menthoxy)propane-1,2-diol acetal C21 H32 O5 381.247 10.958727 11 HMDB32553 88525 (382.2597, 50452.62)(383.2634, 14443.93)(384.2571, 2951.45) 87.16 Valyl-Lysine Valyl-Lysine [ C11 H23 N3 O3, tgt=, overall=77.46, db=77.46, CAS ID=, METLIN ID=86024, HMP ID=HMDB29132 ] Valyl-Lysine C11 H23 N3 O3 267.1544 10.82 10 HMDB29132 86024 (268.1609, 96735.5)(269.1645, 14427.6)(270.1564, 2110.5) 77.46 Valyl-Alanine Valyl-Alanine [ C8 H16 N2 O3, tgt=, overall=55.80, db=55.80, CAS ID=, METLIN ID=86012, HMP ID=HMDB29120 ] Valyl-Alanine C8 H16 N2 O3 188.1144 0.8230001 10 HMDB29120 86012 (211.1066, 147435.89)(189.1245, 366013.9)(190.1443, 20307.06) 55.8 Valechlorin Valechlorin [ C22 H31 Cl O8, tgt=, overall=47.26, db=47.26, CAS ID=51771-49-4, METLIN ID=95478, HMP ID=HMDB41045 ] 51771-49-4 Valechlorin C22 H31 Cl O8 458.1737 23.751001 10 HMDB41045 95478 (230.0886, 231.88)(459.1805, 4233.41)(460.1816, 1069.3) 47.26 Val Lys Trp Val Lys Trp [ C22 H33 N5 O4, tgt=, overall=99.44, db=99.44, METLIN ID=23179 ] Val Lys Trp C22 H33 N5 O4 448.2799 15.407 10 23179 (449.2871, 140015.62)(450.2899, 38828.2)(451.2935, 7030.89) 99.44 Val Gly Val Val Gly Val [ C12 H23 N3 O4, tgt=, overall=55.33, db=55.33, METLIN ID=23531 ] Val Gly Val C12 H23 N3 O4 273.1659 7.037332 15 23531 (274.1735, 24536.38)(275.1752, 4924.97)(276.1725, 1585.54) 55.33 Val Ala Gly Esi+10.822999 Val Ala Gly [ C10 H19 N3 O4, tgt=, overall=53.13, db=53.13, METLIN ID=16070 ] Val Ala Gly Esi+10.822999 C10 H19 N3 O4 267.1172 10.822999 10 16070 (268.1244, 59965.18)(269.1246, 9688.31) 53.13 Val Ala Gly Val Ala Gly [ C10 H19 N3 O4, tgt=, overall=72.68, db=72.68, METLIN ID=16070 ] Val Ala Gly C10 H19 N3 O4 245.1091 4.451 10 16070 (246.1423, 2574045.2)(247.1477, 224706.39)(248.1491, 29577.52) 72.68 Uscharidin Uscharidin [ C29 H38 O9, tgt=, overall=86.24, db=86.24, CAS ID=24321-47-9, KEGG ID=C08883, METLIN ID=67242 ] 24321-47-9 Uscharidin C29 H38 O9 530.2532 23.763885 36 C08883 67242 (531.2614, 220272.84)(532.2649, 75212.04)(533.2611, 16129.71)(534.2589, 3121.35) 86.24 Urolithin C Esi+3.7803338 Urolithin C [ C13 H8 O5, tgt=, overall=83.95, db=83.95, CAS ID=, METLIN ID=86097, HMP ID=HMDB29218 ] Urolithin C Esi+3.7803338 C13 H8 O5 244.0363 3.7803338 15 HMDB29218 86097 (267.0242, 36403.8)(245.0437, 593983.56)(246.0471, 76387.53) 83.95 Urolithin C Esi+3.7696095 Urolithin C [ C13 H8 O5, tgt=, overall=83.95, db=83.95, CAS ID=, METLIN ID=86097, HMP ID=HMDB29218 ] Urolithin C Esi+3.7696095 C13 H8 O5 244.0389 3.7696095 23 HMDB29218 86097 (267.0242, 36403.8)(268.027, 6859.07)(123.029, 37534.25)(245.0437, 593983.56)(246.0471, 76387.53) 83.95 Urolithin C Urolithin C [ C13 H8 O5, tgt=, overall=53.17, db=53.17, CAS ID=, METLIN ID=86097, HMP ID=HMDB29218 ] Urolithin C C13 H8 O5 244.0388 3.7769227 13 HMDB29218 86097 (267.0243, 49461.92)(268.0275, 9844.18)(245.042, 1668941.8)(246.0474, 112965.25) 53.17 Urolithin A-3-O-glucuronide Urolithin A-3-O-glucuronide [ C19 H16 O10, tgt=, overall=65.84, db=65.84, CAS ID=, METLIN ID=86101, HMP ID=HMDB29222 ] Urolithin A-3-O-glucuronide C19 H16 O10 421.0964 1.2306001 15 HMDB29222 86101 (422.1081, 25468.82)(423.1108, 6507.33)(424.1015, 3955.36) 65.84 Ubisemiquinone Ubisemiquinone [ C59 H90 O4, tgt=, overall=52.03, db=52.03, CAS ID=27696-12-4, METLIN ID=6506, HMP ID=HMDB02139 ] 27696-12-4 Ubisemiquinone C59 H90 O4 862.6776 16.996 10 HMDB02139 6506 (885.6699, 257156.6)(886.6732, 150515.52)(863.684, 195800.77)(864.6884, 111275.36)(865.6894, 28053.68) 52.03 Tyrosyl-Proline Tyrosyl-Proline [ C14 H18 N2 O4, tgt=, overall=80.14, db=80.14, CAS ID=, METLIN ID=86005, HMP ID=HMDB29113 ] Tyrosyl-Proline C14 H18 N2 O4 278.126 15.864 10 HMDB29113 86005 (301.1158, 290537.53)(302.1187, 58590.68)(279.136, 445284.2)(280.1395, 94151.19)(281.1413, 13925.22)(317.0887, 34946.28)(318.0926, 8704.27) 80.14 Tyramine glucuronide Tyramine glucuronide [ C14 H19 N O7, tgt=, overall=82.57, db=82.57, CAS ID=27972-85-6, KEGG ID=C03033, METLIN ID=61650, HMP ID=HMDB10328 ] 27972-85-6 Tyramine glucuronide C14 H19 N O7 335.0996 4.4360003 10 HMDB10328 C03033 61650 (336.1063, 150746.1)(337.1088, 24642.86) 82.57 Tyr Met Asp Tyr Met Asp [ C18 H25 N3 O7 S, tgt=, overall=61.92, db=61.92, METLIN ID=23313 ] Tyr Met Asp C18 H25 N3 O7 S 427.1424 5.7820005 10 23313 (450.1332, 16774.28)(428.1482, 32045.64)(429.1541, 9081.22) 61.92 Tyr Asn Ser Tyr Asn Ser [ C16 H22 N4 O7, tgt=, overall=88.46, db=88.46, METLIN ID=23492 ] Tyr Asn Ser C16 H22 N4 O7 404.1287 7.1257834 23 23492 (405.1369, 57808.64)(406.1436, 13062.05)(407.1401, 1314.54) 88.46 Tubulosine Tubulosine [ C29 H37 N3 O3, tgt=, overall=79.37, db=79.37, CAS ID=2632-29-3, KEGG ID=C09248, METLIN ID=64422 ] 2632-29-3 Tubulosine C29 H37 N3 O3 492.3064 15.379 10 C09248 64422 (493.3141, 314320.97)(494.3171, 100192.89)(495.3197, 26190.99) 79.37 Tuberoside J Tuberoside J [ C39 H64 O14, tgt=, overall=54.00, db=54.00, CAS ID=373647-08-6, METLIN ID=93972, HMP ID=HMDB39396 ] 373647-08-6 Tuberoside J C39 H64 O14 756.4297 24.157745 36 HMDB39396 93972 (757.437, 10308.5)(758.4447, 6678.74)(759.4504, 3494.45) 54 Tsugaric acid C Tsugaric acid C [ C32 H50 O5, tgt=, overall=51.48, db=51.48, CAS ID=267649-96-7, METLIN ID=90791, HMP ID=HMDB35510 ] 267649-96-7 Tsugaric acid C C32 H50 O5 558.3321 14.570002 10 HMDB35510 90791 (280.1727, 31517.72)(280.6768, 13971.27) 51.48 Tropisetron Tropisetron [ C17 H20 N2 O2, tgt=, overall=73.38, db=73.38, CAS ID=89565-68-4, KEGG ID=C13666, METLIN ID=69620 ] 89565-68-4 Tropisetron C17 H20 N2 O2 284.1533 10.537001 10 C13666 69620 (285.1604, 54883.31)(286.1646, 14926.46)(287.154, 5428.35) 73.38 Triphenylphosphine oxide Triphenylphosphine oxide [ C18 H15 O P, tgt=, overall=39.84, db=39.84, CAS ID=791-28-6, METLIN ID=64889 ] 791-28-6 Triphenylphosphine oxide C18 H15 O P 278.0889 1.7640002 10 64889 (301.0835, 16831.21)(302.073, 8046.18)(579.1921, 1421.92)(279.0994, 31825.66)(280.0464, 4939.55) 39.84 Trimethadione Trimethadione [ C6 H9 N O3, tgt=, overall=85.22, db=85.22, CAS ID=127-48-0, METLIN ID=85367, HMP ID=HMDB14491 ] 127-48-0 Trimethadione C6 H9 N O3 143.0578 1.933 10 HMDB14491 85367 (166.0469, 239200.2)(167.0495, 14665.61)(144.0644, 57535.65) 85.22 Trilobolide Trilobolide [ C27 H38 O10, tgt=, overall=69.74, db=69.74, CAS ID=50657-07-3, KEGG ID=C09563, METLIN ID=67805 ] 50657-07-3 Trilobolide C27 H38 O10 522.2493 8.407813 16 C09563 67805 (523.2528, 25587.68)(524.2558, 9322.52) 69.74 Tridodecylamine Esi+19.624466 Tridodecylamine [ C36 H75 N, tgt=, overall=98.14, db=98.14, CAS ID=102-87-4, METLIN ID=92632, HMP ID=HMDB37822 ] 102-87-4 Tridodecylamine Esi+19.624466 C36 H75 N 521.5889 19.624466 28 HMDB37822 92632 (522.5964, 118010.69)(523.6002, 47071.14)(524.6035, 11495.03)(525.6119, 1646.83) 98.14 Tridodecylamine Tridodecylamine [ C36 H75 N, tgt=, overall=90.89, db=90.89, CAS ID=102-87-4, METLIN ID=92632, HMP ID=HMDB37822 ] 102-87-4 Tridodecylamine C36 H75 N 521.5892 19.614 10 HMDB37822 92632 (522.5961, 111505.79)(523.6002, 53303.47)(524.6013, 8173.86)(525.6032, 870.82) 90.89 Tridecanamide Tridecanamide [ C13 H27 N O, tgt=, overall=81.54, db=81.54, Lipid ID=LMFA08010012, METLIN ID=97432 ] Tridecanamide C13 H27 N O 213.2093 15.536 10 LMFA08010012 97432 (236.1962, 3885.11)(214.2157, 142718.08)(215.2194, 25635.29) 81.54 Tri-N-acetylchitotriose Tri-N-acetylchitotriose [ C24 H41 N3 O16, tgt=, overall=58.58, db=58.58, CAS ID=38864-21-0, METLIN ID=58520, HMP ID=HMDB06698 ] 38864-21-0 Tri-N-acetylchitotriose C24 H41 N3 O16 644.2826 15.508 10 HMDB06698 58520 (645.2875, 82326.04)(646.2839, 31168.71)(647.2855, 13649.65) 58.58 TrHA TrHA [ C23 H34 O2, tgt=, overall=77.08, db=77.08, Lipid ID=LMFA01030853, METLIN ID=74389 ] TrHA C23 H34 O2 342.2569 11.08577 13 LMFA01030853 74389 (365.2429, 101805.87)(366.2459, 23779.95)(367.2442, 5983.42)(343.2641, 16644.96)(381.2255, 59403.73)(382.2315, 15949.95) 77.08 Tiaprost Esi+6.3990006 Tiaprost [ C20 H30 O6 S, tgt=, overall=92.37, db=92.37, CAS ID=71116-82-0, METLIN ID=96518 ] 71116-82-0 Tiaprost Esi+6.3990006 C20 H30 O6 S 415.2063 6.3990006 18 96518 (416.2086, 104934.95)(417.2121, 24358.98)(418.2111, 6257.07) 92.37 Tiaprost Tiaprost [ C20 H30 O6 S, tgt=, overall=72.50, db=72.50, CAS ID=71116-82-0, METLIN ID=96518 ] 71116-82-0 Tiaprost C20 H30 O6 S 420.1561 6.396776 18 96518 (421.1657, 92399.32)(422.1695, 20734.29)(423.1646, 24605.64) 72.5 Threoninyl-Leucine Threoninyl-Leucine [ C10 H20 N2 O4, tgt=, overall=80.19, db=80.19, CAS ID=, METLIN ID=85958, HMP ID=HMDB29065 ] Threoninyl-Leucine C10 H20 N2 O4 254.1246 7.518 10 HMDB29065 85958 (255.1314, 94418.97)(256.1342, 16014.77) 80.19 Thr Thr Gly Esi+7.3714128 Thr Thr Gly [ C10 H19 N3 O6, tgt=, overall=80.48, db=80.48, METLIN ID=23360 ] Thr Thr Gly Esi+7.3714128 C10 H19 N3 O6 294.1512 7.3714128 17 23360 (295.1602, 43618.12)(296.1641, 9512.73)(297.1648, 2378.9) 80.48 Thr Thr Gly Thr Thr Gly [ C10 H19 N3 O6, tgt=, overall=75.87, db=75.87, METLIN ID=23360 ] Thr Thr Gly C10 H19 N3 O6 294.1498 10.809538 13 23360 (295.1593, 145534.98)(296.1624, 28746.23)(297.1613, 6468.48) 75.87 Thr Glu Tyr Esi+5.9490004 Thr Glu Tyr [ C18 H25 N3 O8, tgt=, overall=24.79, db=24.79, METLIN ID=22490 ] Thr Glu Tyr Esi+5.9490004 C18 H25 N3 O8 411.1634 5.9490004 10 22490 (434.1497, 7628.28)(435.1488, 3114.77)(436.1578, 574.74)(412.1697, 13993.81)(413.1753, 4468.03)(450.1308, 23698.4) 24.79 Thr Glu Tyr Thr Glu Tyr [ C18 H25 N3 O8, tgt=, overall=96.16, db=96.16, METLIN ID=22490 ] Thr Glu Tyr C18 H25 N3 O8 411.1603 6.195905 21 22490 (434.1522, 183116.19)(435.1553, 38714.43)(436.1577, 8801.19)(412.1715, 28952.4)(413.1762, 7780.78)(414.1749, 1189.28)(450.1248, 58710.33)(451.1303, 12047.13) 96.16 Thiourocanic acid Esi+1.9739443 Thiourocanic acid [ C6 H6 N2 O2 S, tgt=, overall=71.17, db=71.17, CAS ID=, KEGG ID=C05571, METLIN ID=63494 ] Thiourocanic acid Esi+1.9739443 C6 H6 N2 O2 S 170.0164 1.9739443 18 C05571 63494 (193.0074, 71565.92)(171.0225, 2544724.2)(172.0286, 93784.79) 71.17 Thiourocanic acid Thiourocanic acid [ C6 H6 N2 O2 S, tgt=, overall=67.94, db=67.94, CAS ID=, KEGG ID=C05571, METLIN ID=63494 ] Thiourocanic acid C6 H6 N2 O2 S 170.0152 1.9710001 25 C05571 63494 (193.0059, 68374.96)(194.0188, 15285.33)(171.0201, 2103760.5)(172.0261, 80697.62)(173.0295, 15237.98) 67.94 Talatizamine Talatizamine [ C24 H39 N O5, tgt=, overall=77.35, db=77.35, CAS ID=20501-56-8, KEGG ID=C08713, METLIN ID=67147 ] 20501-56-8 Talatizamine C24 H39 N O5 443.2657 8.795751 12 C08713 67147 (444.2727, 32203.25)(445.2736, 9071.15) 77.35 Tafluprost ethyl amide Tafluprost ethyl amide [ C24 H33 F2 N O4, tgt=, overall=75.46, db=75.46, CAS ID=1185851-52-8, METLIN ID=96555 ] 1185851-52-8 Tafluprost ethyl amide C24 H33 F2 N O4 459.2183 12.875 10 96555 (460.2267, 101440.02)(461.23, 33840.56) 75.46 TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] [ C65 H98 O6, tgt=, overall=59.04, db=59.04, Lipid ID=LMGL03016672, METLIN ID=102520 ] TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] C65 H98 O6 974.7394 23.828999 10 LMGL03016672 102520 (997.7309, 11954.2)(998.7359, 8891.77)(975.7461, 13225.15)(976.7491, 8797.4)(1013.7004, 20203.47)(1014.7035, 14392.05) 59.04 TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] [ C65 H100 O6, tgt=, overall=57.35, db=57.35, Lipid ID=LMGL03016671, METLIN ID=102519 ] TG(18:4(6Z,9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6] C65 H100 O6 976.7474 23.785997 10 LMGL03016671 102519 (999.7407, 10431.38)(1000.7458, 6945.08)(489.3599, 740.57)(977.7499, 9627.47)(978.7526, 6011.96)(1015.7132, 19157.23)(1016.7183, 12095.82) 57.35 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] Esi+23.74885 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] [ C61 H98 O6, tgt=, overall=58.92, db=58.92, Lipid ID=LMGL03016609, METLIN ID=102457 ] TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] Esi+23.74885 C61 H98 O6 926.7427 23.74885 13 LMGL03016609 102457 (949.7282, 31058.26)(950.7307, 19705.24)(951.7398, 26527.82)(952.7435, 15227.64)(927.7531, 30409.47)(928.7558, 19130.34)(929.7687, 12001.8)(965.6985, 51081.82)(966.7022, 33381.93) 58.92 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] [ C61 H98 O6, tgt=, overall=58.92, db=58.92, Lipid ID=LMGL03016609, METLIN ID=102457 ] TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso6] C61 H98 O6 926.7395 23.722 10 LMGL03016609 102457 (949.7273, 31686.27)(950.7291, 19469.38)(927.7499, 36219.45)(928.7536, 22502.67)(965.6985, 51081.82)(966.7022, 33381.93) 58.92 TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:3(8Z,11Z,14Z))[iso6] TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:3(8Z,11Z,14Z))[iso6] [ C61 H100 O6, tgt=, overall=56.03, db=56.03, Lipid ID=LMGL03016608, METLIN ID=102456 ] TG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/20:3(8Z,11Z,14Z))[iso6] C61 H100 O6 928.7507 23.774 10 LMGL03016608 102456 (951.7396, 26165.17)(952.7435, 16137.39)(929.7609, 20781.51)(930.7643, 12023.49)(967.713, 46980.18)(968.7167, 29208.63) 56.03 TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] Esi+23.744663 TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] [ C57 H98 O6, tgt=, overall=43.57, db=43.57, Lipid ID=LMGL03016094, METLIN ID=101942 ] TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] Esi+23.744663 C57 H98 O6 878.7346 23.744663 15 LMGL03016094 101942 (901.7283, 36611.04)(902.7314, 23029.27)(879.735, 36936.87)(880.7386, 20445.11)(881.7476, 28918.28)(882.7523, 16166.29)(883.7426, 27123.96)(884.7439, 15741.8)(917.6932, 41214.38)(918.6959, 25924.97)(919.7058, 84416.98)(920.7096, 51627.01)(921.7209, 77844.77)(922.7257, 44265.67) 43.57 TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] [ C57 H98 O6, tgt=, overall=46.62, db=46.62, Lipid ID=LMGL03016094, METLIN ID=101942 ] TG(17:2(9Z,12Z)/18:3(9Z,12Z,15Z)/19:1(9Z))[iso6] C57 H98 O6 878.7343 23.781164 24 LMGL03016094 101942 (901.7283, 36611.04)(902.7314, 23029.27)(879.7367, 42933.91)(880.7407, 25192.64)(881.7441, 25569.29)(882.7466, 13402.9)(883.7252, 14340.46)(884.7275, 8886.93)(917.6987, 63628.55)(918.7025, 37335.2)(919.7064, 43691.84)(920.7104, 24659.47)(921.7268, 56441.52) 46.62 TG(15:0/19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] TG(15:0/19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] [ C59 H100 O6, tgt=, overall=49.55, db=49.55, Lipid ID=LMGL03015264, METLIN ID=101112 ] TG(15:0/19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] C59 H100 O6 904.7455 23.769186 16 LMGL03015264 101112 (905.7503, 35671.88)(906.7564, 21311.27)(943.7113, 76454.87)(944.716, 46119.77) 49.55 TG(15:0/18:2(9Z,12Z)/19:1(9Z))[iso6] TG(15:0/18:2(9Z,12Z)/19:1(9Z))[iso6] [ C55 H100 O6, tgt=, overall=56.28, db=56.28, Lipid ID=LMGL03015170, METLIN ID=101018 ] TG(15:0/18:2(9Z,12Z)/19:1(9Z))[iso6] C55 H100 O6 878.7206 23.737 10 LMGL03015170 101018 (879.7385, 42922.83)(880.7425, 24603.04) 56.28 TG(14:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] TG(14:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] [ C59 H98 O6, tgt=, overall=45.05, db=45.05, Lipid ID=LMGL03014516, METLIN ID=100371 ] TG(14:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] C59 H98 O6 902.7348 23.73467 15 LMGL03014516 100371 (925.7259, 42769.28)(926.7385, 29153.76)(927.7475, 46904.05)(928.7493, 28031.27)(929.7662, 23287.78)(930.7729, 12438.11)(931.7477, 27131.46)(932.7498, 16868.51)(903.7317, 51424.12)(904.7361, 31433.89)(905.7459, 46320.56)(906.7503, 26301.7)(941.6972, 93066.28)(942.7004, 61228.08)(943.7102, 84797.23)(944.7146, 48194.83)(945.7247, 41237.0)(946.7324, 21445.36) 45.05 TG(14:0/18:2(9Z,12Z)/22:3(10Z,13Z,16Z))[iso6] TG(14:0/18:2(9Z,12Z)/22:3(10Z,13Z,16Z))[iso6] [ C57 H100 O6, tgt=, overall=58.53, db=58.53, Lipid ID=LMGL03014397, METLIN ID=100252 ] TG(14:0/18:2(9Z,12Z)/22:3(10Z,13Z,16Z))[iso6] C57 H100 O6 880.7488 23.786339 15 LMGL03014397 100252 (903.7354, 44695.82)(904.7392, 27051.86)(905.7477, 34694.04)(906.7527, 18633.21)(907.7622, 21371.4)(908.7681, 12358.98)(881.7506, 27972.52)(882.7537, 14858.7)(883.7253, 15957.88)(884.7227, 9647.69)(919.7138, 87797.07)(920.7181, 52692.58) 58.53 Sultopride Sultopride [ C17 H26 N2 O4 S, tgt=, overall=91.97, db=91.97, CAS ID=53583-79-2, KEGG ID=C11708, METLIN ID=69167 ] 53583-79-2 Sultopride C17 H26 N2 O4 S 365.1512 7.7770004 15 C11708 69167 (366.1618, 14056.56)(731.3133, 40409.82)(732.3163, 13957.35)(733.3151, 6966.34) 91.97 Sulfamoxole Esi+4.4203005 Sulfamoxole [ C11 H13 N3 O3 S, tgt=, overall=67.37, db=67.37, CAS ID=729-99-7, METLIN ID=85585, HMP ID=HMDB15688 ] 729-99-7 Sulfamoxole Esi+4.4203005 C11 H13 N3 O3 S 289.0517 4.4203005 20 HMDB15688 85585 (290.0589, 219054.16)(291.0638, 34312.46)(292.0689, 4567.83) 67.37 Sulfamerazine Esi+1.8299232 Sulfamerazine [ C11 H12 N4 O2 S, tgt=, overall=68.60, db=68.60, CAS ID=127-79-7, METLIN ID=44260 ] 127-79-7 Sulfamerazine Esi+1.8299232 C11 H12 N4 O2 S 264.0684 1.8299232 13 44260 (287.0626, 89524.32)(551.1318, 6635.06)(552.1309, 3644.06)(553.1103, 3577.55)(265.0748, 1556419.5)(266.0817, 98939.33)(267.0803, 27779.41)(268.0104, 24842.5)(269.0193, 5970.98)(303.0366, 24543.47)(304.0381, 8112.92)(529.1528, 52599.24)(530.155, 18209.59) 68.6 Sulfamerazine Sulfamerazine [ C11 H12 N4 O2 S, tgt=, overall=57.80, db=57.80, CAS ID=127-79-7, METLIN ID=44260 ] 127-79-7 Sulfamerazine C11 H12 N4 O2 S 264.0709 1.5854093 22 44260 (287.0603, 55450.56)(551.1291, 13038.05)(265.0726, 1855864.9)(266.079, 118299.91)(267.077, 21269.28)(303.0425, 43185.47)(567.0878, 5221.54)(529.1484, 21009.85)(530.1481, 7490.05)(531.1448, 2588.9) 57.8 Sulfadimethoxine Sulfadimethoxine [ C12 H14 N4 O4 S, tgt=, overall=59.88, db=59.88, CAS ID=122-11-2, KEGG ID=D01142, METLIN ID=43480 ] 122-11-2 Sulfadimethoxine C12 H14 N4 O4 S 310.0768 5.554 10 D01142 43480 (311.08, 29891.93)(312.0897, 6558.81) 59.88 Succinic anhydride Succinic anhydride [ C4 H4 O3, tgt=, overall=81.94, db=81.94, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 Succinic anhydride C4 H4 O3 100.0165 1.0364999 16 C19524 24050 (223.0131, 638.07)(101.0225, 169935.94)(102.0253, 9603.45) 81.94 Stepronin Stepronin [ C10 H11 N O4 S2, tgt=, overall=83.86, db=83.86, CAS ID=72324-18-6, METLIN ID=85515, HMP ID=HMDB15492 ] 72324-18-6 Stepronin C10 H11 N O4 S2 290.0366 6.7716002 15 HMDB15492 85515 (291.0457, 12719.07)(292.0479, 2304.82)(293.0504, 1682.83) 83.86 Starch acetate Starch acetate [ C12 H18 O9, tgt=, overall=61.96, db=61.96, CAS ID=, METLIN ID=86570, HMP ID=HMDB29891 ] Starch acetate C12 H18 O9 328.0717 4.4207783 18 HMDB29891 86570 (329.085, 14091.29)(330.0871, 3319.39)(331.0841, 2902.84) 61.96 Spisulosine Spisulosine [ C18 H39 N O, tgt=, overall=97.56, db=97.56, Lipid ID=LMSP01080032, METLIN ID=53932 ] Spisulosine C18 H39 N O 285.3029 12.712999 10 LMSP01080032 53932 (286.3098, 237889.06)(287.313, 45482.55)(288.3147, 6732.55) 97.56 Sphingofungin B Esi+11.181333 Sphingofungin B [ C20 H39 N O6, tgt=, overall=70.02, db=70.02, Lipid ID=LMSP01080062, METLIN ID=53962 ] Sphingofungin B Esi+11.181333 C20 H39 N O6 389.2813 11.181333 15 LMSP01080062 53962 (412.2599, 24500.89)(390.2831, 72300.66)(391.2865, 19833.59) 70.02 Sphingofungin B Sphingofungin B [ C20 H39 N O6, tgt=, overall=81.78, db=81.78, Lipid ID=LMSP01080062, METLIN ID=53962 ] Sphingofungin B C20 H39 N O6 389.2761 10.96061 18 LMSP01080062 53962 (412.2586, 16993.05)(413.2541, 3508.11)(414.2515, 3375.01)(390.2833, 78164.34)(391.286, 21683.76)(392.2872, 6442.87) 81.78 Spectinomycin adenylate Spectinomycin adenylate [ C24 H36 N7 O13 P, tgt=, overall=62.39, db=62.39, CAS ID=27544-31-6, KEGG ID=C03580, METLIN ID=2477 ] 27544-31-6 Spectinomycin adenylate C24 H36 N7 O13 P 683.1942 22.167662 21 C03580 2477 (684.2026, 11949.35)(685.203, 7658.62)(686.2016, 6421.47) 62.39 Sparfloxacin Sparfloxacin [ C19 H22 F2 N4 O3, tgt=, overall=93.70, db=93.70, CAS ID=110871-86-8, KEGG ID=C07662, METLIN ID=66707 ] 110871-86-8 Sparfloxacin C19 H22 F2 N4 O3 392.1649 5.5533175 22 C07662 66707 (197.0927, 3051.57)(393.172, 377660.88)(394.1753, 73866.66)(395.1788, 15704.99) 93.7 Soyasaponin aa Esi+13.734999 Soyasaponin aa [ C53 H82 O21, tgt=, overall=73.75, db=73.75, CAS ID=157263-01-9, METLIN ID=94996, HMP ID=HMDB40505 ] 157263-01-9 Soyasaponin aa Esi+13.734999 C53 H82 O21 1076.5006 13.734999 10 HMDB40505 94996 (1077.529, 174797.44)(1078.5302, 112053.02)(1079.528, 56040.68) 73.75 Soyasaponin aa Soyasaponin aa [ C53 H82 O21, tgt=, overall=87.59, db=87.59, CAS ID=157263-01-9, METLIN ID=94996, HMP ID=HMDB40505 ] 157263-01-9 Soyasaponin aa C53 H82 O21 1054.5345 15.053999 10 HMDB40505 94996 (528.2754, 121862.8)(528.7764, 58542.02)(529.2762, 28403.55)(529.775, 6972.13)(1055.5446, 247673.9)(1056.5465, 151246.6)(1057.5477, 72320.35)(1058.5511, 31468.15)(539.2617, 35523.07)(539.7623, 18827.44) 87.59 Sorafenib Sorafenib [ C21 H16 Cl F3 N4 O3, tgt=, overall=56.55, db=56.55, CAS ID=284461-73-0, METLIN ID=85195 ] 284461-73-0 Sorafenib C21 H16 Cl F3 N4 O3 464.0904 1.7995003 12 85195 (951.1481, 2780.58)(465.0946, 48477.07)(466.0981, 12486.09) 56.55 Sophorapterocarpan A Sophorapterocarpan A [ C20 H20 O4, tgt=, overall=63.35, db=63.35, Lipid ID=LMPK12070008, METLIN ID=48097 ] Sophorapterocarpan A C20 H20 O4 324.1377 7.4849997 10 LMPK12070008 48097 (325.1443, 275090.9)(326.1473, 25973.07) 63.35 Simulanoquinoline Simulanoquinoline [ C37 H34 N2 O7, tgt=, overall=60.66, db=60.66, CAS ID=155416-22-1, METLIN ID=94891, HMP ID=HMDB40379 ] 155416-22-1 Simulanoquinoline C37 H34 N2 O7 618.234 7.3368454 13 HMDB40379 94891 (310.1259, 14295.53)(310.6276, 4101.61)(311.1307, 22548.74) 60.66 Sildenafil Sildenafil [ C22 H30 N6 O4 S, tgt=, overall=83.56, db=83.56, CAS ID=139755-83-2, KEGG ID=C07259, METLIN ID=44407, HMP ID=HMDB05039 ] 139755-83-2 Sildenafil C22 H30 N6 O4 S 496.181 6.1361775 17 HMDB05039 C07259 44407 (497.1961, 64094.62)(498.1984, 17827.13)(499.1982, 9345.42) 83.56 Ser Gln Gln Ser Gln Gln [ C13 H23 N5 O7, tgt=, overall=61.03, db=61.03, METLIN ID=23394 ] Ser Gln Gln C13 H23 N5 O7 361.156 1.1998498 20 23394 (384.1431, 21267.97)(385.1444, 7915.93)(386.1329, 20682.87)(362.1623, 24005.04)(363.1658, 8733.86)(364.1558, 24351.79)(365.1615, 5511.13)(366.1386, 571.91)(400.1263, 29300.95)(401.1288, 7199.23)(402.1169, 2792.61) 61.03 Ser Arg Arg Ser Arg Arg [ C15 H31 N9 O5, tgt=, overall=44.08, db=44.08, METLIN ID=23218 ] Ser Arg Arg C15 H31 N9 O5 417.2429 0.982 10 23218 (440.2312, 28481.25)(441.232, 9461.63)(418.2501, 34012.06)(419.2499, 12079.06)(456.2284, 4393.65) 44.08 Selenocysteine Selenocysteine [ C3 H7 N O2 Se, tgt=, overall=57.25, db=57.25, CAS ID=3614-08-2, KEGG ID=C02432, METLIN ID=3292, HMP ID=HMDB03288 ] 8/2/3614 Selenocysteine C3 H7 N O2 Se 184.951 0.76909083 11 HMDB03288 C02432 3292 (185.959, 192029.94)(186.96, 8051.34) 57.25 Secobarbital Secobarbital [ C12 H18 N2 O3, tgt=, overall=92.50, db=92.50, CAS ID=76-73-3, KEGG ID=, METLIN ID=43331 ] 76-73-3 Secobarbital C12 H18 N2 O3 238.1321 11.054362 33 43331 (261.1209, 333224.78)(262.1243, 56967.03)(263.1305, 15782.93)(120.0769, 4671.97)(239.1425, 101192.05)(240.1455, 18614.92)(241.1512, 5960.39)(277.0937, 42862.23)(278.102, 7363.01) 92.5 Scutianine F Scutianine F [ C38 H45 N5 O5, tgt=, overall=88.23, db=88.23, CAS ID=64309-19-9, KEGG ID=C10014, METLIN ID=68093 ] 64309-19-9 Scutianine F C38 H45 N5 O5 651.3426 6.9365606 25 C10014 68093 (345.6581, 2657.34)(346.1575, 1552.49)(326.6819, 3462.03)(327.184, 1977.92)(327.6852, 666.56)(652.3483, 43795.68)(653.3502, 16150.51)(654.3518, 5118.88)(337.6699, 39926.83)(338.1699, 16351.68)(338.6736, 4218.38) 88.23 Schleicherastatin 5 Esi+22.60823 Schleicherastatin 5 [ C29 H48 O3, tgt=, overall=85.89, db=85.89, CAS ID=256445-58-6, METLIN ID=91034, HMP ID=HMDB35804 ] 256445-58-6 Schleicherastatin 5 Esi+22.60823 C29 H48 O3 444.3616 22.60823 22 HMDB35804 91034 (445.3697, 16476.34)(446.3713, 6348.59)(447.3729, 1245.79)(448.3759, 323.8) 85.89 Schleicherastatin 5 Esi+21.802217 Schleicherastatin 5 [ C29 H48 O3, tgt=, overall=87.31, db=87.31, CAS ID=256445-58-6, METLIN ID=91034, HMP ID=HMDB35804 ] 256445-58-6 Schleicherastatin 5 Esi+21.802217 C29 H48 O3 444.3616 21.802217 29 HMDB35804 91034 (445.3677, 31869.3)(446.371, 12850.58)(447.3714, 3560.36) 87.31 Schleicherastatin 5 Esi+21.798998 Schleicherastatin 5 [ C29 H48 O3, tgt=, overall=73.02, db=73.02, CAS ID=256445-58-6, METLIN ID=91034, HMP ID=HMDB35804 ] 256445-58-6 Schleicherastatin 5 Esi+21.798998 C29 H48 O3 444.3625 21.798998 10 HMDB35804 91034 (445.3673, 31676.2)(446.371, 12399.44) 73.02 Schleicherastatin 5 Schleicherastatin 5 [ C29 H48 O3, tgt=, overall=87.34, db=87.34, CAS ID=256445-58-6, METLIN ID=91034, HMP ID=HMDB35804 ] 256445-58-6 Schleicherastatin 5 C29 H48 O3 444.3601 21.803919 33 HMDB35804 91034 (445.3677, 32808.48)(446.371, 13203.34)(447.3714, 3683.13) 87.34 Saxitoxin Saxitoxin [ C10 H17 N7 O4, tgt=, overall=97.17, db=97.17, CAS ID=35523-89-8, KEGG ID=C13757, METLIN ID=69686 ] 35523-89-8 Saxitoxin C10 H17 N7 O4 321.1158 2.1167498 16 C13757 69686 (322.1233, 328625.3)(323.1265, 52686.7)(324.1269, 8764.73) 97.17 Sarothralin Sarothralin [ C31 H34 O8, tgt=, overall=52.31, db=52.31, CAS ID=96624-40-7, KEGG ID=C09969, METLIN ID=68055 ] 96624-40-7 Sarothralin C31 H34 O8 534.2264 23.757998 10 C09969 68055 (557.2236, 671.76)(535.2364, 3755.9)(536.2409, 1310.98) 52.31 Sarmentoside B Sarmentoside B [ C34 H48 O13, tgt=, overall=86.72, db=86.72, CAS ID=, METLIN ID=43771 ] Sarmentoside B C34 H48 O13 343.142 7.629666 15 43771 (344.1527, 17617.86)(687.2984, 74259.05)(688.3015, 26602.31)(689.2995, 11269.01) 86.72 Saphenic acid methyl ester Saphenic acid methyl ester [ C16 H14 N2 O3, tgt=, overall=52.80, db=52.80, KEGG ID=C12118, METLIN ID=69317 ] Saphenic acid methyl ester C16 H14 N2 O3 282.1 20.436169 18 C12118 69317 (283.1075, 10049.38)(284.1135, 3905.22) 52.8 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate Esi+4.862929 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate [ C11 H10 O3 S, tgt=, overall=52.28, db=52.28, CAS ID=55764-31-3, METLIN ID=94144, HMP ID=HMDB39585 ] 55764-31-3 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate Esi+4.862929 C11 H10 O3 S 244.0174 4.862929 14 HMDB39585 94144 (245.0221, 43788.63)(246.0195, 8166.0)(247.019, 4146.51) 52.28 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate Esi+11.038077 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate [ C11 H10 O3 S, tgt=, overall=58.02, db=58.02, CAS ID=55764-31-3, METLIN ID=94144, HMP ID=HMDB39585 ] 55764-31-3 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate Esi+11.038077 C11 H10 O3 S 222.0367 11.038077 13 HMDB39585 94144 (223.0434, 26861.53)(224.0414, 6701.33)(225.0376, 5302.66) 58.02 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate [ C11 H10 O3 S, tgt=, overall=69.52, db=69.52, CAS ID=55764-31-3, METLIN ID=94144, HMP ID=HMDB39585 ] 55764-31-3 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate C11 H10 O3 S 244.0174 4.514091 11 HMDB39585 94144 (245.0213, 86904.55)(246.0303, 11368.65)(247.0194, 6906.23) 69.52 S,S-Dimethyl-beta-propiothetin S,S-Dimethyl-beta-propiothetin [ C5 H11 O2 S, tgt=, overall=73.26, db=73.26, CAS ID=7314-30-9, KEGG ID=C04022, METLIN ID=66099 ] 7314-30-9 S,S-Dimethyl-beta-propiothetin C5 H11 O2 S 135.049 4.1123996 15 C04022 66099 (136.0564, 2557090.0)(137.0645, 110911.72)(138.0649, 5171.2) 73.26 Ruscopine Ruscopine [ C16 H26 N4 O2, tgt=, overall=61.32, db=61.32, CAS ID=3912-65-0, KEGG ID=C08510, METLIN ID=67031 ] 3912-65-0 Ruscopine C16 H26 N4 O2 306.209 8.489692 13 C08510 67031 (329.1975, 13415.77)(330.19, 3918.73)(154.1124, 4396.99)(307.2176, 4873.1)(308.2188, 2017.5) 61.32 Roxatidine acetate Roxatidine acetate [ C19 H28 N2 O4, tgt=, overall=51.49, db=51.49, CAS ID=78628-28-1, METLIN ID=85590, HMP ID=HMDB15695 ] 78628-28-1 Roxatidine acetate C19 H28 N2 O4 348.2062 8.833307 13 HMDB15695 85590 (371.1901, 21163.68)(372.1931, 7030.52)(373.1888, 3459.31)(349.2085, 45577.95)(350.2116, 12252.2)(387.1634, 36299.14)(388.1655, 9103.74)(389.1725, 7701.27) 51.49 Ritipenem acoxil Esi+3.22755 Ritipenem acoxil [ C13 H16 N2 O8 S, tgt=, overall=66.21, db=66.21, KEGG ID=C14295, METLIN ID=69946 ] Ritipenem acoxil Esi+3.22755 C13 H16 N2 O8 S 360.0618 3.22755 20 C14295 69946 (383.0522, 47405.32)(384.0533, 10324.86)(361.0728, 25276.68)(362.0765, 5535.06)(363.072, 1105.95)(399.0279, 3098.33)(759.0905, 3437.27)(760.0902, 1026.32)(761.0921, 1790.29) 66.21 Rifamycin Z Rifamycin Z [ C35 H41 N O11, tgt=, overall=68.69, db=68.69, CAS ID=79486-49-0, KEGG ID=C14723, METLIN ID=63722 ] 79486-49-0 Rifamycin Z C35 H41 N O11 651.2728 13.673002 10 C14723 63722 (652.2798, 172132.66)(653.282, 60512.98)(654.2742, 25781.03)(690.2297, 4880.64) 68.69 Rhizocticin B Rhizocticin B [ C16 H31 N6 O7 P, tgt=, overall=81.37, db=81.37, CAS ID=, KEGG ID=C17940, METLIN ID=63577 ] Rhizocticin B C16 H31 N6 O7 P 450.1996 6.664155 26 C17940 63577 (226.1163, 4407.86)(451.2088, 195909.86)(452.2124, 48291.13)(453.2139, 12634.93) 81.37 Randilongin Randilongin [ C41 H72 O3, tgt=, overall=92.96, db=92.96, CAS ID=92533-57-8, METLIN ID=93823, HMP ID=HMDB39232 ] 92533-57-8 Randilongin C41 H72 O3 629.5757 22.53578 36 HMDB39232 93823 (630.5842, 20061.74)(631.5869, 8957.17)(632.5901, 2171.62) 92.96 R-ipsdienol R-ipsdienol [ C10 H16 O, tgt=, overall=47.75, db=47.75, Lipid ID=LMPR0102010026, METLIN ID=102877 ] R-ipsdienol C10 H16 O 152.119 1.0373847 13 LMPR0102010026 102877 (153.1262, 44151.3)(191.0812, 3714655.0)(192.0872, 177259.39) 47.75 Quinoline yellow Quinoline yellow [ C18 H11 N O2, tgt=, overall=56.91, db=56.91, CAS ID=8004-92-0, METLIN ID=92458, HMP ID=HMDB37615 ] 8004-92-0 Quinoline yellow C18 H11 N O2 273.0757 4.8590674 15 HMDB37615 92458 (274.0832, 37731.45)(275.0906, 6258.92) 56.91 Quercetin 3-rhamnoside-3'-sulfate Quercetin 3-rhamnoside-3'-sulfate [ C21 H20 O14 S, tgt=, overall=75.55, db=75.55, Lipid ID=LMPK12112279, METLIN ID=50695 ] Quercetin 3-rhamnoside-3'-sulfate C21 H20 O14 S 528.052 10.174044 24 LMPK12112279 50695 (529.061, 59072.58)(530.0648, 18052.02)(531.0626, 8071.28)(532.0673, 1641.8) 75.55 Quasiprotopanaxatriol Quasiprotopanaxatriol [ C30 H50 O3, tgt=, overall=55.81, db=55.81, CAS ID=, METLIN ID=95916, HMP ID=HMDB41533 ] Quasiprotopanaxatriol C30 H50 O3 475.4006 22.541 23 HMDB41533 95916 (476.4073, 5876.96)(477.4059, 1730.16)(478.4108, 665.95)(952.8443, 1083.64) 55.81 QYNAD QYNAD [ C25 H35 N7 O11, tgt=, overall=66.71, db=66.71, CAS ID=290814-98-1, METLIN ID=58531, HMP ID=HMDB06730 ] 290814-98-1 QYNAD C25 H35 N7 O11 609.238 14.557001 10 HMDB06730 58531 (632.2375, 7217.51)(633.2091, 6758.49)(610.2488, 1264478.0)(611.2555, 248117.9)(612.2578, 68543.05) 66.71 Pyro-L-glutaminyl-L-glutamine Esi+0.7897499 Pyro-L-glutaminyl-L-glutamine [ C10 H15 N3 O5, tgt=, overall=69.57, db=69.57, CAS ID=109481-23-4, METLIN ID=93820, HMP ID=HMDB39229 ] 109481-23-4 Pyro-L-glutaminyl-L-glutamine Esi+0.7897499 C10 H15 N3 O5 257.1022 0.7897499 36 HMDB39229 93820 (280.0873, 737193.94)(281.0924, 55203.01)(537.1958, 17385.24)(258.1064, 2982424.5)(259.1133, 145390.64)(260.1171, 37515.72)(296.0641, 144308.64)(297.0746, 29384.38)(298.0691, 13693.33) 69.57 Pyro-L-glutaminyl-L-glutamine Pyro-L-glutaminyl-L-glutamine [ C10 H15 N3 O5, tgt=, overall=65.89, db=65.89, CAS ID=109481-23-4, METLIN ID=93820, HMP ID=HMDB39229 ] 109481-23-4 Pyro-L-glutaminyl-L-glutamine C10 H15 N3 O5 257.1025 1.4540001 10 HMDB39229 93820 (280.0922, 461634.0)(281.0922, 80366.17)(537.1914, 2132.77)(296.0655, 145191.94)(297.077, 30053.94) 65.89 Pyrazinemethanethiol Esi+15.861362 Pyrazinemethanethiol [ C5 H6 N2 S, tgt=, overall=65.60, db=65.60, CAS ID=59021-02-2, METLIN ID=91335, HMP ID=HMDB36186 ] 59021-02-2 Pyrazinemethanethiol Esi+15.861362 C5 H6 N2 S 148.0071 15.861362 11 HMDB36186 91335 (149.0119, 172202.84)(150.0151, 16704.38)(151.0198, 4516.16) 65.6 Pyrantel Pyrantel [ C11 H14 N2 S, tgt=, overall=70.85, db=70.85, CAS ID=15686-83-6, KEGG ID=C07409, METLIN ID=2191 ] 15686-83-6 Pyrantel C11 H14 N2 S 206.0848 3.7918072 31 C07409 2191 (229.0762, 165935.22)(230.0788, 23453.13)(231.0752, 1858.16)(207.0924, 186291.11)(208.095, 26030.39)(209.0982, 3062.46) 70.85 Ptelatoside A Ptelatoside A [ C19 H26 O10, tgt=, overall=50.14, db=50.14, CAS ID=90899-20-0, METLIN ID=88555, HMP ID=HMDB32600 ] 90899-20-0 Ptelatoside A C19 H26 O10 436.1313 6.3984127 17 HMDB32600 88555 (437.1385, 16656.63)(438.1409, 4421.69)(439.1463, 4470.06) 50.14 Prupaside Prupaside [ C27 H36 O12, tgt=, overall=48.85, db=48.85, CAS ID=126882-52-8, METLIN ID=93562, HMP ID=HMDB38951 ] 126882-52-8 Prupaside C27 H36 O12 552.2227 7.1317277 33 HMDB38951 93562 (553.2298, 87812.25)(554.2331, 24525.15)(555.2256, 51014.35)(556.2272, 13221.84)(557.2246, 8050.99)(558.2104, 2949.8) 48.85 Prostalidin A Prostalidin A [ C21 H14 O8, tgt=, overall=50.90, db=50.90, CAS ID=73461-17-3, KEGG ID=C10877, METLIN ID=68648 ] 73461-17-3 Prostalidin A C21 H14 O8 411.0967 5.9165387 13 C10877 68648 (412.1036, 8660.02)(413.1122, 3780.77)(414.1052, 1450.15) 50.9 Prostaglandin D2-d9 Prostaglandin D2-d9 [ C20 H23 D9 O5, tgt=, overall=92.69, db=92.69, METLIN ID=96462 ] Prostaglandin D2-d9 C20 H23 D9 O5 361.2828 10.366522 23 96462 (384.2712, 71661.32)(385.2747, 16545.42)(362.2899, 195207.69)(363.2942, 48095.46)(364.2961, 7697.92) 92.69 Prolyl-Lysine Prolyl-Lysine [ C11 H21 N3 O3, tgt=, overall=91.75, db=91.75, CAS ID=, METLIN ID=85917, HMP ID=HMDB29022 ] Prolyl-Lysine C11 H21 N3 O3 243.1579 9.703458 24 HMDB29022 85917 (266.1467, 345574.06)(267.1496, 60269.84)(268.1477, 8384.06)(244.1675, 132599.92)(245.1699, 21585.24)(246.1753, 3053.1)(282.1239, 19140.43)(283.1286, 6742.13)(284.1242, 2666.66) 91.75 Pro Tyr Val Pro Tyr Val [ C19 H27 N3 O5, tgt=, overall=56.21, db=56.21, METLIN ID=21052 ] Pro Tyr Val C19 H27 N3 O5 377.1952 11.9140005 10 21052 (400.1847, 37308.23)(401.1903, 18919.94)(378.2035, 79716.86)(379.2138, 20308.69)(416.1534, 3111.69)(417.159, 1017.09) 56.21 Pro Pro Val Pro Pro Val [ C15 H25 N3 O4, tgt=, overall=81.21, db=81.21, METLIN ID=22893 ] Pro Pro Val C15 H25 N3 O4 328.2108 18.007998 10 22893 (329.2182, 116882.53)(330.2218, 33833.68)(331.2284, 4659.16) 81.21 Pro Pro Asn Esi+5.2347775 Pro Pro Asn [ C14 H22 N4 O5, tgt=, overall=97.34, db=97.34, METLIN ID=22094 ] Pro Pro Asn Esi+5.2347775 C14 H22 N4 O5 343.1868 5.2347775 18 22094 (344.1934, 80992.32)(345.1968, 14273.46)(346.1968, 3234.74) 97.34 Pro Pro Asn Esi+5.2009997 Pro Pro Asn [ C14 H22 N4 O5, tgt=, overall=91.19, db=91.19, METLIN ID=22094 ] Pro Pro Asn Esi+5.2009997 C14 H22 N4 O5 343.1868 5.2009997 12 22094 (344.1945, 59046.36)(345.1969, 11391.35)(346.1974, 2262.55) 91.19 Pro Pro Asn Pro Pro Asn [ C14 H22 N4 O5, tgt=, overall=97.34, db=97.34, METLIN ID=22094 ] Pro Pro Asn C14 H22 N4 O5 343.1875 5.262667 15 22094 (344.1934, 80992.32)(345.1968, 14273.46)(346.1968, 3234.74) 97.34 Pro Pro Pro Pro [ C10 H16 N2 O3, tgt=, overall=68.70, db=68.70, METLIN ID=23801 ] Pro Pro C10 H16 N2 O3 212.1167 6.666695 23 23801 (213.1258, 32550.48)(214.1287, 4485.87)(215.1128, 3589.11) 68.7 Pro Gln His Pro Gln His [ C16 H24 N6 O5, tgt=, overall=52.99, db=52.99, METLIN ID=20932 ] Pro Gln His C16 H24 N6 O5 380.1796 12.634001 10 20932 (381.1863, 21481.11)(382.1942, 8023.97) 52.99 Pro Cys Trp Pro Cys Trp [ C19 H24 N4 O4 S, tgt=, overall=72.39, db=72.39, METLIN ID=22811 ] Pro Cys Trp C19 H24 N4 O4 S 404.1513 2.646 10 22811 (427.1385, 17718.02)(428.1423, 4226.2)(405.159, 72275.8)(406.1605, 15174.27) 72.39 Prenyl-L-cysteine Prenyl-L-cysteine [ C8 H15 N O2 S, tgt=, overall=49.19, db=49.19, KEGG ID=C06751, METLIN ID=66519 ] Prenyl-L-cysteine C8 H15 N O2 S 189.0825 4.951 10 C06751 66519 (212.0686, 30438.96)(213.0725, 3092.5)(190.0911, 19912.38) 49.19 Precorrin 4 Esi+6.995 Precorrin 4 [ C44 H52 N4 O17, tgt=, overall=70.39, db=70.39, CAS ID=, KEGG ID=C06407, METLIN ID=63956 ] Precorrin 4 Esi+6.995 C44 H52 N4 O17 942.3793 6.995 10 C06407 63956 (472.1973, 63528.56)(472.7, 30297.0)(473.1975, 10926.38) 70.39 Precorrin 4 Esi+24.101 Precorrin 4 [ C44 H52 N4 O17, tgt=, overall=47.29, db=47.29, CAS ID=, KEGG ID=C06407, METLIN ID=63956 ] Precorrin 4 Esi+24.101 C44 H52 N4 O17 925.3585 24.101 10 C06407 63956 (926.3712, 2620.19)(927.3721, 1679.3) 47.29 Precorrin 4 Precorrin 4 [ C44 H52 N4 O17, tgt=, overall=72.17, db=72.17, CAS ID=, KEGG ID=C06407, METLIN ID=63956 ] Precorrin 4 C44 H52 N4 O17 942.3786 6.991 10 C06407 63956 (472.1973, 63528.56)(472.7, 30297.0)(473.1975, 10926.38)(473.7017, 2751.29) 72.17 Precorrin 2 Precorrin 2 [ C42 H48 N4 O16, tgt=, overall=67.76, db=67.76, CAS ID=82542-92-5, KEGG ID=C02463, METLIN ID=63941 ] 82542-92-5 Precorrin 2 C42 H48 N4 O16 898.3546 6.8696656 15 C02463 63941 (450.1847, 57734.15)(450.6861, 25857.25)(451.2009, 17581.96) 67.76 Portulacaxanthin III Portulacaxanthin III [ C11 H12 N2 O6, tgt=, overall=70.89, db=70.89, CAS ID=135545-99-2, KEGG ID=C08566, METLIN ID=67069 ] 135545-99-2 Portulacaxanthin III C11 H12 N2 O6 268.0664 10.080237 21 C08566 67069 (135.0402, 2410.55)(269.0755, 27414.33)(270.0795, 4309.92)(271.0729, 2117.29) 70.89 Polyfungin B (Nystatin A1, 10-deoxy-35-O-(2,6-dideoxy-L-ribo-hexopyranosyl)-) Polyfungin B (Nystatin A1, 10-deoxy-35-O-(2,6-dideoxy-L-ribo-hexopyranosyl)-) [ C53 H85 N O19, tgt=, overall=73.02, db=73.02, CAS ID=37371-05-4, METLIN ID=1620 ] 37371-05-4 Polyfungin B (Nystatin A1, 10-deoxy-35-O-(2,6-dideoxy-L-ribo-hexopyranosyl)-) C53 H85 N O19 1083.542 8.652667 15 1620 (542.7774, 46739.71)(543.2768, 20104.33)(543.7814, 9056.04) 73.02 Polyethylene, oxidized Esi+1.231154 Polyethylene, oxidized [ C12 H20 O5, tgt=, overall=93.96, db=93.96, CAS ID=68441-17-8, METLIN ID=88485, HMP ID=HMDB32472 ] 68441-17-8 Polyethylene, oxidized Esi+1.231154 C12 H20 O5 261.1572 1.231154 13 HMDB32472 88485 (262.1651, 479586.06)(263.1674, 81132.25)(264.1636, 12665.96) 93.96 Polyethylene, oxidized Polyethylene, oxidized [ C12 H20 O5, tgt=, overall=98.42, db=98.42, CAS ID=68441-17-8, METLIN ID=88485, HMP ID=HMDB32472 ] 68441-17-8 Polyethylene, oxidized C12 H20 O5 261.1569 1.2270001 10 HMDB32472 88485 (262.1649, 351058.12)(263.1675, 52521.69)(264.1678, 9388.33)(523.2944, 2690.67) 98.42 Polidocanol Esi+16.905 Polidocanol [ C30 H62 O10, tgt=, overall=96.01, db=96.01, CAS ID=3055-99-0, KEGG ID=C13493, METLIN ID=69582 ] 3055-99-0 Polidocanol Esi+16.905 C30 H62 O10 599.4616 16.905 10 C13493 69582 (600.4682, 47984.11)(601.4716, 16194.03)(602.4696, 3884.41) 96.01 Polidocanol Polidocanol [ C30 H62 O10, tgt=, overall=52.30, db=52.30, CAS ID=3055-99-0, KEGG ID=C13493, METLIN ID=69582 ] 3055-99-0 Polidocanol C30 H62 O10 604.4221 14.265001 10 C13493 69582 (605.428, 67423.58)(606.4256, 41026.58)(607.4238, 10612.47) 52.3 Pizotyline-N-glucuronide Pizotyline-N-glucuronide [ C25 H30 N O6 S, tgt=, overall=82.39, db=82.39, CAS ID=77101-40-7, METLIN ID=2037 ] 77101-40-7 Pizotyline-N-glucuronide C25 H30 N O6 S 494.1613 1.5628184 11 2037 (495.1669, 25481.52)(496.1682, 7450.47)(497.1722, 3497.6) 82.39 Pisumsaponin I Pisumsaponin I [ C51 H80 O21, tgt=, overall=73.82, db=73.82, CAS ID=333334-36-4, METLIN ID=93040, HMP ID=HMDB38316 ] 333334-36-4 Pisumsaponin I C51 H80 O21 1028.5247 14.923002 10 HMDB38316 93040 (515.2678, 416892.8)(515.7691, 238003.12)(516.2701, 88633.21)(516.7713, 23062.03)(1029.5264, 1562812.2)(1030.5344, 592828.6)(1031.5342, 302476.94)(1032.5356, 107894.0)(1033.5356, 29623.72)(526.2571, 91711.33)(526.7589, 44481.28)(527.2592, 24503.06)(527.7627, 7593.82) 73.82 Piretanide glucuronide Piretanide glucuronide [ C23 H26 N2 O11 S, tgt=, overall=67.51, db=67.51, CAS ID=102623-20-1, METLIN ID=1980 ] 102623-20-1 Piretanide glucuronide C23 H26 N2 O11 S 538.1315 5.9189997 10 1980 (539.1371, 20971.5)(540.1401, 6719.7)(541.1389, 3448.21) 67.51 Pirbuterol Pirbuterol [ C12 H20 N2 O3, tgt=, overall=95.66, db=95.66, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ] 38677-81-5 Pirbuterol C12 H20 N2 O3 240.1489 12.66754 13 C07807 66744 (241.1553, 107301.34)(242.1584, 18102.05)(243.1615, 3280.45) 95.66 Pipotiazine Pipotiazine [ C24 H33 N3 O3 S2, tgt=, overall=62.03, db=62.03, CAS ID=39860-99-6, METLIN ID=1965 ] 39860-99-6 Pipotiazine C24 H33 N3 O3 S2 475.1932 0.9840001 10 1965 (238.6012, 599.5)(476.2029, 34747.18)(477.2071, 10944.63) 62.03 Physalin K Physalin K [ C28 H30 O12, tgt=, overall=39.50, db=39.50, CAS ID=76045-35-7, METLIN ID=89866, HMP ID=HMDB34347 ] 76045-35-7 Physalin K C28 H30 O12 558.1758 4.698499 12 HMDB34347 89866 (581.1655, 12218.24)(582.1742, 8219.66)(583.1708, 3545.92)(559.184, 10687.91)(560.187, 5551.52)(561.1844, 2828.79)(597.1452, 3634.1)(598.1425, 2796.45) 39.5 Phosphoguanidinoacetate Phosphoguanidinoacetate [ C3 H8 N3 O5 P, tgt=, overall=45.03, db=45.03, CAS ID=5115-19-5, KEGG ID=C03166, METLIN ID=6976, HMP ID=HMDB03705 ] 5115-19-5 Phosphoguanidinoacetate C3 H8 N3 O5 P 197.0177 3.2893853 13 HMDB03705 C03166 6976 (417.0172, 8523.13)(198.0267, 31055.62)(433.0001, 23369.63)(434.0061, 7617.69) 45.03 Phosphocreatine Phosphocreatine [ C4 H10 N3 O5 P, tgt=, overall=39.72, db=39.72, CAS ID=67-07-2, KEGG ID=C02305, METLIN ID=326 ] 7/2/1967 Phosphocreatine C4 H10 N3 O5 P 211.0343 6.481 10 C02305 326 (234.0275, 43613.75)(235.0303, 8418.13)(212.0421, 34411.57)(213.0417, 9864.87) 39.72 Phlegmarine Esi+11.069538 Phlegmarine [ C16 H30 N2, tgt=, overall=72.00, db=72.00, CAS ID=66834-87-5, KEGG ID=C09892, METLIN ID=67991 ] 66834-87-5 Phlegmarine Esi+11.069538 C16 H30 N2 267.2664 11.069538 13 C09892 67991 (268.2734, 48633.3)(269.2771, 12381.35) 72 Phlegmarine Phlegmarine [ C16 H30 N2, tgt=, overall=62.85, db=62.85, CAS ID=66834-87-5, KEGG ID=C09892, METLIN ID=67991 ] 66834-87-5 Phlegmarine C16 H30 N2 267.2653 10.849 10 C09892 67991 (268.2719, 72580.16)(269.2767, 13584.92) 62.85 Phenylmercuric Acetate Phenylmercuric Acetate [ C8 H8 Hg O2, tgt=, overall=67.97, db=67.97, CAS ID=62-38-4, KEGG ID=C11151, METLIN ID=44147 ] 62-38-4 Phenylmercuric Acetate C8 H8 Hg O2 349.045 2.6354613 13 C11151 44147 (350.0516, 29708.93)(351.0564, 6247.45)(352.0536, 4029.56) 67.97 Phenylacetylglycine dimethylamide Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, tgt=, overall=97.39, db=97.39, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ] 6/5/3738 Phenylacetylglycine dimethylamide C12 H16 N2 O2 237.1469 9.067 10 C12958 69515 (238.1543, 77007.9)(239.1572, 11900.07)(240.1592, 991.53) 97.39 Phenothrin Phenothrin [ C23 H26 O3, tgt=, overall=79.55, db=79.55, CAS ID=26002-80-2, KEGG ID=C14387, METLIN ID=70021 ] 26002-80-2 Phenothrin C23 H26 O3 372.1723 18.019 10 C14387 70021 (373.1787, 35987.54)(374.1818, 9155.63) 79.55 Phencyclidine Phencyclidine [ C17 H25 N, tgt=, overall=81.89, db=81.89, CAS ID=77-10-1, KEGG ID=C07575, METLIN ID=66688 ] 10/1/1977 Phencyclidine C17 H25 N 243.1955 8.447853 27 C07575 66688 (244.2039, 554335.6)(245.2067, 95949.93)(246.2132, 19386.3) 81.89 Phe Phe Phe Phe Phe Phe [ C27 H29 N3 O4, tgt=, overall=93.58, db=93.58, METLIN ID=16469 ] Phe Phe Phe C27 H29 N3 O4 459.2132 11.461999 10 16469 (460.2225, 128971.44)(461.226, 39762.63)(462.226, 11756.69) 93.58 Phe Arg Arg Phe Arg Arg [ C21 H35 N9 O4, tgt=, overall=64.68, db=64.68, METLIN ID=22020 ] Phe Arg Arg C21 H35 N9 O4 477.2829 14.003 10 22020 (500.2712, 2022694.9)(501.2785, 316480.88)(239.6439, 1047.27)(977.563, 34661.54)(978.569, 22993.21)(478.2896, 3445837.2)(479.2971, 503366.5)(480.2991, 110194.09)(481.2984, 16470.96)(955.5805, 61764.0)(956.5848, 40123.06)(957.59, 18311.13) 64.68 Phaclofen Esi+1.7938461 Phaclofen [ C9 H13 Cl N O3 P, tgt=, overall=57.63, db=57.63, CAS ID=114012-12-3, METLIN ID=374 ] 114012-12-3 Phaclofen Esi+1.7938461 C9 H13 Cl N O3 P 249.0331 1.7938461 13 374 (272.0185, 22381.61)(521.0945, 2397.05)(522.1073, 1589.36)(250.0385, 51383.64)(251.0474, 14414.58)(252.0315, 3286.98) 57.63 Phaclofen Phaclofen [ C9 H13 Cl N O3 P, tgt=, overall=59.12, db=59.12, CAS ID=114012-12-3, METLIN ID=374 ] 114012-12-3 Phaclofen C9 H13 Cl N O3 P 249.033 1.796 15 374 (272.0193, 30010.18)(273.0118, 2585.5)(274.0108, 1798.62)(250.0391, 69481.6)(251.0483, 16135.23)(252.0334, 2689.31) 59.12 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] [ C49 H59 O28, tgt=, overall=49.35, db=49.35, Lipid ID=LMPK12010369, METLIN ID=47136 ] Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] C49 H59 O28 1112.3447 24.307001 10 LMPK12010369 47136 (1113.3501, 1829.49)(1114.3606, 1902.48)(1115.3689, 1364.1) 49.35 Periandrin III Periandrin III [ C42 H64 O16, tgt=, overall=98.53, db=98.53, CAS ID=74256-70-5, METLIN ID=94081, HMP ID=HMDB39512 ] 74256-70-5 Periandrin III C42 H64 O16 868.3827 8.159437 30 HMDB39512 94081 (435.1989, 214694.14)(435.7013, 96022.69)(436.2012, 31960.07)(436.7022, 6593.49) 98.53 Peonidin-3-galactoside Peonidin-3-galactoside [ C22 H22 O11, tgt=, overall=22.58, db=22.58, CAS ID=, METLIN ID=86091, HMP ID=HMDB29210 ] Peonidin-3-galactoside C22 H22 O11 439.1105 1.564 10 HMDB29210 86091 (462.1117, 70569.55)(440.1194, 19500.35)(441.1173, 8794.63) 22.58 Penicillenic acid Penicillenic acid [ C9 H12 N2 O4 S, tgt=, overall=58.76, db=58.76, CAS ID=10250-99-4, KEGG ID=C11747, METLIN ID=69194 ] 10250-99-4 Penicillenic acid C9 H12 N2 O4 S 244.053 1.1570952 21 C11747 69194 (267.0455, 320234.3)(268.0485, 41770.07)(269.0318, 165514.38)(511.1031, 15426.92)(512.107, 5614.59)(245.0638, 202595.45)(246.0662, 27655.02)(247.0529, 284506.25)(248.0556, 38200.47)(283.019, 81272.22)(284.0159, 15899.35)(285.0099, 24783.53)(286.0122, 5879.67)(527.0841, 18763.51)(528.0864, 7756.19)(529.0769, 4538.15)(489.1247, 27884.78)(490.1286, 7160.67)(491.1087, 8873.35)(492.1196, 2694.97) 58.76 Penconazole Penconazole [ C13 H15 Cl2 N3, tgt=, overall=46.24, db=46.24, CAS ID=66246-88-6, KEGG ID=C18801, METLIN ID=72569 ] 66246-88-6 Penconazole C13 H15 Cl2 N3 300.0823 4.699273 11 C18801 72569 (301.0954, 39538.66)(302.0977, 7225.72)(303.0912, 6626.56) 46.24 Patuletin 3,3'-di-O-sulfate Patuletin 3,3'-di-O-sulfate [ C16 H12 O14 S2, tgt=, overall=73.01, db=73.01, Lipid ID=LMPK12113030, METLIN ID=51442 ] Patuletin 3,3'-di-O-sulfate C16 H12 O14 S2 491.9612 8.7425 12 LMPK12113030 51442 (492.9721, 19202.12)(493.9742, 3283.23)(494.9689, 4059.78) 73.01 Patientoside A Patientoside A [ C19 H21 Cl O8, tgt=, overall=49.13, db=49.13, CAS ID=, METLIN ID=92073, HMP ID=HMDB37098 ] Patientoside A C19 H21 Cl O8 412.0946 4.6160007 10 HMDB37098 92073 (435.076, 6434.23)(413.102, 20900.2)(414.1046, 5488.74) 49.13 Palmitic acid(d3) Palmitic acid(d3) [ C16 H29 D3 O2, tgt=, overall=56.96, db=56.96, Lipid ID=LMFA01010046, METLIN ID=96756 ] Palmitic acid(d3) C16 H29 D3 O2 281.2459 11.923999 10 LMFA01010046 96756 (282.2514, 136632.77)(283.2548, 29004.29) 56.96 PS(O-16:0/12:0) PS(O-16:0/12:0) [ C34 H68 N O9 P, tgt=, overall=57.10, db=57.10, Lipid ID=LMGP03020001, METLIN ID=78648 ] PS(O-16:0/12:0) C34 H68 N O9 P 682.4918 11.668 10 LMGP03020001 78648 (683.495, 8622.66)(684.5016, 4663.29) 57.1 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) [ C47 H80 N O10 P, tgt=, overall=85.89, db=85.89, Lipid ID=LMGP03010833, METLIN ID=78497 ] PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) C47 H80 N O10 P 849.5562 23.761997 10 LMGP03010833 78497 (872.5507, 43496.63)(873.5563, 23265.28)(850.56, 73511.52)(851.5657, 35088.5)(852.5702, 14194.42)(888.5203, 7512.81) 85.89 PS(22:0/22:0) PS(22:0/22:0) [ C50 H98 N O10 P, tgt=, overall=81.68, db=81.68, Lipid ID=LMGP03010943, METLIN ID=78607 ] PS(22:0/22:0) C50 H98 N O10 P 903.6957 21.271847 13 LMGP03010943 78607 (904.7, 11516.83)(905.7075, 7595.42)(906.7029, 1989.39) 81.68 PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C42 H66 N O10 P, tgt=, overall=93.61, db=93.61, Lipid ID=LMGP03010441, METLIN ID=78105 ] PS(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) C42 H66 N O10 P 819.4056 8.039442 18 LMGP03010441 78105 (410.7116, 249700.34)(411.2126, 108647.33)(411.7148, 32818.48)(412.2145, 9776.25) 93.61 PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) [ C47 H83 O19 P3, tgt=, overall=94.74, db=94.74, KEGG ID=C00626, METLIN ID=61427, HMP ID=HMDB10049 ] PIP2(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) C47 H83 O19 P3 1044.4746 8.563573 14 HMDB10049 C00626 61427 (523.2443, 41949.39)(523.745, 22404.99)(524.2481, 8027.71)(1045.4708, 1742.16) 94.74 PI(P-16:0/13:0) PI(P-16:0/13:0) [ C38 H73 O12 P, tgt=, overall=27.79, db=27.79, Lipid ID=LMGP06030003, METLIN ID=81080 ] PI(P-16:0/13:0) C38 H73 O12 P 752.4845 23.698 10 LMGP06030003 81080 (1527.9288, 1963.99)(1529.0178, 1121.43)(753.4958, 8660.54)(1506.0016, 1337.09)(1507.0406, 723.54) 27.79 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)) PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)) [ C49 H75 O13 P, tgt=, overall=88.34, db=88.34, Lipid ID=LMGP06010801, METLIN ID=80823 ] PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)) C49 H75 O13 P 902.4958 8.270118 17 LMGP06010801 80823 (452.2557, 134222.48)(452.7581, 64667.38)(453.2567, 21133.64)(453.7704, 5547.68) 88.34 PI(22:2(13Z,16Z)/18:1(9Z)) PI(22:2(13Z,16Z)/18:1(9Z)) [ C49 H89 O13 P, tgt=, overall=77.74, db=77.74, Lipid ID=LMGP06010737, METLIN ID=80759 ] PI(22:2(13Z,16Z)/18:1(9Z)) C49 H89 O13 P 938.5844 21.132402 15 LMGP06010737 80759 (939.5957, 81019.38)(940.5993, 51121.32)(941.5951, 22029.63)(942.5831, 8898.97) 77.74 PI(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PI(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C51 H85 O13 P, tgt=, overall=65.43, db=65.43, Lipid ID=LMGP06010525, METLIN ID=80547 ] PI(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C51 H85 O13 P 936.5655 21.129002 15 LMGP06010525 80547 (937.5779, 5699.94)(938.5787, 3750.05)(939.5886, 24754.95)(940.5918, 15262.26) 65.43 PGE1-EA PGE1-EA [ C22 H39 N O5, tgt=, overall=62.58, db=62.58, Lipid ID=LMFA03010209, METLIN ID=74974 ] PGE1-EA C22 H39 N O5 397.2798 12.523001 10 LMFA03010209 74974 (420.2786, 282900.53)(398.286, 1347736.1)(399.2915, 247375.05)(400.2942, 45705.6)(401.2962, 6056.93)(436.24, 39672.68)(437.2395, 13407.43)(438.2815, 2408.43) 62.58 PG(P-18:0/14:1(9Z)) PG(P-18:0/14:1(9Z)) [ C38 H73 O9 P, tgt=, overall=55.27, db=55.27, Lipid ID=LMGP04030031, METLIN ID=79935 ] PG(P-18:0/14:1(9Z)) C38 H73 O9 P 704.4937 23.739843 19 LMGP04030031 79935 (705.5031, 26696.31)(706.5073, 12383.88)(707.5055, 8162.0)(1448.0806, 1513.38)(1449.096, 1177.19)(1450.05, 916.96)(1410.017, 1104.66)(1411.0004, 1377.67)(1412.0195, 1071.46)(1413.0264, 1562.4) 55.27 PG(O-16:0/12:0) PG(O-16:0/12:0) [ C34 H69 O9 P, tgt=, overall=62.04, db=62.04, Lipid ID=LMGP04020001, METLIN ID=79812 ] PG(O-16:0/12:0) C34 H69 O9 P 652.4666 23.214636 22 LMGP04020001 79812 (653.4743, 14142.43)(654.4759, 7006.79)(655.4879, 6711.97) 62.04 PG(6:0/6:0) Esi+6.6789565 PG(6:0/6:0) [ C18 H35 O10 P, tgt=, overall=97.04, db=97.04, Lipid ID=LMGP04010030, METLIN ID=40861 ] PG(6:0/6:0) Esi+6.6789565 C18 H35 O10 P 459.2236 6.6789565 23 LMGP04010030 40861 (460.2307, 123733.6)(461.2338, 28974.31)(462.2341, 7451.76) 97.04 PG(6:0/6:0) PG(6:0/6:0) [ C18 H35 O10 P, tgt=, overall=62.00, db=62.00, Lipid ID=LMGP04010030, METLIN ID=40861 ] PG(6:0/6:0) C18 H35 O10 P 464.1787 6.678769 26 LMGP04010030 40861 (465.1893, 104318.19)(466.1927, 25741.47)(467.1855, 38561.57)(468.1888, 10883.96)(469.1846, 6429.2)(470.1943, 1332.94) 62 PG(17:0/0:0) PG(17:0/0:0) [ C23 H47 O9 P, tgt=, overall=45.56, db=45.56, Lipid ID=LMGP04050033, METLIN ID=80021 ] PG(17:0/0:0) C23 H47 O9 P 498.2912 14.871 10 LMGP04050033 80021 (499.3004, 487436.6)(500.3011, 59151.19) 45.56 PG(16:0/17:1(9Z)) PG(16:0/17:1(9Z)) [ C39 H75 O10 P, tgt=, overall=56.69, db=56.69, Lipid ID=LMGP04010908, METLIN ID=79733 ] PG(16:0/17:1(9Z)) C39 H75 O10 P 734.5065 23.681 10 LMGP04010908 79733 (735.5184, 12181.52)(736.5247, 5957.32)(1469.9755, 978.53)(1470.9982, 1501.92)(1472.0569, 643.64) 56.69 PG(14:0/18:2(9Z,12Z)) PG(14:0/18:2(9Z,12Z)) [ C38 H71 O10 P, tgt=, overall=89.86, db=89.86, Lipid ID=LMGP04010928, METLIN ID=79753 ] PG(14:0/18:2(9Z,12Z)) C38 H71 O10 P 740.4617 24.152163 36 LMGP04010928 79753 (741.4667, 9123.54)(742.4705, 4333.95)(743.4707, 1583.9)(744.4687, 486.26) 89.86 PF-622 PF-622 [ C21 H22 N4 O, tgt=, overall=79.02, db=79.02, CAS ID=898235-65-9, METLIN ID=64709 ] 898235-65-9 PF-622 C21 H22 N4 O 346.1788 8.579449 29 64709 (369.1683, 91728.25)(370.1762, 26988.48)(371.1818, 5338.21)(347.1879, 93074.91)(348.1913, 24028.13)(385.1417, 65983.98)(386.1453, 16906.96)(387.1475, 9201.85) 79.02 PF-3845 PF-3845 [ C24 H23 F3 N4 O2, tgt=, overall=61.76, db=61.76, METLIN ID=45514 ] PF-3845 C24 H23 F3 N4 O2 473.2012 0.99100006 10 45514 (474.2107, 13956.74)(475.2113, 5594.67) 61.76 PE-NMe(18:1(9E)/18:1(9E)) Esi+23.971703 PE-NMe(18:1(9E)/18:1(9E)) [ C42 H80 N O8 P, tgt=, overall=46.10, db=46.10, Lipid ID=LMGP02010331, METLIN ID=40727 ] PE-NMe(18:1(9E)/18:1(9E)) Esi+23.971703 C42 H80 N O8 P 757.5628 23.971703 36 LMGP02010331 40727 (780.5525, 478191.38)(1538.1049, 2786.57)(1539.112, 2639.04)(1540.126, 4161.17)(1541.1278, 3707.58)(1542.1334, 3661.32)(1543.1407, 2885.7)(1544.1547, 2092.61)(1545.1464, 1997.37)(1546.1625, 1830.32)(1547.1934, 2001.89)(1548.1309, 1037.49)(1549.1428, 169.34)(1550.1097, 907.1)(1551.0731, 1105.6)(758.5657, 224094.97)(759.5692, 114581.17)(760.5807, 275954.5)(761.5839, 131013.37)(762.5873, 38914.96)(763.5827, 10670.64)(764.5675, 8454.82)(1554.0701, 1319.44)(1516.1263, 1589.78)(1517.117, 1827.58)(1518.1371, 2266.3)(1519.1443, 2063.53)(1520.1488, 1401.52)(1521.1715, 802.8)(1522.1698, 505.64)(1523.1527, 443.19) 46.1 PE-NMe(18:1(9E)/18:1(9E)) PE-NMe(18:1(9E)/18:1(9E)) [ C42 H80 N O8 P, tgt=, overall=65.62, db=65.62, Lipid ID=LMGP02010331, METLIN ID=40727 ] PE-NMe(18:1(9E)/18:1(9E)) C42 H80 N O8 P 757.5624 24.735998 10 LMGP02010331 40727 (758.5705, 156367.28)(759.5736, 76795.13) 65.62 PE-Cer(d16:2(4E,6E)/18:0) PE-Cer(d16:2(4E,6E)/18:0) [ C36 H71 N2 O6 P, tgt=, overall=56.41, db=56.41, Lipid ID=LMSP03020048, METLIN ID=103087 ] PE-Cer(d16:2(4E,6E)/18:0) C36 H71 N2 O6 P 658.5041 23.791998 10 LMSP03020048 103087 (659.5118, 12562.63)(660.5191, 6797.99)(697.4682, 3877.64)(698.4594, 5548.43) 56.41 PE-Cer(d16:1(4E)/19:0) PE-Cer(d16:1(4E)/19:0) [ C37 H75 N2 O6 P, tgt=, overall=91.83, db=91.83, Lipid ID=LMSP03020021, METLIN ID=103060 ] PE-Cer(d16:1(4E)/19:0) C37 H75 N2 O6 P 696.5166 15.617 10 LMSP03020021 103060 (697.5246, 33060.66)(698.5268, 14907.69)(699.5312, 5070.71) 91.83 PE(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) PE(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C45 H80 N O7 P, tgt=, overall=37.79, db=37.79, Lipid ID=LMGP02030086, METLIN ID=77664 ] PE(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) C45 H80 N O7 P 777.5673 23.897999 10 LMGP02030086 77664 (800.5504, 30313.55)(1578.1754, 1073.91)(778.5812, 38514.6)(779.5776, 23190.67)(1556.112, 1383.65) 37.79 PE(P-19:1(12Z)/0:0) Esi+14.928999 PE(P-19:1(12Z)/0:0) [ C24 H48 N O6 P, tgt=, overall=81.89, db=81.89, Lipid ID=LMGP02070003, METLIN ID=46721 ] PE(P-19:1(12Z)/0:0) Esi+14.928999 C24 H48 N O6 P 477.3218 14.928999 10 LMGP02070003 46721 (478.3291, 134703.6)(479.3325, 36255.73) 81.89 PE(P-19:1(12Z)/0:0) PE(P-19:1(12Z)/0:0) [ C24 H48 N O6 P, tgt=, overall=94.84, db=94.84, Lipid ID=LMGP02070003, METLIN ID=46721 ] PE(P-19:1(12Z)/0:0) C24 H48 N O6 P 477.3207 14.569 10 LMGP02070003 46721 (478.3283, 196531.2)(479.3321, 52458.84)(480.3342, 16421.78) 94.84 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) [ C46 H80 N O8 P, tgt=, overall=65.91, db=65.91, Lipid ID=LMGP02011148, METLIN ID=77383 ] PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) C46 H80 N O8 P 827.5382 19.384 10 LMGP02011148 77383 (828.5514, 2094712.5)(829.5564, 914205.25)(830.5685, 537616.2) 65.91 PE(22:4(7Z,10Z,13Z,16Z)/19:1(9Z)) PE(22:4(7Z,10Z,13Z,16Z)/19:1(9Z)) [ C46 H82 N O8 P, tgt=, overall=63.73, db=63.73, Lipid ID=LMGP02011120, METLIN ID=77355 ] PE(22:4(7Z,10Z,13Z,16Z)/19:1(9Z)) C46 H82 N O8 P 829.5593 23.735 10 LMGP02011120 77355 (830.5681, 127206.63)(831.5712, 67045.64)(1660.1562, 952.12)(1661.1493, 602.88) 63.73 PE(22:2(13Z,16Z)/16:1(9Z)) PE(22:2(13Z,16Z)/16:1(9Z)) [ C43 H80 N O8 P, tgt=, overall=58.31, db=58.31, KEGG ID=C00350, METLIN ID=60940, HMP ID=HMDB09551 ] PE(22:2(13Z,16Z)/16:1(9Z)) C43 H80 N O8 P 769.5658 23.972 10 HMDB09551 C00350 60940 (1562.1102, 3486.64)(1563.1162, 3008.05)(770.5765, 5747.58)(771.6131, 5688.28)(1578.1218, 1759.71)(1540.1293, 6121.47)(1541.1334, 4994.77) 58.31 PE(22:1(11Z)/22:0) PE(22:1(11Z)/22:0) [ C49 H96 N O8 P, tgt=, overall=85.57, db=85.57, Lipid ID=LMGP02011066, METLIN ID=77301 ] PE(22:1(11Z)/22:0) C49 H96 N O8 P 879.6658 22.106943 36 LMGP02011066 77301 (880.6736, 101683.49)(881.6768, 67063.79)(882.6802, 23769.33)(883.6871, 6409.53) 85.57 PE(20:3(8Z,11Z,14Z)/0:0) PE(20:3(8Z,11Z,14Z)/0:0) [ C25 H46 N O7 P, tgt=, overall=79.38, db=79.38, Lipid ID=LMGP02050022, METLIN ID=77688 ] PE(20:3(8Z,11Z,14Z)/0:0) C25 H46 N O7 P 503.3027 14.621 10 LMGP02050022 77688 (526.2913, 213048.92)(527.2979, 70411.05)(504.3089, 304685.44)(505.3123, 90511.91) 79.38 PE(20:2(11Z,14Z)/13:0) PE(20:2(11Z,14Z)/13:0) [ C38 H72 N O8 P, tgt=, overall=56.95, db=56.95, Lipid ID=LMGP02010872, METLIN ID=77107 ] PE(20:2(11Z,14Z)/13:0) C38 H72 N O8 P 718.5218 23.699999 10 LMGP02010872 77107 (719.5313, 15573.81)(720.5346, 8938.81)(1438.031, 1216.67) 56.95 PE(20:1(11Z)/15:0) PE(20:1(11Z)/15:0) [ C40 H78 N O8 P, tgt=, overall=47.99, db=47.99, KEGG ID=C00350, METLIN ID=60648, HMP ID=HMDB09252 ] PE(20:1(11Z)/15:0) C40 H78 N O8 P 753.5259 23.7175 12 HMDB09252 C00350 60648 (754.5342, 13593.27)(755.5342, 8400.4) 47.99 PE(19:1(9Z)/22:2(13Z,16Z)) PE(19:1(9Z)/22:2(13Z,16Z)) [ C46 H86 N O8 P, tgt=, overall=61.43, db=61.43, Lipid ID=LMGP02010821, METLIN ID=77056 ] PE(19:1(9Z)/22:2(13Z,16Z)) C46 H86 N O8 P 811.6118 23.968 10 LMGP02010821 77056 (834.5964, 106940.84)(835.6027, 54126.72)(813.6471, 25723.24)(814.6385, 10596.33)(1663.1306, 1198.2) 61.43 PE(17:1(9Z)/22:4(7Z,10Z,13Z,16Z)) PE(17:1(9Z)/22:4(7Z,10Z,13Z,16Z)) [ C44 H78 N O8 P, tgt=, overall=63.54, db=63.54, Lipid ID=LMGP02010589, METLIN ID=76824 ] PE(17:1(9Z)/22:4(7Z,10Z,13Z,16Z)) C44 H78 N O8 P 779.5454 23.719332 15 LMGP02010589 76824 (780.5499, 419997.78)(781.5532, 214126.38)(782.5652, 513256.34) 63.54 PE(17:1(9Z)/22:2(13Z,16Z)) PE(17:1(9Z)/22:2(13Z,16Z)) [ C44 H82 N O8 P, tgt=, overall=64.64, db=64.64, Lipid ID=LMGP02010588, METLIN ID=76823 ] PE(17:1(9Z)/22:2(13Z,16Z)) C44 H82 N O8 P 783.5767 23.968998 10 LMGP02010588 76823 (806.5676, 221075.33)(807.5715, 114505.15)(1590.1438, 6703.94)(1591.148, 5382.15)(784.5799, 124676.09)(785.5884, 48395.82)(1568.1575, 6706.14)(1569.1611, 5165.23)(1570.1747, 4047.15)(1571.1643, 3068.93) 64.64 PE(17:0/22:2(13Z,16Z)) Esi+24.716002 PE(17:0/22:2(13Z,16Z)) [ C44 H84 N O8 P, tgt=, overall=64.45, db=64.45, Lipid ID=LMGP02010559, METLIN ID=76794 ] PE(17:0/22:2(13Z,16Z)) Esi+24.716002 C44 H84 N O8 P 785.593 24.716002 10 LMGP02010559 76794 (808.5836, 128478.67)(809.5875, 64799.04)(1594.1746, 2289.01)(786.601, 114558.24)(787.6058, 59951.25) 64.45 PE(17:0/22:2(13Z,16Z)) Esi+23.97263 PE(17:0/22:2(13Z,16Z)) [ C44 H84 N O8 P, tgt=, overall=65.65, db=65.65, Lipid ID=LMGP02010559, METLIN ID=76794 ] PE(17:0/22:2(13Z,16Z)) Esi+23.97263 C44 H84 N O8 P 785.5941 23.97263 19 LMGP02010559 76794 (808.5825, 329845.88)(809.5859, 168761.53)(1594.1686, 6134.26)(1595.1754, 3904.84)(1596.1846, 2903.42)(786.5963, 187309.77)(787.6008, 97851.44)(788.608, 52721.52)(1610.116, 1880.37)(1572.1896, 1667.2)(1573.1637, 1369.77)(1574.1685, 1069.81) 65.65 PE(17:0/20:4(5Z,8Z,11Z,14Z)) PE(17:0/20:4(5Z,8Z,11Z,14Z)) [ C42 H76 N O8 P, tgt=, overall=67.97, db=67.97, Lipid ID=LMGP02010003, CAS ID=, METLIN ID=3865 ] PE(17:0/20:4(5Z,8Z,11Z,14Z)) C42 H76 N O8 P 753.5374 19.393002 10 LMGP02010003 3865 (754.5382, 105239.47)(755.5415, 48864.7) 67.97 PE(16:1(9Z)/15:1(9Z)) PE(16:1(9Z)/15:1(9Z)) [ C36 H68 N O8 P, tgt=, overall=55.04, db=55.04, Lipid ID=LMGP02010519, METLIN ID=76754 ] PE(16:1(9Z)/15:1(9Z)) C36 H68 N O8 P 695.4466 22.11191 11 LMGP02010519 76754 (696.4558, 8864.83)(697.4555, 8316.56)(698.4633, 3387.51) 55.04 PE(16:0/18:1(13Z))[U] PE(16:0/18:1(13Z))[U] [ C39 H76 N O8 P, tgt=, overall=81.72, db=81.72, Lipid ID=LMGP02010310, METLIN ID=40707 ] PE(16:0/18:1(13Z))[U] C39 H76 N O8 P 739.5105 22.108147 36 LMGP02010310 40707 (740.5173, 15878.69)(741.5211, 8473.85)(742.5221, 2101.19) 81.72 PE(15:0/24:1(15Z)) PE(15:0/24:1(15Z)) [ C44 H86 N O8 P, tgt=, overall=81.23, db=81.23, KEGG ID=C00350, METLIN ID=60358, HMP ID=HMDB08915 ] PE(15:0/24:1(15Z)) C44 H86 N O8 P 787.6084 23.964998 10 HMDB08915 C00350 60358 (810.5984, 224084.8)(811.6025, 113762.86)(812.6101, 53926.23)(1598.19, 2154.3)(1599.2021, 891.28)(788.6145, 77720.95)(789.62, 38381.89)(790.6074, 15532.67) 81.23 PE(15:0/22:1(13Z)) PE(15:0/22:1(13Z)) [ C42 H82 N O8 P, tgt=, overall=66.87, db=66.87, KEGG ID=C00350, METLIN ID=60351, HMP ID=HMDB08908 ] PE(15:0/22:1(13Z)) C42 H82 N O8 P 759.5761 24.721003 10 HMDB08908 C00350 60351 (782.5675, 171596.5)(783.5712, 82302.01)(760.5837, 122772.59)(761.5874, 58311.31)(762.5906, 17803.05) 66.87 PE(14:0/12:0) PE(14:0/12:0) [ C31 H62 N O8 P, tgt=, overall=86.99, db=86.99, Lipid ID=LMGP02011251, METLIN ID=77486 ] PE(14:0/12:0) C31 H62 N O8 P 624.4444 15.392 10 LMGP02011251 77486 (625.4521, 3454774.2)(626.4573, 1209137.6)(627.4616, 181068.33)(628.4623, 28401.76)(1249.9103, 5532.25)(1250.9258, 6225.75) 86.99 PE(12:0/18:1(9Z)) PE(12:0/18:1(9Z)) [ C35 H68 N O8 P, tgt=, overall=41.86, db=41.86, Lipid ID=LMGP02011260, METLIN ID=77495 ] PE(12:0/18:1(9Z)) C35 H68 N O8 P 683.4469 22.116041 26 LMGP02011260 77495 (684.454, 8577.56)(685.4564, 5825.32) 41.86 PD 166326 PD 166326 [ C21 H16 Cl2 N4 O2, tgt=, overall=86.41, db=86.41, CAS ID=185039-91-2, METLIN ID=96558 ] 185039-91-2 PD 166326 C21 H16 Cl2 N4 O2 448.0459 23.741251 28 96558 (449.0527, 5418.82)(450.0573, 1402.44)(451.0488, 3445.14)(452.0489, 697.31)(453.0498, 571.82) 86.41 PC(P-18:1(9Z)/0:0) PC(P-18:1(9Z)/0:0) [ C26 H53 N O6 P, tgt=, overall=76.95, db=76.95, Lipid ID=LMGP01070012, METLIN ID=46693 ] PC(P-18:1(9Z)/0:0) C26 H53 N O6 P 505.3527 14.794001 10 LMGP01070012 46693 (1033.718, 5524.95)(1034.7333, 5216.84)(506.36, 110967.04)(507.3641, 36487.59) 76.95 PC(P-18:0/17:2(9Z,12Z)) PC(P-18:0/17:2(9Z,12Z)) [ C43 H83 N O7 P, tgt=, overall=51.81, db=51.81, Lipid ID=LMGP01030056, METLIN ID=76517 ] PC(P-18:0/17:2(9Z,12Z)) C43 H83 N O7 P 755.6016 23.627 10 LMGP01030056 76517 (778.5783, 32921.02)(779.576, 17202.05)(756.5933, 40573.82)(757.5975, 22116.14) 51.81 PC(P-17:0/0:0) PC(P-17:0/0:0) [ C25 H53 N O6 P, tgt=, overall=50.28, db=50.28, Lipid ID=LMGP01070007, METLIN ID=40403 ] PC(P-17:0/0:0) C25 H53 N O6 P 493.3528 10.590764 21 LMGP01070007 40403 (516.3323, 17255.12)(517.3314, 5869.89)(494.3576, 18096.05)(495.3583, 6177.87) 50.28 PC(O-18:2(9Z,12Z)/22:0) PC(O-18:2(9Z,12Z)/22:0) [ C48 H95 N O7 P, tgt=, overall=38.00, db=38.00, Lipid ID=LMGP01030121, METLIN ID=102757 ] PC(O-18:2(9Z,12Z)/22:0) C48 H95 N O7 P 828.6822 23.772999 10 LMGP01030121 102757 (829.687, 21689.03)(830.7342, 4878.52)(1658.4117, 750.47) 38 PC(O-18:1(9Z)/0:0) PC(O-18:1(9Z)/0:0) [ C26 H55 N O6 P, tgt=, overall=43.97, db=43.97, Lipid ID=LMGP01060039, METLIN ID=76583 ] PC(O-18:1(9Z)/0:0) C26 H55 N O6 P 507.3662 16.058 10 LMGP01060039 76583 (530.3555, 1757866.0)(531.3616, 298562.6)(1037.7288, 14778.56)(1038.7288, 8483.16)(508.3724, 2709208.5)(509.3798, 452905.72)(1015.7431, 7520.05)(1016.7463, 4879.9) 43.97 PC(O-16:1(9Z)/0:0) PC(O-16:1(9Z)/0:0) [ C24 H51 N O6 P, tgt=, overall=81.65, db=81.65, Lipid ID=LMGP01060031, METLIN ID=76581 ] PC(O-16:1(9Z)/0:0) C24 H51 N O6 P 479.3373 15.489 10 LMGP01060031 76581 (502.3267, 115882.28)(503.3306, 35159.3)(480.345, 241607.86)(481.3478, 65012.73) 81.65 PC(O-16:0/0:0)[U] PC(O-16:0/0:0)[U] [ C24 H53 N O6 P, tgt=, overall=59.95, db=59.95, Lipid ID=LMGP01060012, KEGG ID=C13903, METLIN ID=40386 ] PC(O-16:0/0:0)[U] C24 H53 N O6 P 481.3516 15.576998 10 C13903 LMGP01060012 40386 (504.3393, 1269284.0)(505.3459, 236468.2)(506.3488, 52148.8)(507.3504, 8255.19)(985.6889, 10377.36)(986.6924, 6412.72)(482.357, 2249160.8)(483.3642, 355858.25)(484.3667, 72735.65)(485.3675, 9202.52)(963.7114, 6628.55)(964.7113, 4705.72) 59.95 PC(O-12:0/O-1:0)[U] PC(O-12:0/O-1:0)[U] [ C21 H47 N O6 P, tgt=, overall=72.68, db=72.68, Lipid ID=LMGP01040014, METLIN ID=40187 ] PC(O-12:0/O-1:0)[U] C21 H47 N O6 P 457.3397 16.451002 10 LMGP01040014 40187 (458.3476, 36390.39)(459.3487, 10721.25) 72.68 PC(O-12:0/0:0)[U] PC(O-12:0/0:0)[U] [ C20 H45 N O6 P, tgt=, overall=94.78, db=94.78, Lipid ID=LMGP01060006, METLIN ID=40380 ] PC(O-12:0/0:0)[U] C20 H45 N O6 P 443.3242 15.392 10 LMGP01060006 40380 (444.3318, 147504.61)(445.3354, 41561.89)(446.3376, 8468.69) 94.78 PC(9:0/14:0)[U] PC(9:0/14:0)[U] [ C31 H63 N O8 P, tgt=, overall=56.73, db=56.73, Lipid ID=LMGP01011259, METLIN ID=39993 ] PC(9:0/14:0)[U] C31 H63 N O8 P 625.4517 15.065001 10 LMGP01011259 39993 (626.4583, 139475.66)(627.461, 32566.41)(628.4594, 5087.75) 56.73 PC(8:0/7:0)[U] PC(8:0/7:0)[U] [ C23 H47 N O8 P, tgt=, overall=47.14, db=47.14, Lipid ID=LMGP01011250, METLIN ID=39984 ] PC(8:0/7:0)[U] C23 H47 N O8 P 495.2896 14.940001 10 LMGP01011250 39984 (518.2768, 1.699774E7)(496.3029, 2.285162E7)(1029.5264, 1562812.2)(1030.5344, 592828.6)(1031.5342, 302476.94)(1032.5356, 107894.0) 47.14 PC(8:0/5:0)[U] PC(8:0/5:0)[U] [ C21 H43 N O8 P, tgt=, overall=63.58, db=63.58, Lipid ID=LMGP01011247, METLIN ID=39981 ] PC(8:0/5:0)[U] C21 H43 N O8 P 445.2741 12.887999 10 LMGP01011247 39981 (468.2695, 1030627.5)(469.2754, 179195.28)(223.6427, 718.84)(446.2821, 328054.22)(447.2854, 102387.84) 63.58 PC(7:0/O-8:0) PC(7:0/O-8:0) [ C23 H49 N O7 P, tgt=, overall=71.33, db=71.33, Lipid ID=LMGP01080029, METLIN ID=76591 ] PC(7:0/O-8:0) C23 H49 N O7 P 481.3172 16.429998 10 LMGP01080029 76591 (504.3055, 735718.5)(505.3099, 163135.45)(985.6468, 697.61)(986.6383, 4274.93)(482.3212, 1340668.2)(483.3277, 233752.84)(484.3301, 46711.21) 71.33 PC(2:0/2:0)[U] PC(2:0/2:0)[U] [ C12 H25 N O8 P, tgt=, overall=80.34, db=80.34, Lipid ID=LMGP01010994, METLIN ID=39735 ] PC(2:0/2:0)[U] C12 H25 N O8 P 359.1574 4.902499 20 LMGP01010994 39735 (360.1663, 44188.03)(361.1707, 7124.21) 80.34 PC(24:0/22:0) PC(24:0/22:0) [ C54 H109 N O8 P, tgt=, overall=48.08, db=48.08, CAS ID=, KEGG ID=C00157, METLIN ID=60221, HMP ID=HMDB08775 ] PC(24:0/22:0) C54 H109 N O8 P 952.7695 23.771143 14 HMDB08775 C00157 60221 (953.7808, 21792.18)(954.787, 14140.68) 48.08 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) Esi+23.727001 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) [ C48 H83 N O8 P, tgt=, overall=57.98, db=57.98, CAS ID=, KEGG ID=C00157, METLIN ID=60175, HMP ID=HMDB08729 ] PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) Esi+23.727001 C48 H83 N O8 P 831.5761 23.727001 10 HMDB08729 C00157 60175 (854.5682, 47163.93)(855.572, 27217.09)(832.5829, 230704.89)(833.5873, 144785.39)(870.542, 20402.66)(871.5486, 11821.82) 57.98 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) Esi+23.722 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) [ C48 H83 N O8 P, tgt=, overall=57.60, db=57.60, CAS ID=, KEGG ID=C00157, METLIN ID=60175, HMP ID=HMDB08729 ] PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) Esi+23.722 C48 H83 N O8 P 831.5763 23.722 10 HMDB08729 C00157 60175 (854.5677, 52170.36)(855.5713, 30655.82)(1686.1191, 1035.97)(1687.1191, 1700.49)(832.5829, 260506.6)(833.587, 165668.19)(870.5448, 21584.0)(1664.129, 2331.76)(1665.1272, 2096.22)(1666.1201, 1533.69) 57.6 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) [ C48 H83 N O8 P, tgt=, overall=63.73, db=63.73, CAS ID=, KEGG ID=C00157, METLIN ID=60175, HMP ID=HMDB08729 ] PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)) C48 H83 N O8 P 831.5759 23.732416 19 HMDB08729 C00157 60175 (854.5655, 41545.4)(855.569, 22092.87)(856.5785, 42598.25)(857.5829, 22515.36)(858.5913, 17436.11)(859.5996, 9090.51)(860.6058, 7397.55)(1687.1067, 1067.31)(1689.1562, 723.6)(832.5807, 283379.6)(833.5848, 150725.58)(834.5935, 91929.88)(870.5427, 17451.31)(871.5485, 10053.03)(872.5485, 40018.89)(873.5535, 20873.39)(874.5586, 25097.14)(875.5649, 12031.83)(876.5708, 54365.84)(877.5748, 28489.58)(1664.125, 2626.36)(1665.1393, 2933.88)(1666.1425, 2096.59) 63.73 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) [ C48 H85 N O8 P, tgt=, overall=72.23, db=72.23, CAS ID=, KEGG ID=C00157, METLIN ID=60173, HMP ID=HMDB08727 ] PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) C48 H85 N O8 P 833.5946 23.953999 10 HMDB08727 C00157 60173 (856.5829, 81294.58)(834.5964, 106940.84)(835.6027, 54126.72)(836.6135, 25905.86) 72.23 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) [ C46 H81 N O8 P, tgt=, overall=60.47, db=60.47, Lipid ID=LMGP01011116, CAS ID=, KEGG ID=C00157, METLIN ID=60171, HMP ID=HMDB08725 ] PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) C46 H81 N O8 P 805.5621 23.724 10 HMDB08725 C00157 LMGP01011116 60171 (828.5526, 163520.28)(829.5554, 87099.7)(1634.1132, 1808.84)(1635.1381, 1530.85)(1636.1146, 2020.96)(806.5673, 217709.8)(807.5708, 112901.04)(844.5264, 58842.65)(845.5304, 31475.91)(1612.122, 2186.84)(1613.134, 1937.36) 60.47 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) Esi+23.916 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) [ C46 H83 N O8 P, tgt=, overall=58.50, db=58.50, CAS ID=, KEGG ID=C00157, METLIN ID=60138, HMP ID=HMDB08692 ] PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) Esi+23.916 C46 H83 N O8 P 807.5762 23.916 10 HMDB08692 C00157 60138 (830.5675, 126261.81)(831.5712, 66947.52)(1638.1427, 1814.82)(1639.1388, 2209.28)(808.5825, 329845.88)(809.5859, 168761.53)(846.542, 50632.43)(847.5485, 26654.08)(1616.1512, 3448.24)(1617.1597, 3140.67)(1618.1754, 3151.74) 58.5 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) Esi+23.729998 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) [ C46 H83 N O8 P, tgt=, overall=50.51, db=50.51, CAS ID=, KEGG ID=C00157, METLIN ID=60138, HMP ID=HMDB08692 ] PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) Esi+23.729998 C46 H83 N O8 P 807.5766 23.729998 10 HMDB08692 C00157 60138 (830.5663, 124513.98)(831.5702, 63183.79)(808.5811, 354523.28)(809.5845, 182448.1)(846.5403, 50951.59)(847.5458, 25331.47)(1654.1267, 1556.68)(1655.1141, 1536.01) 50.51 PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) [ C46 H83 N O8 P, tgt=, overall=50.51, db=50.51, CAS ID=, KEGG ID=C00157, METLIN ID=60138, HMP ID=HMDB08692 ] PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) C46 H83 N O8 P 807.577 23.725002 10 HMDB08692 C00157 60138 (830.5663, 124513.98)(831.5702, 63183.79)(1638.1406, 1864.81)(1639.1296, 1870.21)(808.5811, 354523.28)(809.5845, 182448.1)(846.5401, 51247.61)(847.5459, 25120.98)(1654.1267, 1556.68)(1655.1141, 1536.01)(1616.154, 2950.99)(1617.1708, 2340.32)(1618.169, 2727.49) 50.51 PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) [ C44 H79 N O8 P, tgt=, overall=61.34, db=61.34, CAS ID=, KEGG ID=C00157, METLIN ID=60135, HMP ID=HMDB08689 ] PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0) C44 H79 N O8 P 779.5455 23.731003 20 HMDB08689 C00157 60135 (802.5372, 8404.1)(803.5364, 1428.24)(1583.1217, 1430.34)(1584.1549, 1119.19)(780.5509, 572762.75)(781.5547, 259060.81)(782.566, 347764.12)(783.5701, 158980.23)(784.5791, 88725.22)(1559.949, 324.54)(1560.0503, 208.14)(1561.0948, 1327.44) 61.34 PC(22:4(7Z,10Z,13Z,16Z)/16:0) Esi+23.632002 PC(22:4(7Z,10Z,13Z,16Z)/16:0) [ C46 H85 N O8 P, tgt=, overall=81.04, db=81.04, CAS ID=, KEGG ID=C00157, METLIN ID=60072, HMP ID=HMDB08626 ] PC(22:4(7Z,10Z,13Z,16Z)/16:0) Esi+23.632002 C46 H85 N O8 P 809.5905 23.632002 10 HMDB08626 C00157 60072 (1642.1731, 1573.11)(1643.1825, 1748.28)(1644.1602, 1378.98)(810.5974, 176741.92)(811.6024, 84519.09)(812.6096, 35831.92) 81.04 PC(22:4(7Z,10Z,13Z,16Z)/16:0) PC(22:4(7Z,10Z,13Z,16Z)/16:0) [ C46 H85 N O8 P, tgt=, overall=77.87, db=77.87, CAS ID=, KEGG ID=C00157, METLIN ID=60072, HMP ID=HMDB08626 ] PC(22:4(7Z,10Z,13Z,16Z)/16:0) C46 H85 N O8 P 787.606 23.632002 10 HMDB08626 C00157 60072 (810.5987, 212717.89)(811.6043, 107471.39)(812.6118, 53529.72)(788.6137, 79614.59)(789.6195, 36890.58)(790.6093, 14462.45) 77.87 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) Esi+23.957 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) [ C45 H81 N O8 P, tgt=, overall=54.81, db=54.81, Lipid ID=LMGP01012071, METLIN ID=76351 ] PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) Esi+23.957 C45 H81 N O8 P 771.5822 23.957 10 LMGP01012071 76351 (794.5703, 30400.73)(795.5766, 18307.92)(772.5794, 7801.79)(1582.1083, 1474.4) 54.81 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) Esi+23.641003 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) [ C45 H81 N O8 P, tgt=, overall=58.00, db=58.00, Lipid ID=LMGP01012071, METLIN ID=76351 ] PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) Esi+23.641003 C45 H81 N O8 P 771.588 23.641003 10 LMGP01012071 76351 (794.5707, 28475.64)(795.5709, 17799.48)(772.5916, 8657.12)(773.6112, 9658.9)(1582.1409, 1464.07) 58 PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) [ C45 H81 N O8 P, tgt=, overall=40.63, db=40.63, Lipid ID=LMGP01012071, METLIN ID=76351 ] PC(22:4(7Z,10Z,13Z,16Z)/15:1(9Z)) C45 H81 N O8 P 793.5718 23.653 10 LMGP01012071 76351 (1610.1122, 2227.83)(1611.1327, 2089.3)(794.5737, 32065.27)(795.5791, 17848.47)(1627.1366, 959.36)(1628.1534, 1587.08)(1588.1326, 3162.15)(1589.1282, 2798.8) 40.63 PC(22:4(7Z,10Z,13Z,16Z)/14:0) PC(22:4(7Z,10Z,13Z,16Z)/14:0) [ C44 H81 N O8 P, tgt=, overall=61.73, db=61.73, CAS ID=, KEGG ID=C00157, METLIN ID=60069, HMP ID=HMDB08623 ] PC(22:4(7Z,10Z,13Z,16Z)/14:0) C44 H81 N O8 P 781.5615 23.724 10 HMDB08623 C00157 60069 (804.5522, 237205.03)(805.5561, 125488.48)(1586.1013, 1935.26)(1587.1199, 1756.02)(782.5674, 480435.3)(783.5707, 236759.97)(820.5272, 88609.68)(821.5357, 44402.29)(1602.0509, 1401.99)(1603.0872, 859.06)(1564.1222, 3093.02)(1565.1288, 3412.91) 61.73 PC(22:4(7Z,10Z,13Z,16Z)/12:0) PC(22:4(7Z,10Z,13Z,16Z)/12:0) [ C42 H77 N O8 P, tgt=, overall=28.21, db=28.21, Lipid ID=LMGP01012066, METLIN ID=76346 ] PC(22:4(7Z,10Z,13Z,16Z)/12:0) C42 H77 N O8 P 753.5357 23.716002 10 LMGP01012066 76346 (1530.016, 1633.21)(754.5342, 13091.28)(755.533, 8165.65) 28.21 PC(22:4(7Z,10Z,13Z,16Z)/0:0) PC(22:4(7Z,10Z,13Z,16Z)/0:0) [ C30 H55 N O7 P, tgt=, overall=97.94, db=97.94, Lipid ID=LMGP01050124, METLIN ID=76566 ] PC(22:4(7Z,10Z,13Z,16Z)/0:0) C30 H55 N O7 P 571.3635 15.601 10 LMGP01050124 76566 (594.3536, 452144.1)(595.3566, 172244.05)(596.3596, 36370.79)(597.3464, 10137.1)(572.3715, 528544.56)(573.3742, 191298.77)(574.3783, 49455.33)(575.3809, 9679.26)(610.3266, 119856.24)(611.3303, 43365.04) 97.94 PC(22:2(13Z,16Z)/12:0) PC(22:2(13Z,16Z)/12:0) [ C42 H81 N O8 P, tgt=, overall=54.64, db=54.64, Lipid ID=LMGP01012035, METLIN ID=76315 ] PC(22:2(13Z,16Z)/12:0) C42 H81 N O8 P 757.5621 23.630482 25 LMGP01012035 76315 (1538.1042, 2527.2)(1539.11, 2476.24)(1540.1252, 4232.12)(1541.1259, 3680.74)(1542.1393, 3977.69)(1543.1353, 2788.76)(1544.1562, 3936.16)(1545.1564, 3633.47)(1546.1693, 2977.43)(1547.1766, 2573.25)(1548.1653, 1846.16)(1549.1741, 1286.67)(758.5694, 185518.77)(759.5725, 94125.75)(760.5834, 139652.67)(761.5874, 65788.62)(762.5909, 20370.8)(763.5769, 7916.64)(764.5675, 8457.19)(1516.1223, 2476.67)(1517.1328, 2363.7)(1518.1401, 3097.8)(1519.1404, 2941.17)(1520.1586, 2467.9)(1521.1484, 1713.62)(1522.1656, 708.37) 54.64 PC(22:1(11Z)/19:0) PC(22:1(11Z)/19:0) [ C49 H97 N O8 P, tgt=, overall=49.98, db=49.98, Lipid ID=LMGP01012021, METLIN ID=76301 ] PC(22:1(11Z)/19:0) C49 H97 N O8 P 858.6932 23.763842 13 LMGP01012021 76301 (859.7001, 21078.8)(860.7007, 12058.61) 49.98 PC(22:1(11Z)/18:0) PC(22:1(11Z)/18:0) [ C48 H95 N O8 P, tgt=, overall=30.62, db=30.62, Lipid ID=LMGP01012015, METLIN ID=76295 ] PC(22:1(11Z)/18:0) C48 H95 N O8 P 844.6807 23.760662 15 LMGP01012015 76295 (845.6927, 22563.09)(846.6937, 14143.93)(847.6666, 19779.59)(1690.3733, 1444.11)(1691.3726, 1354.29) 30.62 PC(22:1(11Z)/16:0) PC(22:1(11Z)/16:0) [ C46 H91 N O8 P, tgt=, overall=52.62, db=52.62, Lipid ID=LMGP01012010, METLIN ID=76290 ] PC(22:1(11Z)/16:0) C46 H91 N O8 P 793.657 21.315 10 LMGP01012010 76290 (816.6448, 10829.23)(817.6535, 7965.17)(794.6688, 2737.56) 52.62 PC(22:1(11Z)/14:0) PC(22:1(11Z)/14:0) [ C44 H87 N O8 P, tgt=, overall=72.34, db=72.34, Lipid ID=LMGP01012006, METLIN ID=76286 ] PC(22:1(11Z)/14:0) C44 H87 N O8 P 787.6074 24.727999 10 LMGP01012006 76286 (813.634, 14797.0)(788.6137, 33344.41)(789.6208, 15846.07)(790.6128, 6934.24) 72.34 PC(22:1(11Z)/12:0) Esi+23.964003 PC(22:1(11Z)/12:0) [ C42 H83 N O8 P, tgt=, overall=32.61, db=32.61, Lipid ID=LMGP01012004, METLIN ID=76284 ] PC(22:1(11Z)/12:0) Esi+23.964003 C42 H83 N O8 P 782.5643 23.964003 10 LMGP01012004 76284 (783.571, 216911.61)(1566.1436, 5885.17)(1567.1478, 5389.83) 32.61 PC(22:1(11Z)/12:0) PC(22:1(11Z)/12:0) [ C42 H83 N O8 P, tgt=, overall=98.19, db=98.19, Lipid ID=LMGP01012004, METLIN ID=76284 ] PC(22:1(11Z)/12:0) C42 H83 N O8 P 759.5759 23.632002 10 LMGP01012004 76284 (1542.1407, 5837.21)(1543.1445, 5092.13)(760.5846, 232471.16)(761.5884, 111388.23)(762.592, 34040.16)(763.5833, 9608.27)(1520.1416, 3270.37)(1521.1532, 2605.44)(1522.148, 1006.12) 98.19 PC(20:3(8Z,11Z,14Z)/0:0) Esi+14.643999 PC(20:3(8Z,11Z,14Z)/0:0) [ C28 H53 N O7 P, tgt=, overall=61.45, db=61.45, Lipid ID=LMGP01050133, METLIN ID=76575 ] PC(20:3(8Z,11Z,14Z)/0:0) Esi+14.643999 C28 H53 N O7 P 545.3456 14.643999 10 LMGP01050133 76575 (568.3337, 1831034.8)(569.3409, 355194.9)(546.352, 3195291.5)(547.3598, 588489.9)(548.3621, 131826.12)(549.3631, 23526.55)(584.3111, 280682.25)(585.3138, 91570.13)(1129.6332, 39414.43)(1130.6316, 20961.28) 61.45 PC(19:1(9Z)/17:2(9Z,12Z)) PC(19:1(9Z)/17:2(9Z,12Z)) [ C44 H83 N O8 P, tgt=, overall=57.95, db=57.95, Lipid ID=LMGP01011766, METLIN ID=76046 ] PC(19:1(9Z)/17:2(9Z,12Z)) C44 H83 N O8 P 783.5747 23.632002 10 LMGP01011766 76046 (1590.143, 5494.76)(1591.1392, 4869.4)(784.5818, 132687.78)(785.589, 58023.76)(1606.9442, 810.74) 57.95 PC(18:4(6Z,9Z,12Z,15Z)/0:0) PC(18:4(6Z,9Z,12Z,15Z)/0:0) [ C26 H47 N O7 P, tgt=, overall=36.94, db=36.94, Lipid ID=LMGP01050129, METLIN ID=76571 ] PC(18:4(6Z,9Z,12Z,15Z)/0:0) C26 H47 N O7 P 515.2935 13.744001 10 LMGP01050129 76571 (538.2336, 9185.9)(539.2339, 6039.27)(1053.571, 17674.2)(258.6505, 29217.51)(259.1566, 17577.61)(516.306, 1.1997418E7)(1031.56, 11993.31) 36.94 PC(18:0/18:2(9Z,12Z)) PC(18:0/18:2(9Z,12Z)) [ C44 H85 N O8 P, tgt=, overall=64.09, db=64.09, Lipid ID=LMGP01010768, KEGG ID=C00157, METLIN ID=59487, HMP ID=HMDB08039 ] PC(18:0/18:2(9Z,12Z)) C44 H85 N O8 P 785.5941 23.632002 10 HMDB08039 C00157 LMGP01010768 59487 (1594.1644, 5142.86)(786.601, 176632.98)(787.6062, 86943.96)(1609.9369, 1073.58)(1610.934, 887.37) 64.09 PC(16:1(9Z)/2:0) PC(16:1(9Z)/2:0) [ C26 H51 N O8 P, tgt=, overall=79.90, db=79.90, Lipid ID=LMGP01010693, METLIN ID=39434 ] PC(16:1(9Z)/2:0) C26 H51 N O8 P 536.3325 15.360998 10 LMGP01010693 39434 (537.3398, 167170.55)(538.3428, 59063.45)(539.3444, 15630.73) 79.9 PC(16:0/O-1:0) Esi+15.502001 PC(16:0/O-1:0) [ C25 H53 N O7 P, tgt=, overall=97.35, db=97.35, Lipid ID=LMGP01080021, METLIN ID=76587 ] PC(16:0/O-1:0) Esi+15.502001 C25 H53 N O7 P 509.3534 15.502001 10 LMGP01080021 76587 (532.3642, 35020.34)(510.3562, 427634.12)(511.3587, 130849.38)(512.3609, 31416.72)(513.353, 6024.71)(1057.5754, 728.25)(1019.6949, 26946.22)(1020.6973, 7629.89) 97.35 PC(16:0/O-1:0) PC(16:0/O-1:0) [ C25 H53 N O7 P, tgt=, overall=97.36, db=97.36, Lipid ID=LMGP01080021, METLIN ID=76587 ] PC(16:0/O-1:0) C25 H53 N O7 P 509.3496 15.502001 10 LMGP01080021 76587 (532.338, 396870.28)(533.3417, 134807.39)(510.3559, 552678.9)(511.3586, 176525.72)(512.3611, 38003.66)(513.3597, 6179.99)(1058.5629, 1851.15)(1019.6943, 30375.28) 97.36 PC(15:1(9Z)/0:0) PC(15:1(9Z)/0:0) [ C23 H47 N O7 P, tgt=, overall=64.82, db=64.82, Lipid ID=LMGP01050125, METLIN ID=76567 ] PC(15:1(9Z)/0:0) C23 H47 N O7 P 479.3 15.038 10 LMGP01050125 76567 (502.2914, 653171.94)(503.2941, 199174.28)(480.3055, 1616681.4)(481.312, 241674.56)(482.316, 54113.61)(483.3185, 8038.82)(959.6102, 26589.55)(960.612, 16008.56) 64.82 PC(13:0/0:0)[U] PC(13:0/0:0)[U] [ C21 H45 N O7 P, tgt=, overall=69.58, db=69.58, Lipid ID=LMGP01050011, METLIN ID=40277 ] PC(13:0/0:0)[U] C21 H45 N O7 P 453.2841 14.565001 10 LMGP01050011 40277 (476.2704, 1341324.0)(477.2781, 198280.77)(454.2896, 1378527.2)(455.2964, 227681.05)(456.2988, 41243.16)(457.3017, 5927.83)(492.2483, 82422.91)(493.2525, 22938.6)(907.5831, 30933.65)(908.5954, 20710.27) 69.58 PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) Esi+24.468746 PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C39 H67 O7 P, tgt=, overall=83.36, db=83.36, Lipid ID=LMGP10030022, METLIN ID=82262 ] PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) Esi+24.468746 C39 H67 O7 P 678.4611 24.468746 16 LMGP10030022 82262 (679.4707, 46405.43)(680.474, 22745.69)(681.4782, 10307.76)(1357.941, 954.42) 83.36 PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C39 H67 O7 P, tgt=, overall=83.36, db=83.36, Lipid ID=LMGP10030022, METLIN ID=82262 ] PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) C39 H67 O7 P 678.4632 24.464998 10 LMGP10030022 82262 (679.4707, 46405.43)(680.474, 22745.69)(681.4782, 10307.76)(1357.9348, 935.39) 83.36 PA(P-16:0/20:4(5Z,8Z,11Z,14Z)) PA(P-16:0/20:4(5Z,8Z,11Z,14Z)) [ C39 H69 O7 P, tgt=, overall=52.39, db=52.39, Lipid ID=LMGP10030087, METLIN ID=82327 ] PA(P-16:0/20:4(5Z,8Z,11Z,14Z)) C39 H69 O7 P 702.4628 23.759125 16 LMGP10030087 82327 (703.4715, 322065.62)(704.4744, 162913.02)(705.4854, 72807.16) 52.39 PA(P-16:0/18:4(6Z,9Z,12Z,15Z)) PA(P-16:0/18:4(6Z,9Z,12Z,15Z)) [ C37 H65 O7 P, tgt=, overall=81.36, db=81.36, Lipid ID=LMGP10030015, METLIN ID=82255 ] PA(P-16:0/18:4(6Z,9Z,12Z,15Z)) C37 H65 O7 P 652.4439 23.80986 21 LMGP10030015 82255 (1327.893, 1730.9)(653.4557, 66855.99)(654.4587, 30105.96)(655.4632, 13829.68)(1343.8689, 3245.62)(1306.883, 517.76)(1307.8262, 3568.66) 81.36 PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) [ C45 H71 O8 P, tgt=, overall=86.05, db=86.05, Lipid ID=LMGP10010837, METLIN ID=82003 ] PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z)) C45 H71 O8 P 814.4513 8.039442 18 LMGP10010837 82003 (408.2338, 123819.34)(408.7359, 54967.82)(409.2274, 17776.17)(409.7435, 5078.42) 86.05 PA(22:2(13Z,16Z)/22:0) PA(22:2(13Z,16Z)/22:0) [ C47 H89 O8 P, tgt=, overall=40.18, db=40.18, Lipid ID=LMGP10010781, METLIN ID=81947 ] PA(22:2(13Z,16Z)/22:0) C47 H89 O8 P 812.6249 23.969995 12 LMGP10010781 81947 (813.6304, 21080.08)(814.6406, 12572.88)(1664.2262, 229.79)(1665.2043, 735.06) 40.18 PA(17:1(9Z)/0:0) PA(17:1(9Z)/0:0) [ C20 H39 O7 P, tgt=, overall=72.66, db=72.66, Lipid ID=LMGP10050002, METLIN ID=3887 ] PA(17:1(9Z)/0:0) C20 H39 O7 P 422.2436 20.369001 10 LMGP10050002 3887 (423.2524, 11109.59)(424.2481, 2145.74) 72.66 PA(12:0/14:0) PA(12:0/14:0) [ C29 H57 O8 P, tgt=, overall=83.88, db=83.88, Lipid ID=LMGP10010981, METLIN ID=82147 ] PA(12:0/14:0) C29 H57 O8 P 586.3572 23.114548 22 LMGP10010981 82147 (587.3673, 31724.43)(588.369, 13303.63)(589.375, 3368.98) 83.88 Oxfendazole Oxfendazole [ C15 H13 N3 O3 S, tgt=, overall=36.07, db=36.07, CAS ID=53716-50-0, METLIN ID=43289 ] 53716-50-0 Oxfendazole C15 H13 N3 O3 S 315.0664 1.1775 18 43289 (338.0516, 22961.24)(339.054, 4996.97)(316.0743, 28173.62)(317.0736, 9396.03)(318.0683, 14879.16)(354.0352, 26361.03)(355.1798, 191.56) 36.07 Oryzalic acid B Esi+11.344602 Oryzalic acid B [ C20 H30 O5, tgt=, overall=68.18, db=68.18, CAS ID=, METLIN ID=93348, HMP ID=HMDB38693 ] Oryzalic acid B Esi+11.344602 C20 H30 O5 367.2366 11.344602 10 HMDB38693 93348 (368.2435, 26612.37)(369.2438, 7974.4) 68.18 Ondansetron Ondansetron [ C18 H19 N3 O, tgt=, overall=83.45, db=83.45, CAS ID=99614-02-5, KEGG ID=C07325, METLIN ID=1646, HMP ID=HMDB05035 ] 99614-02-5 Ondansetron C18 H19 N3 O 315.1376 4.480001 15 HMDB05035 C07325 1646 (316.1442, 133546.61)(317.1466, 27465.81)(318.1451, 6386.84) 83.45 Omphalotin B Omphalotin B [ C74 H123 N13 O18, tgt=, overall=67.89, db=67.89, CAS ID=208394-46-1, METLIN ID=88180, HMP ID=HMDB32096 ] 208394-46-1 Omphalotin B C74 H123 N13 O18 1481.9037 14.569 10 HMDB32096 88180 (1504.899, 23403.48)(1505.9023, 19733.16)(1506.9313, 13810.35)(741.9612, 35422.68)(742.4598, 29525.89)(742.9624, 12916.68)(1482.909, 14916.48)(752.9513, 24052.88)(753.4521, 25491.13)(753.9529, 13277.9) 67.89 Oleoyl Ethanolamide Oleoyl Ethanolamide [ C20 H39 N O2, tgt=, overall=66.79, db=66.79, Lipid ID=LMFA08040015, CAS ID=111-58-0, METLIN ID=24103, HMP ID=HMDB02088 ] 111-58-0 Oleoyl Ethanolamide C20 H39 N O2 342.3263 10.373 10 HMDB02088 LMFA08040015 24103 (343.3335, 10436.63)(344.3316, 3124.47) 66.79 Nostopeptolide A2 Nostopeptolide A2 [ C52 H78 N10 O14, tgt=, overall=45.38, db=45.38, KEGG ID=C15698, METLIN ID=71032 ] Nostopeptolide A2 C52 H78 N10 O14 1066.5708 14.569 10 C15698 71032 (553.2737, 7763.0)(553.7806, 3900.54)(534.2931, 5732049.5)(1067.6146, 18641.61) 45.38 Norselic acid A Norselic acid A [ C29 H40 O4, tgt=, overall=94.25, db=94.25, Lipid ID=LMST01040189, METLIN ID=84125 ] Norselic acid A C29 H40 O4 452.2911 6.633034 29 LMST01040189 84125 (475.2825, 183175.33)(476.2839, 58510.12)(477.2848, 11878.26)(227.1483, 2592.97)(453.3018, 50071.24)(454.3052, 14333.16)(455.3071, 3194.11)(491.257, 12066.21)(492.2555, 4067.01)(493.2495, 5038.07) 94.25 Norchelerythrine Norchelerythrine [ C20 H15 N O4, tgt=, overall=97.01, db=97.01, CAS ID=6900-99-8, KEGG ID=C12226, METLIN ID=69377 ] 6900-99-8 Norchelerythrine C20 H15 N O4 333.1006 5.2036924 26 C12226 69377 (356.0961, 18515.04)(357.0959, 6020.81)(334.1078, 47290.08)(335.1111, 12137.23)(336.113, 1398.25) 97.01 Nonacosanoic acid Nonacosanoic acid [ C29 H58 O2, tgt=, overall=57.81, db=57.81, Lipid ID=LMFA01010029, CAS ID=4250-38-8, METLIN ID=4214, HMP ID=HMDB02230 ] 4250-38-8 Nonacosanoic acid C29 H58 O2 438.4409 8.898001 10 HMDB02230 LMFA01010029 4214 (439.4483, 582944.06)(440.4514, 60009.16)(441.4594, 5058.16) 57.81 Nimesulide Nimesulide [ C13 H12 N2 O5 S, tgt=, overall=52.54, db=52.54, CAS ID=51803-78-2, METLIN ID=44341 ] 51803-78-2 Nimesulide C13 H12 N2 O5 S 308.0443 1.564 10 44341 (331.0676, 21033.48)(177.0117, 29976.79)(177.5154, 543.03)(155.0276, 8190.77)(155.5231, 794.35)(309.0845, 20014.44) 52.54 Nicotine glucuronide Nicotine glucuronide [ C16 H23 N2 O6, tgt=, overall=84.27, db=84.27, CAS ID=152306-59-7, METLIN ID=6127, HMP ID=HMDB01272 ] 152306-59-7 Nicotine glucuronide C16 H23 N2 O6 338.1462 1.2635385 13 HMDB01272 6127 (361.1371, 16531.47)(362.136, 719.78)(339.1561, 50674.0)(340.1585, 13194.75)(341.1598, 4069.23)(377.098, 27619.88)(378.1036, 1283.98) 84.27 NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) [ C79 H141 N3 O32, tgt=, overall=75.41, db=75.41, Lipid ID=LMSP0601FF07, METLIN ID=57208 ] NeuGcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C79 H141 N3 O32 1643.9537 14.259001 10 LMSP0601FF07 57208 (822.9834, 133256.97)(823.4867, 111354.27)(823.9871, 57604.48)(1644.966, 80823.75)(1645.9663, 69900.14)(1646.9707, 48683.5) 75.41 Nervonoylacetone Nervonoylacetone [ C27 H50 O2, tgt=, overall=60.07, db=60.07, CAS ID=, METLIN ID=91136, HMP ID=HMDB35950 ] Nervonoylacetone C27 H50 O2 428.365 22.647589 24 HMDB35950 91136 (429.372, 48796.42)(430.3763, 18896.6)(431.3582, 8907.82) 60.07 Neolinustatin Neolinustatin [ C17 H29 N O11, tgt=, overall=70.46, db=70.46, CAS ID=72229-42-6, KEGG ID=C08336, METLIN ID=66915 ] 72229-42-6 Neolinustatin C17 H29 N O11 423.1728 12.877001 10 C08336 66915 (424.1806, 57632.15)(425.1847, 16006.72) 70.46 Neoarctin B Neoarctin B [ C42 H46 O12, tgt=, overall=53.62, db=53.62, KEGG ID=C17683, METLIN ID=71860 ] Neoarctin B C42 H46 O12 764.2811 15.497 10 C17683 71860 (765.2857, 16167.19)(766.2878, 4347.85) 53.62 Navenone B Navenone B [ C16 H16 O, tgt=, overall=96.26, db=96.26, CAS ID=62695-68-5, KEGG ID=C17020, METLIN ID=71505 ] 62695-68-5 Navenone B C16 H16 O 224.119 11.2025 16 C17020 71505 (247.1087, 10712.03)(225.1276, 24690.32)(226.1296, 4235.44)(227.1266, 310.36) 96.26 Naphazoline Naphazoline [ C14 H14 N2, tgt=, overall=62.51, db=62.51, CAS ID=835-31-4, METLIN ID=43269 ] 835-31-4 Naphazoline C14 H14 N2 210.115 4.89605 20 43269 (211.1255, 42703.23)(212.1261, 7448.09) 62.51 Naloxol Esi+5.1059046 Naloxol [ C19 H23 N O4, tgt=, overall=90.13, db=90.13, CAS ID=58691-01-3, METLIN ID=1419 ] 58691-01-3 Naloxol Esi+5.1059046 C19 H23 N O4 329.1655 5.1059046 21 1419 (330.1707, 88390.67)(331.1724, 19644.6)(332.1686, 4337.52) 90.13 Naloxol Naloxol [ C19 H23 N O4, tgt=, overall=92.94, db=92.94, CAS ID=58691-01-3, METLIN ID=1419 ] 58691-01-3 Naloxol C19 H23 N O4 329.1633 5.3563333 21 1419 (330.1715, 87692.32)(331.1736, 19285.31)(332.1743, 2942.75) 92.94 N5-Hexanoylspermidine N5-Hexanoylspermidine [ C13 H29 N3 O, tgt=, overall=71.46, db=71.46, CAS ID=97141-37-2, METLIN ID=86350, HMP ID=HMDB29568 ] 97141-37-2 N5-Hexanoylspermidine C13 H29 N3 O 243.2311 10.8607645 17 HMDB29568 86350 (122.6205, 279.54)(244.2363, 1996913.6)(245.2428, 188753.53)(246.2451, 20233.49) 71.46 N3'-Acetylapramycin N3'-Acetylapramycin [ C23 H43 N5 O12, tgt=, overall=43.17, db=43.17, KEGG ID=C02856, METLIN ID=65851 ] N3'-Acetylapramycin C23 H43 N5 O12 581.2878 14.408 10 C02856 65851 (291.6495, 90982.7)(292.1515, 30834.82)(292.6498, 7985.67)(582.293, 1990986.2)(583.2995, 387346.3) 43.17 N2-Acetyl-L-aminoadipyl-?-phosphate N2-Acetyl-L-aminoadipyl-?-phosphate [ C8 H14 N O8 P, tgt=, overall=67.29, db=67.29, CAS ID=, KEGG ID=C12987, METLIN ID=63445 ] N2-Acetyl-L-aminoadipyl-?-phosphate C8 H14 N O8 P 283.0436 4.4132004 15 C12987 63445 (306.0313, 47132.67)(307.033, 9497.05)(284.0502, 955611.2)(285.0553, 115595.68)(286.0529, 61448.15) 67.29 N1,N5,N10-Tricoumaroyl spermidine N1,N5,N10-Tricoumaroyl spermidine [ C34 H37 N3 O6, tgt=, overall=93.53, db=93.53, CAS ID=, KEGG ID=C18069, METLIN ID=64160 ] N1,N5,N10-Tricoumaroyl spermidine C34 H37 N3 O6 583.2695 11.911001 10 C18069 64160 (606.2589, 108978.79)(607.2622, 40476.16)(608.2682, 7901.13)(584.2781, 65974.13)(585.2823, 19777.67)(622.2318, 30716.61)(623.2439, 13073.3) 93.53 N-stearoyl valine N-stearoyl valine [ C23 H45 N O3, tgt=, overall=74.06, db=74.06, Lipid ID=LMFA08020122, METLIN ID=75504 ] N-stearoyl valine C23 H45 N O3 405.3213 23.846003 10 LMFA08020122 75504 (406.328, 8269.75)(407.3324, 2621.01) 74.06 N-stearoyl glutamic acid Esi+16.438997 N-stearoyl glutamic acid [ C23 H43 N O5, tgt=, overall=76.88, db=76.88, Lipid ID=LMFA08020090, METLIN ID=75472 ] N-stearoyl glutamic acid Esi+16.438997 C23 H43 N O5 413.3116 16.438997 10 LMFA08020090 75472 (414.322, 26520.16)(415.3237, 7892.69) 76.88 N-stearoyl alanine N-stearoyl alanine [ C21 H41 N O3, tgt=, overall=76.74, db=76.74, Lipid ID=LMFA08020125, METLIN ID=75507 ] N-stearoyl alanine C21 H41 N O3 355.3101 13.0720005 10 LMFA08020125 75507 (356.3172, 50506.12)(357.3198, 13953.67) 76.74 N-palmitoyl threonine N-palmitoyl threonine [ C20 H39 N O4, tgt=, overall=48.15, db=48.15, Lipid ID=LMFA08020107, METLIN ID=75489 ] N-palmitoyl threonine C20 H39 N O4 357.2906 13.01 10 LMFA08020107 75489 (358.2971, 35617.7)(359.3044, 10703.52) 48.15 N-palmitoyl serine N-palmitoyl serine [ C19 H37 N O4, tgt=, overall=64.29, db=64.29, Lipid ID=LMFA08020101, METLIN ID=75483 ] N-palmitoyl serine C19 H37 N O4 343.2732 10.645001 15 LMFA08020101 75483 (344.2824, 128024.7)(345.2839, 30149.15) 64.29 N-dodecanoyl-L-Homoserine lactone-3-hydrazone-fluorescein N-dodecanoyl-L-Homoserine lactone-3-hydrazone-fluorescein [ C37 H40 N4 O8 S, tgt=, overall=65.35, db=65.35, METLIN ID=64901 ] N-dodecanoyl-L-Homoserine lactone-3-hydrazone-fluorescein C37 H40 N4 O8 S 700.2636 7.6687493 16 64901 (701.2694, 12900.62)(702.2682, 6412.3)(703.2535, 3602.77) 65.35 N-arachidonoyl histidine N-arachidonoyl histidine [ C26 H39 N3 O3, tgt=, overall=54.47, db=54.47, Lipid ID=LMFA08020131, METLIN ID=75513 ] N-arachidonoyl histidine C26 H39 N3 O3 441.3019 12.46225 12 LMFA08020131 75513 (464.2924, 194822.72)(465.2958, 51023.38)(442.3142, 101295.38)(443.3168, 31321.75)(444.3199, 6352.03) 54.47 N-Ornithyl-L-taurine Esi+1.9869998 N-Ornithyl-L-taurine [ C7 H17 N3 O4 S, tgt=, overall=47.24, db=47.24, CAS ID=98349-67-8, METLIN ID=89331, HMP ID=HMDB33519 ] 98349-67-8 N-Ornithyl-L-taurine Esi+1.9869998 C7 H17 N3 O4 S 239.0933 1.9869998 10 HMDB33519 89331 (262.0829, 63131.08)(240.1024, 53146.52)(241.1024, 16291.27)(278.0495, 25630.41)(279.067, 679.69)(517.1617, 360.43)(518.1976, 3620.72) 47.24 N-Ornithyl-L-taurine N-Ornithyl-L-taurine [ C7 H17 N3 O4 S, tgt=, overall=39.83, db=39.83, CAS ID=98349-67-8, METLIN ID=89331, HMP ID=HMDB33519 ] 98349-67-8 N-Ornithyl-L-taurine C7 H17 N3 O4 S 239.093 1.9756664 15 HMDB33519 89331 (262.0819, 79784.27)(263.0816, 23738.52)(240.101, 54970.66)(241.1032, 14369.0)(278.0569, 29138.98)(279.0599, 10604.94)(517.1756, 882.9)(518.2009, 2287.6)(519.1974, 606.34) 39.83 N-Nitrosothiazolidine-4-carboxylic acid N-Nitrosothiazolidine-4-carboxylic acid [ C4 H6 N2 O3 S, tgt=, overall=82.64, db=82.64, CAS ID=86594-16-3, METLIN ID=94727, HMP ID=HMDB40192 ] 86594-16-3 N-Nitrosothiazolidine-4-carboxylic acid C4 H6 N2 O3 S 162.011 3.2848177 33 HMDB40192 94727 (347.0027, 7862.14)(163.0161, 2744401.8)(164.0221, 79541.05)(165.0236, 15710.56)(362.9999, 10178.31) 82.64 N-Nitrosopyrrolidine N-Nitrosopyrrolidine [ C4 H8 N2 O, tgt=, overall=76.76, db=76.76, CAS ID=930-55-2, KEGG ID=C19285, METLIN ID=73003 ] 930-55-2 N-Nitrosopyrrolidine C4 H8 N2 O 122.0452 0.9139999 11 C19285 73003 (123.0534, 111395.3)(124.0491, 12764.74)(125.0519, 2280.98) 76.76 N-Hydroxyl-tryptamine Esi+0.9645001 N-Hydroxyl-tryptamine [ C10 H12 N2 O, tgt=, overall=83.50, db=83.50, CAS ID=, KEGG ID=C17203, METLIN ID=63561 ] N-Hydroxyl-tryptamine Esi+0.9645001 C10 H12 N2 O 176.0941 0.9645001 12 C17203 63561 (199.0819, 27547.43)(177.1016, 2287929.2)(178.1077, 129739.63)(179.1088, 13127.95)(215.0515, 14460.68)(391.1765, 4211.25)(353.0376, 353.58)(354.0375, 17153.93)(355.0491, 1565.78) 83.5 N-Hydroxy-L-tryptophan N-Hydroxy-L-tryptophan [ C11 H12 N2 O3, tgt=, overall=72.87, db=72.87, KEGG ID=C19716, METLIN ID=73314 ] N-Hydroxy-L-tryptophan C11 H12 N2 O3 220.0828 1.2623076 13 C19716 73314 (243.0738, 18872.91)(221.0908, 65281.7)(222.096, 11110.1) 72.87 N-Hexadecanoylpyrrolidine N-Hexadecanoylpyrrolidine [ C20 H39 N O, tgt=, overall=77.24, db=77.24, CAS ID=70974-48-0, METLIN ID=88667, HMP ID=HMDB32740 ] 70974-48-0 N-Hexadecanoylpyrrolidine C20 H39 N O 309.3019 19.599808 21 HMDB32740 88667 (310.3075, 64557.42)(311.311, 15971.83)(312.3147, 2502.98) 77.24 N-Didesethylquinagolide glucuronide N-Didesethylquinagolide glucuronide [ C22 H33 N3 O9 S, tgt=, overall=56.78, db=56.78, CAS ID=, METLIN ID=2210 ] N-Didesethylquinagolide glucuronide C22 H33 N3 O9 S 515.1903 14.01 10 2210 (538.1784, 12839.18)(258.6019, 18797.03)(259.1031, 7835.25)(516.1987, 145211.94)(517.2037, 48437.92) 56.78 N-Desmethylaminopyrine N-Desmethylaminopyrine [ C12 H15 N3 O, tgt=, overall=87.79, db=87.79, CAS ID=, METLIN ID=85278, HMP ID=HMDB13839 ] N-Desmethylaminopyrine C12 H15 N3 O 217.1201 1.7322854 14 HMDB13839 85278 (218.13, 291948.88)(219.1324, 57004.38)(220.1339, 7099.82) 87.79 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid [ C9 H10 N2 O4, tgt=, overall=67.25, db=67.25, CAS ID=32507-69-0, METLIN ID=87941, HMP ID=HMDB31813 ] 32507-69-0 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid C9 H10 N2 O4 210.0637 7.186 10 HMDB31813 87941 (233.0544, 2169.31)(234.167, 337.37)(235.184, 211.29)(211.073, 64744.76)(212.0775, 8859.03) 67.25 N-Acetylprimaquine N-Acetylprimaquine [ C17 H23 N3 O2, tgt=, overall=59.00, db=59.00, CAS ID=77229-67-5, METLIN ID=2079 ] 77229-67-5 N-Acetylprimaquine C17 H23 N3 O2 301.181 10.54 10 2079 (324.1649, 25667.42)(302.1836, 1364513.5)(303.188, 145119.34)(304.1844, 49615.52) 59 N-Acetylgalactosaminyl lactose N-Acetylgalactosaminyl lactose [ C20 H35 N O16, tgt=, overall=44.99, db=44.99, CAS ID=, METLIN ID=95992, HMP ID=HMDB41622 ] N-Acetylgalactosaminyl lactose C20 H35 N O16 545.1968 14.0529995 10 HMDB41622 95992 (546.2073, 188061.61)(547.2108, 57102.83)(1129.3542, 3824.2) 44.99 N-Acetyl-O-demethylpuromycin Esi+23.762783 N-Acetyl-O-demethylpuromycin [ C23 H29 N7 O6, tgt=, overall=49.99, db=49.99, CAS ID=, KEGG ID=C07031, METLIN ID=64569 ] N-Acetyl-O-demethylpuromycin Esi+23.762783 C23 H29 N7 O6 516.2402 23.762783 23 C07031 64569 (517.2489, 6398.07)(518.256, 2258.9)(519.2629, 2656.46)(520.2798, 889.97) 49.99 N-Acetyl-O-demethylpuromycin N-Acetyl-O-demethylpuromycin [ C23 H29 N7 O6, tgt=, overall=23.00, db=23.00, CAS ID=, KEGG ID=C07031, METLIN ID=64569 ] N-Acetyl-O-demethylpuromycin C23 H29 N7 O6 499.2211 13.738001 10 C07031 64569 (522.2242, 45802.01)(523.2252, 14301.57)(250.6153, 7687.55)(500.2293, 651478.0)(538.1869, 15246.11) 23 N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine [ C33 H54 N6 O20, tgt=, overall=49.27, db=49.27, KEGG ID=C04876, METLIN ID=66273 ] N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine C33 H54 N6 O20 854.3368 6.7360625 16 C04876 66273 (428.1779, 24238.97)(428.6789, 10372.52)(429.165, 7838.73)(429.6732, 1155.22) 49.27 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine [ C38 H74 N2 O5, tgt=, overall=55.54, db=55.54, Lipid ID=LMFA00000003, METLIN ID=45742 ] N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine C38 H74 N2 O5 655.5853 23.716997 10 LMFA00000003 45742 (656.5936, 9996.79)(657.5934, 5747.99) 55.54 N-(2-hydroxyethyl)henicosanamide N-(2-hydroxyethyl)henicosanamide [ C23 H47 N O2, tgt=, overall=47.36, db=47.36, CAS ID=, METLIN ID=3724 ] N-(2-hydroxyethyl)henicosanamide C23 H47 N O2 369.3612 14.775999 10 3724 (370.3644, 1170115.5)(371.3709, 202465.12) 47.36 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, tgt=, overall=81.51, db=81.51, Lipid ID=LMFA08020053, METLIN ID=36721 ] N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine C28 H42 N2 O3 S 508.2698 23.160997 10 LMFA08020053 36721 (509.2785, 42707.69)(510.2824, 14241.62)(511.2843, 6936.14) 81.51 N-(1-Deoxy-1-fructosyl)phenylalanine N-(1-Deoxy-1-fructosyl)phenylalanine [ C15 H21 N O7, tgt=, overall=98.43, db=98.43, CAS ID=87251-83-0, METLIN ID=92654, HMP ID=HMDB37846 ] 87251-83-0 N-(1-Deoxy-1-fructosyl)phenylalanine C15 H21 N O7 349.1141 5.9905014 22 HMDB37846 92654 (350.1213, 269831.75)(351.1245, 46871.36)(352.129, 11334.66) 98.43 N-(1-Deoxy-1-fructosyl)isoleucine N-(1-Deoxy-1-fructosyl)isoleucine [ C12 H23 N O7, tgt=, overall=58.10, db=58.10, CAS ID=87304-79-8, METLIN ID=94329, HMP ID=HMDB39780 ] 87304-79-8 N-(1-Deoxy-1-fructosyl)isoleucine C12 H23 N O7 293.1467 1.5595001 12 HMDB39780 94329 (316.1384, 34797.53)(317.1398, 8665.04)(294.1521, 24144.04)(295.1535, 6170.32)(296.1493, 4447.73) 58.1 N,O-Didesmethylverapamil N,O-Didesmethylverapamil [ C25 H34 N2 O4, tgt=, overall=87.24, db=87.24, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil C25 H34 N2 O4 443.2841 15.385 10 3013 (444.2881, 168977.8)(445.2909, 46190.21)(446.2941, 9851.44) 87.24 N,N-diisopropyl-3-nitrobenzamide N,N-diisopropyl-3-nitrobenzamide [ C13 H18 N2 O3, tgt=, overall=97.70, db=97.70, METLIN ID=96347 ] N,N-diisopropyl-3-nitrobenzamide C13 H18 N2 O3 250.1279 8.464287 14 96347 (251.1391, 132778.44)(252.1418, 23466.88)(253.1472, 3159.83) 97.7 N,N-Diisopropyltryptamine N,N-Diisopropyltryptamine [ C16 H24 N2, tgt=, overall=48.77, db=48.77, CAS ID=14780-24-6, METLIN ID=3312 ] 14780-24-6 N,N-Diisopropyltryptamine C16 H24 N2 261.2189 11.39 10 3312 (262.2259, 26203.98)(263.2254, 6621.81) 48.77 N(alpha)-t-Butoxycarbonyl-L-leucine N(alpha)-t-Butoxycarbonyl-L-leucine [ C11 H21 N O4, tgt=, overall=96.37, db=96.37, KEGG ID=C04301, METLIN ID=66157 ] N(alpha)-t-Butoxycarbonyl-L-leucine C11 H21 N O4 253.1278 2.10145 20 C04301 66157 (254.136, 542459.7)(255.1385, 83078.34)(256.1399, 11438.13) 96.37 N(6)-(Octanoyl)lysine N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, tgt=, overall=79.14, db=79.14, METLIN ID=62422, HMP ID=HMDB11684 ] N(6)-(Octanoyl)lysine C14 H28 N2 O3 289.232 8.5805 14 HMDB11684 62422 (290.2422, 9641.91)(291.2458, 2436.29)(292.2499, 424.11) 79.14 Myxothiazol Z Myxothiazol Z [ C26 H34 N2 O4 S2, tgt=, overall=82.30, db=82.30, KEGG ID=C15675, METLIN ID=71011 ] Myxothiazol Z C26 H34 N2 O4 S2 524.1735 6.9184012 20 C15675 71011 (525.1862, 25107.98)(526.1876, 6313.78)(527.1841, 5245.99) 82.3 Myxochelin A Myxochelin A [ C20 H24 N2 O7, tgt=, overall=52.53, db=52.53, CAS ID=120243-02-9, KEGG ID=C12220, METLIN ID=69371 ] 120243-02-9 Myxochelin A C20 H24 N2 O7 404.1581 6.6050005 10 C12220 69371 (203.5763, 1001.89)(405.168, 19178.45)(406.1636, 40131.54)(407.1783, 12159.61) 52.53 Mycinamicin VII Mycinamicin VII [ C29 H47 N O7, tgt=, overall=65.48, db=65.48, KEGG ID=C15683, METLIN ID=71018 ] Mycinamicin VII C29 H47 N O7 521.3304 13.976 10 C15683 71018 (522.3428, 4126326.5)(523.3495, 373628.1)(524.357, 55031.63) 65.48 Musabalbisiane C Musabalbisiane C [ C28 H40 O12, tgt=, overall=98.62, db=98.62, CAS ID=143183-60-2, METLIN ID=93337, HMP ID=HMDB38682 ] 143183-60-2 Musabalbisiane C C28 H40 O12 568.2515 6.5795007 24 HMDB38682 93337 (569.26, 289890.53)(570.2633, 85353.79)(571.2659, 20299.63)(572.2645, 4908.98) 98.62 Muricatacin Muricatacin [ C17 H32 O3, tgt=, overall=68.00, db=68.00, CAS ID=134698-86-5, METLIN ID=93340, HMP ID=HMDB38685 ] 134698-86-5 Muricatacin C17 H32 O3 306.2141 0.8230001 10 HMDB38685 93340 (307.2224, 102999.78)(308.2242, 17769.71) 68 Moricizine sulfone Moricizine sulfone [ C22 H25 N3 O6 S, tgt=, overall=68.14, db=68.14, CAS ID=151391-67-2, METLIN ID=1348 ] 151391-67-2 Moricizine sulfone C22 H25 N3 O6 S 476.1782 5.769863 22 1348 (477.1829, 22295.63)(478.1902, 5437.42)(479.182, 2596.52) 68.14 Monobenzone Monobenzone [ C13 H12 O2, tgt=, overall=80.51, db=80.51, CAS ID=, KEGG ID=C14244, METLIN ID=43264 ] Monobenzone C13 H12 O2 222.0648 11.214669 15 C14244 43264 (223.0719, 63143.96)(224.0766, 8162.41) 80.51 Miraxanthin-III Miraxanthin-III [ C17 H18 N2 O5, tgt=, overall=73.60, db=73.60, CAS ID=5589-85-5, KEGG ID=C08556, METLIN ID=67062 ] 5589-85-5 Miraxanthin-III C17 H18 N2 O5 352.106 9.375502 12 C08556 67062 (353.1116, 23499.33)(354.1151, 6212.4) 73.6 Mirasan Esi+0.8560001 Mirasan [ C13 H21 Cl N2, tgt=, overall=40.10, db=40.10, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ] 2519-75-7 Mirasan Esi+0.8560001 C13 H21 Cl N2 240.1454 0.8560001 14 C11716 69173 (241.1489, 2128034.0)(242.1559, 144005.66)(243.1556, 36775.88) 40.1 Mirasan Mirasan [ C13 H21 Cl N2, tgt=, overall=40.10, db=40.10, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ] 2519-75-7 Mirasan C13 H21 Cl N2 240.1447 0.8520001 10 C11716 69173 (241.1489, 2128034.0)(242.1559, 144005.66)(243.1556, 36775.88) 40.1 Microcystin YR Microcystin YR [ C52 H72 N10 O13, tgt=, overall=70.89, db=70.89, CAS ID=101064-48-6, KEGG ID=C19997, METLIN ID=73482 ] 101064-48-6 Microcystin YR C52 H72 N10 O13 1088.5023 8.648001 10 C19997 73482 (545.2565, 29814.12)(545.7544, 16486.58)(546.2608, 7455.58) 70.89 Methylnitrosourea Methylnitrosourea [ C2 H5 N3 O2, tgt=, overall=98.12, db=98.12, CAS ID=684-93-5, KEGG ID=C14595, METLIN ID=70188 ] 684-93-5 Methylnitrosourea C2 H5 N3 O2 120.0646 0.80788237 17 C14595 70188 (121.072, 278718.47)(122.0732, 16396.3)(123.0709, 1667.93) 98.12 Methyl 1-methoxy-1H-indole-3-carboxylate Methyl 1-methoxy-1H-indole-3-carboxylate [ C11 H11 N O3, tgt=, overall=75.34, db=75.34, CAS ID=18377-50-9, METLIN ID=88682, HMP ID=HMDB32755 ] 18377-50-9 Methyl 1-methoxy-1H-indole-3-carboxylate C11 H11 N O3 205.0747 3.1351538 13 HMDB32755 88682 (228.059, 288989.44)(229.0608, 26768.57)(206.079, 1012858.1)(207.0843, 88397.54)(208.0872, 8967.36) 75.34 Metharbital Metharbital [ C9 H14 N2 O3, tgt=, overall=72.88, db=72.88, CAS ID=50-11-3, METLIN ID=85385, HMP ID=HMDB14606 ] 11/3/1950 Metharbital C9 H14 N2 O3 215.124 0.8775454 11 HMDB14606 85385 (216.134, 329602.38)(217.135, 56012.82) 72.88 Methandriol dipropionate Methandriol dipropionate [ C26 H40 O4, tgt=, overall=85.42, db=85.42, CAS ID=3593-85-9, KEGG ID=C14634, METLIN ID=70222 ] 3593-85-9 Methandriol dipropionate C26 H40 O4 416.2878 10.409499 12 C14634 70222 (417.2982, 15700.4)(418.3074, 4358.38)(419.3132, 712.1) 85.42 Meta-Tyrosine Meta-Tyrosine [ C9 H11 N O3, tgt=, overall=73.81, db=73.81, CAS ID=, METLIN ID=96284, HMP ID=HMDB59720 ] Meta-Tyrosine C9 H11 N O3 181.0733 0.9452632 19 HMDB59720 96284 (204.0646, 236851.78)(182.0805, 2749811.0)(183.0869, 142645.78)(401.1182, 4554.5) 73.81 Met-Tyr-OH Esi+7.1282134 Met-Tyr-OH [ C19 H20 N2 O7 S, tgt=, overall=88.93, db=88.93, CAS ID=, KEGG ID=, METLIN ID=65173 ] Met-Tyr-OH Esi+7.1282134 C19 H20 N2 O7 S 420.1004 7.1282134 14 65173 (421.107, 17048.12)(422.1092, 3942.38)(423.1094, 389.82) 88.93 Met Trp Met Met Trp Met [ C21 H30 N4 O4 S2, tgt=, overall=55.92, db=55.92, METLIN ID=21635 ] Met Trp Met C21 H30 N4 O4 S2 466.1749 6.6619997 10 21635 (467.1813, 49063.3)(468.186, 16365.66)(469.1842, 9072.56) 55.92 Met Lys His Met Lys His [ C17 H30 N6 O4 S, tgt=, overall=93.46, db=93.46, METLIN ID=21819 ] Met Lys His C17 H30 N6 O4 S 431.2281 5.875124 24 21819 (432.2392, 283448.3)(433.2421, 64553.42)(434.2439, 18665.21) 93.46 Melamine Melamine [ C3 H6 N6, tgt=, overall=71.31, db=71.31, CAS ID=108-78-1, KEGG ID=C08737, METLIN ID=67157 ] 108-78-1 Melamine C3 H6 N6 148.0478 1.5699999 10 C08737 67157 (149.0546, 195370.02)(150.0569, 24142.51) 71.31 Mefenacet Mefenacet [ C16 H14 N2 O2 S, tgt=, overall=79.62, db=79.62, CAS ID=73250-68-7, KEGG ID=C14525, METLIN ID=70126 ] 73250-68-7 Mefenacet C16 H14 N2 O2 S 320.0567 6.968941 33 C14525 70126 (321.0647, 514031.38)(322.0673, 94015.31)(323.0821, 18576.61) 79.62 Medicoside I Medicoside I [ C52 H84 O22, tgt=, overall=57.95, db=57.95, CAS ID=107241-23-6, METLIN ID=93868, HMP ID=HMDB39280 ] 107241-23-6 Medicoside I C52 H84 O22 1060.5442 14.330999 10 HMDB39280 93868 (1083.5458, 93459.09)(553.2625, 15355.55)(553.7634, 6782.3)(531.2761, 79577.41)(531.7782, 53227.32)(1061.5518, 6512993.5)(1062.5538, 4336989.0) 57.95 Medicagenic acid beta-maltoside Medicagenic acid beta-maltoside [ C42 H66 O16, tgt=, overall=34.25, db=34.25, CAS ID=49792-25-8, METLIN ID=93877, HMP ID=HMDB39290 ] 49792-25-8 Medicagenic acid beta-maltoside C42 H66 O16 826.4365 24.411463 24 HMDB39290 93877 (827.4446, 4472.79)(828.4556, 3063.32)(829.4577, 1583.06) 34.25 Mebrofenin Esi+4.441308 Mebrofenin [ C15 H19 Br N2 O5, tgt=, overall=35.54, db=35.54, CAS ID=, METLIN ID=43234 ] Mebrofenin Esi+4.441308 C15 H19 Br N2 O5 403.0807 4.441308 13 43234 (404.0851, 24531.29)(405.0877, 5426.57) 35.54 Mebrofenin Mebrofenin [ C15 H19 Br N2 O5, tgt=, overall=47.21, db=47.21, CAS ID=, METLIN ID=43234 ] Mebrofenin C15 H19 Br N2 O5 386.0514 1.2270001 10 43234 (409.0411, 34251.3)(387.0555, 43488.35)(388.0506, 10071.77)(425.018, 10444.09) 47.21 Matsutakeside I Matsutakeside I [ C30 H36 O14, tgt=, overall=75.45, db=75.45, CAS ID=, METLIN ID=91773, HMP ID=HMDB36746 ] Matsutakeside I C30 H36 O14 620.2062 7.912692 13 HMDB36746 91773 (621.2137, 72346.36)(622.2177, 27600.73)(623.2213, 9058.47) 75.45 Marmesin rutinoside Esi+7.7258463 Marmesin rutinoside [ C26 H34 O13, tgt=, overall=60.02, db=60.02, CAS ID=159650-11-0, METLIN ID=95811, HMP ID=HMDB41413 ] 159650-11-0 Marmesin rutinoside Esi+7.7258463 C26 H34 O13 571.228 7.7258463 13 HMDB41413 95811 (572.2344, 14816.19)(573.2364, 8171.17)(574.2295, 3557.93) 60.02 Mangostenol Mangostenol [ C24 H26 O7, tgt=, overall=80.41, db=80.41, CAS ID=437711-43-8, METLIN ID=94455, HMP ID=HMDB39912 ] 437711-43-8 Mangostenol C24 H26 O7 443.1942 7.4110003 10 HMDB39912 94455 (444.2015, 134421.03)(445.2055, 31054.89) 80.41 Mangostanol Mangostanol [ C24 H26 O7, tgt=, overall=92.55, db=92.55, CAS ID=184587-72-2, METLIN ID=86556, HMP ID=HMDB29868 ] 184587-72-2 Mangostanol C24 H26 O7 448.1497 7.4159994 10 HMDB29868 86556 (449.1567, 151635.03)(450.1606, 32842.38)(451.1671, 8714.95) 92.55 Mammea B/AC Mammea B/AC [ C21 H26 O5, tgt=, overall=89.14, db=89.14, CAS ID=38537-84-7, METLIN ID=89816, HMP ID=HMDB34275 ] 38537-84-7 Mammea B/AC C21 H26 O5 358.1755 11.316315 19 HMDB34275 89816 (381.1603, 9239.72)(382.1664, 1678.71)(383.1589, 4529.97)(359.1837, 310576.72)(360.1867, 70766.93)(361.1874, 17254.22) 89.14 Malyngamide L Malyngamide L [ C26 H42 Cl N O4, tgt=, overall=55.98, db=55.98, METLIN ID=65450 ] Malyngamide L C26 H42 Cl N O4 467.2831 1.6431998 25 65450 (490.2716, 5414.26)(491.2734, 2087.15)(492.2752, 783.83)(234.6479, 913.31)(468.2892, 14799.34)(469.2933, 4636.56)(470.297, 687.04) 55.98 Magnesium protoporphyrin monomethyl ester Magnesium protoporphyrin monomethyl ester [ C35 H34 Mg N4 O4, tgt=, overall=79.00, db=79.00, CAS ID=, KEGG ID=C04536, METLIN ID=63927 ] Magnesium protoporphyrin monomethyl ester C35 H34 Mg N4 O4 598.2396 7.2982764 18 C04536 63927 (300.1236, 5840.78)(599.2512, 64797.72)(600.2537, 20431.16)(601.2509, 10432.87)(602.2492, 2575.42) 79 MDL 74156 glucuronide MDL 74156 glucuronide [ C25 H32 N2 O8, tgt=, overall=87.82, db=87.82, CAS ID=, METLIN ID=2368 ] MDL 74156 glucuronide C25 H32 N2 O8 510.1967 6.9000006 10 2368 (511.2055, 103387.18)(512.209, 26329.96)(513.2081, 11229.74) 87.82 Lysyl-Leucine Esi+6.833 Lysyl-Leucine [ C12 H25 N3 O3, tgt=, overall=78.76, db=78.76, CAS ID=, METLIN ID=85857, HMP ID=HMDB28955 ] Lysyl-Leucine Esi+6.833 C12 H25 N3 O3 259.1889 6.833 10 HMDB28955 85857 (260.1961, 63465.84)(261.1988, 12170.32) 78.76 Lysyl-Leucine Esi+5.0880003 Lysyl-Leucine [ C12 H25 N3 O3, tgt=, overall=46.47, db=46.47, CAS ID=, METLIN ID=85857, HMP ID=HMDB28955 ] Lysyl-Leucine Esi+5.0880003 C12 H25 N3 O3 281.169 5.0880003 10 HMDB28955 85857 (282.176, 67567.04)(283.1764, 13288.25) 46.47 Lysyl-Leucine Lysyl-Leucine [ C12 H25 N3 O3, tgt=, overall=68.77, db=68.77, CAS ID=, METLIN ID=85857, HMP ID=HMDB28955 ] Lysyl-Leucine C12 H25 N3 O3 259.1902 6.3672314 13 HMDB28955 85857 (130.599, 875.88)(260.1999, 50083.76)(261.2027, 9555.65)(262.2073, 1352.2) 68.77 LysoPE(24:1(15Z)/0:0) LysoPE(24:1(15Z)/0:0) [ C29 H58 N O7 P, tgt=, overall=95.82, db=95.82, METLIN ID=62312, HMP ID=HMDB11528 ] LysoPE(24:1(15Z)/0:0) C29 H58 N O7 P 580.4207 14.914 10 HMDB11528 62312 (581.4276, 124111.24)(582.4315, 44552.78)(583.4343, 9758.13) 95.82 LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C27 H46 N O7 P, tgt=, overall=77.39, db=77.39, METLIN ID=62309, HMP ID=HMDB11525 ] LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) C27 H46 N O7 P 527.3029 14.4089985 10 HMDB11525 62309 (550.2916, 110500.23)(551.3001, 36778.27)(528.3079, 153890.81)(529.3123, 49228.29) 77.39 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C30 H51 N O7 P, tgt=, overall=78.71, db=78.71, CAS ID=, KEGG ID=C04230, METLIN ID=61713, HMP ID=HMDB10404 ] LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) C30 H51 N O7 P 567.3309 14.212 10 HMDB10404 C04230 61713 (591.3229, 7357427.5)(1157.6519, 2693173.2)(568.3384, 9424235.0)(569.3398, 4176345.0)(570.3466, 515802.53)(571.3476, 90335.69)(572.351, 11273.3)(606.2924, 4287226.5)(607.2949, 1555084.1)(1135.6678, 2083053.5)(1136.6721, 1214196.2)(1137.679, 337637.62)(1138.6798, 107405.48) 78.71 LysoPC(20:4(8Z,11Z,14Z,17Z)) Esi+13.997999 LysoPC(20:4(8Z,11Z,14Z,17Z)) [ C28 H51 N O7 P, tgt=, overall=85.05, db=85.05, CAS ID=, KEGG ID=C04230, METLIN ID=61706, HMP ID=HMDB10396 ] LysoPC(20:4(8Z,11Z,14Z,17Z)) Esi+13.997999 C28 H51 N O7 P 542.3111 13.997999 10 HMDB10396 C04230 61706 (272.1612, 24773.73)(272.6596, 17064.2)(1107.5787, 66057.91)(1108.592, 42664.2)(544.3387, 9571075.0)(545.3401, 3732359.8)(546.3474, 494077.4)(547.3496, 89772.86)(1085.6532, 1043694.25)(1086.659, 439387.4) 85.05 Lys Val Trp Lys Val Trp [ C22 H33 N5 O4, tgt=, overall=96.13, db=96.13, METLIN ID=23365 ] Lys Val Trp C22 H33 N5 O4 448.2799 15.379 10 23365 (449.2872, 189944.56)(450.2905, 57188.93)(451.2963, 8866.82) 96.13 Lys Thr Gln Lys Thr Gln [ C15 H29 N5 O6, tgt=, overall=88.26, db=88.26, METLIN ID=23560 ] Lys Thr Gln C15 H29 N5 O6 392.239 12.475249 12 23560 (393.2455, 856400.5)(394.2521, 136900.11)(395.2431, 21494.36) 88.26 Lys Leu Arg Lys Leu Arg [ C18 H37 N7 O4, tgt=, overall=83.15, db=83.15, METLIN ID=21738 ] Lys Leu Arg C18 H37 N7 O4 437.271 11.405 13 21738 (438.2803, 112989.65)(439.2829, 30315.71)(440.2736, 9271.85) 83.15 Lys Asn Ser Esi+7.340061 Lys Asn Ser [ C13 H25 N5 O6, tgt=, overall=57.68, db=57.68, METLIN ID=19569 ] Lys Asn Ser Esi+7.340061 C13 H25 N5 O6 369.1593 7.340061 16 19569 (370.1696, 15497.87)(371.1751, 6692.38)(372.1787, 1479.85) 57.68 Lys Asn Ser Lys Asn Ser [ C13 H25 N5 O6, tgt=, overall=57.89, db=57.89, METLIN ID=19569 ] Lys Asn Ser C13 H25 N5 O6 369.1602 1.026 12 19569 (370.1702, 30904.32)(371.1715, 12505.42) 57.89 Lynestrenol Lynestrenol [ C20 H28 O, tgt=, overall=96.05, db=96.05, Lipid ID=LMST02030127, CAS ID=52-76-6, KEGG ID=C13037, METLIN ID=1045 ] 52-76-6 Lynestrenol C20 H28 O 284.2132 15.330999 10 C13037 LMST02030127 1045 (285.2216, 557198.2)(286.2239, 141062.7)(287.2277, 14682.89) 96.05 Lymecycline Esi+8.240849 Lymecycline [ C29 H38 N4 O10, tgt=, overall=84.67, db=84.67, CAS ID=992-21-2, METLIN ID=85352, HMP ID=HMDB14401 ] 992-21-2 Lymecycline Esi+8.240849 C29 H38 N4 O10 624.2377 8.240849 26 HMDB14401 85352 (625.2448, 119419.54)(626.2481, 35528.11)(627.2523, 8543.05)(628.2621, 2243.29) 84.67 Lymecycline Lymecycline [ C29 H38 N4 O10, tgt=, overall=83.57, db=83.57, CAS ID=992-21-2, METLIN ID=85352, HMP ID=HMDB14401 ] 992-21-2 Lymecycline C29 H38 N4 O10 619.286 8.240849 26 HMDB14401 85352 (620.2903, 151997.31)(621.2929, 47333.41)(622.3032, 14486.1)(623.2905, 2585.72) 83.57 Lycodine Lycodine [ C16 H22 N2, tgt=, overall=59.13, db=59.13, CAS ID=20316-18-1, KEGG ID=C09876, METLIN ID=67981 ] 20316-18-1 Lycodine C16 H22 N2 242.1756 14.932001 10 C09876 67981 (243.183, 46512.46)(244.185, 6732.14) 59.13 Lycoctonine Lycoctonine [ C25 H41 N O7, tgt=, overall=60.34, db=60.34, CAS ID=26000-17-9, KEGG ID=C08697, METLIN ID=67131 ] 26000-17-9 Lycoctonine C25 H41 N O7 467.286 1.628 10 C08697 67131 (490.2767, 10100.88)(491.2839, 5080.94)(234.6471, 1356.91)(468.2925, 31907.43)(469.295, 9495.04) 60.34 Loxtidine Loxtidine [ C19 H29 N5 O2, tgt=, overall=83.54, db=83.54, CAS ID=76956-02-0, KEGG ID=C11805, METLIN ID=69234 ] 76956-02-0 Loxtidine C19 H29 N5 O2 359.2339 9.604999 10 C11805 69234 (382.2196, 25215.53)(383.2296, 7953.3)(360.2395, 85071.83)(361.2415, 20749.0) 83.54 Longistylin C Longistylin C [ C20 H22 O, tgt=, overall=87.38, db=87.38, CAS ID=64125-60-6, METLIN ID=93217, HMP ID=HMDB38544 ] 64125-60-6 Longistylin C C20 H22 O 278.1709 9.181306 26 HMDB38544 93217 (279.176, 96687.52)(280.1791, 17223.5)(281.1809, 2715.18) 87.38 Leucyl-Isoleucine Leucyl-Isoleucine [ C12 H24 N2 O3, tgt=, overall=85.72, db=85.72, CAS ID=, METLIN ID=85836, HMP ID=HMDB28932 ] Leucyl-Isoleucine C12 H24 N2 O3 261.2006 6.862637 11 HMDB28932 85836 (262.2143, 58001.93)(263.2172, 10422.8)(264.2162, 1120.71) 85.72 Leu Ile Gln Leu Ile Gln [ C17 H32 N4 O5, tgt=, overall=84.73, db=84.73, METLIN ID=23338 ] Leu Ile Gln C17 H32 N4 O5 372.2324 10.210923 13 23338 (373.2433, 67860.5)(374.2465, 18864.04)(375.2461, 4041.73) 84.73 Leonuridine Esi+5.2288094 Leonuridine [ C15 H24 O9, tgt=, overall=97.06, db=97.06, CAS ID=50906-66-6, KEGG ID=C17011, METLIN ID=71500 ] 50906-66-6 Leonuridine Esi+5.2288094 C15 H24 O9 348.1422 5.2288094 21 C17011 71500 (349.149, 276453.5)(350.1518, 50454.98)(351.1591, 10502.71) 97.06 Leonuridine Leonuridine [ C15 H24 O9, tgt=, overall=97.06, db=97.06, CAS ID=50906-66-6, KEGG ID=C17011, METLIN ID=71500 ] 50906-66-6 Leonuridine C15 H24 O9 348.1413 5.2481117 18 C17011 71500 (349.149, 276453.5)(350.1518, 50454.98)(351.1591, 10502.71) 97.06 Leflunomide Leflunomide [ C12 H9 F3 N2 O2, tgt=, overall=72.07, db=72.07, CAS ID=75706-12-6, KEGG ID=C07905, METLIN ID=66762 ] 75706-12-6 Leflunomide C12 H9 F3 N2 O2 292.0455 9.636571 21 C07905 66762 (293.0494, 33034.41)(294.053, 6555.02) 72.07 Latanoprost (free acid)-d4 Latanoprost (free acid)-d4 [ C23 H30 D4 O5, tgt=, overall=79.33, db=79.33, METLIN ID=96570 ] Latanoprost (free acid)-d4 C23 H30 D4 O5 411.3012 13.213999 10 96570 (412.3006, 34533.99)(413.3032, 12659.1)(414.3029, 3401.04) 79.33 Lappaol C Esi+6.988 Lappaol C [ C30 H34 O10, tgt=, overall=63.87, db=63.87, KEGG ID=C17686, METLIN ID=71863 ] Lappaol C Esi+6.988 C30 H34 O10 554.2246 6.988 10 C17686 71863 (555.225, 109529.66)(556.2284, 27915.14) 63.87 Lappaol C Lappaol C [ C30 H34 O10, tgt=, overall=71.33, db=71.33, KEGG ID=C17686, METLIN ID=71863 ] Lappaol C C30 H34 O10 554.2175 7.1029997 10 C17686 71863 (555.225, 109529.66)(556.2284, 27915.14)(557.2196, 14477.7) 71.33 Lancerin Lancerin [ C19 H18 O10, tgt=, overall=70.29, db=70.29, CAS ID=81991-99-3, KEGG ID=C10075, METLIN ID=68114 ] 81991-99-3 Lancerin C19 H18 O10 428.0712 10.028 10 C10075 68114 (429.0771, 28398.5)(430.0803, 8263.2)(431.0729, 1278.97) 70.29 L-gamma-Glutamyl-beta-phenyl-beta-L-alanine L-gamma-Glutamyl-beta-phenyl-beta-L-alanine [ C14 H18 N2 O5, tgt=, overall=82.46, db=82.46, CAS ID=10275-84-0, METLIN ID=93191, HMP ID=HMDB38514 ] 10275-84-0 L-gamma-Glutamyl-beta-phenyl-beta-L-alanine C14 H18 N2 O5 294.1273 4.322667 15 HMDB38514 93191 (295.1286, 54543.8)(296.133, 10102.6) 82.46 L-Nicotianine L-Nicotianine [ C10 H13 N2 O4, tgt=, overall=97.50, db=97.50, CAS ID=19701-79-2, METLIN ID=86242, HMP ID=HMDB29397 ] 19701-79-2 L-Nicotianine C10 H13 N2 O4 224.0804 6.0048003 15 HMDB29397 86242 (247.0675, 18958.67)(248.0682, 3328.66)(225.0872, 73135.72)(226.0907, 10092.25)(227.0895, 1940.65) 97.5 L-Homoserine lactone L-Homoserine lactone [ C4 H7 N O2, tgt=, overall=46.50, db=46.50, KEGG ID=C19777, METLIN ID=73351 ] L-Homoserine lactone C4 H7 N O2 101.0485 0.8636001 10 C19777 73351 (102.0563, 114450.59)(103.0538, 5949.96)(104.056, 103138.91) 46.5 L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid [ C5 H9 N3 O3, tgt=, overall=81.22, db=81.22, CAS ID=21539-44-6, METLIN ID=86947, HMP ID=HMDB30402 ] 21539-44-6 L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid C5 H9 N3 O3 159.0641 1.2344999 12 HMDB30402 86947 (160.0715, 4399723.5)(161.0775, 258301.28)(357.1043, 63600.49)(319.1113, 1085.74) 81.22 L-Arginine phosphate L-Arginine phosphate [ C6 H15 N4 O5 P, tgt=, overall=83.30, db=83.30, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ] 1189-11-3 L-Arginine phosphate C6 H15 N4 O5 P 271.1023 1.7635558 18 C05945 63475 (272.1103, 500074.25)(273.113, 70782.41)(274.1137, 12638.06) 83.3 L-365260 L-365260 [ C24 H22 N4 O2, tgt=, overall=80.60, db=80.60, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 C24 H22 N4 O2 415.2026 5.6957498 12 C15026 70520 (416.2089, 21148.73)(417.2103, 8422.07)(418.2098, 1140.83) 80.6 Kuwanon R Esi+8.39237 Kuwanon R [ C40 H38 O9, tgt=, overall=67.45, db=67.45, CAS ID=89803-85-0, METLIN ID=86730, HMP ID=HMDB30114 ] 89803-85-0 Kuwanon R Esi+8.39237 C40 H38 O9 684.2327 8.39237 27 HMDB30114 86730 (685.2398, 18297.45)(686.2435, 6965.24)(687.2614, 4250.05) 67.45 Kuwanon R Kuwanon R [ C40 H38 O9, tgt=, overall=33.43, db=33.43, CAS ID=89803-85-0, METLIN ID=86730, HMP ID=HMDB30114 ] 89803-85-0 Kuwanon R C40 H38 O9 662.2497 13.676001 10 HMDB30114 86730 (685.2442, 31933.44)(663.2538, 18243.6)(664.2553, 6775.35)(701.2151, 12347.25) 33.43 Kurilensoside G Kurilensoside G [ C32 H54 O10, tgt=, overall=96.16, db=96.16, Lipid ID=LMST05050016, METLIN ID=84936 ] Kurilensoside G C32 H54 O10 598.3731 14.948 10 LMST05050016 84936 (599.3789, 3760906.0)(600.3832, 1280204.8)(601.3885, 181470.12)(602.3904, 31860.74) 96.16 Koryoginsenoside R1 Koryoginsenoside R1 [ C46 H76 O15, tgt=, overall=93.62, db=93.62, CAS ID=171674-97-8, METLIN ID=95757, HMP ID=HMDB41351 ] 171674-97-8 Koryoginsenoside R1 C46 H76 O15 885.5503 15.335001 10 HMDB41351 95757 (886.5513, 2094281.2)(887.555, 1120678.5)(888.5613, 253879.62)(889.555, 77939.44) 93.62 Kinetin-9-N-glucoside Kinetin-9-N-glucoside [ C16 H19 N5 O6, tgt=, overall=73.77, db=73.77, METLIN ID=62884, HMP ID=HMDB12244 ] Kinetin-9-N-glucoside C16 H19 N5 O6 377.1343 1.2034615 13 HMDB12244 62884 (400.1263, 29300.95)(401.1288, 7199.23)(402.1169, 2792.61)(378.143, 136540.48)(379.1441, 38893.66)(380.134, 2643.93)(416.0913, 8490.07) 73.77 Kanzonol K Kanzonol K [ C26 H28 O6, tgt=, overall=74.96, db=74.96, CAS ID=156281-30-0, METLIN ID=95632, HMP ID=HMDB41212 ] 156281-30-0 Kanzonol K C26 H28 O6 436.1887 5.873961 25 HMDB41212 95632 (459.173, 5980.75)(460.1761, 87855.08)(437.1929, 495498.12)(438.1966, 107719.04)(439.1985, 23900.31)(440.198, 4288.07) 74.96 Kanamycin A 3'-phosphate Kanamycin A 3'-phosphate [ C18 H37 N4 O14 P, tgt=, overall=75.11, db=75.11, CAS ID=17029-36-6, KEGG ID=C03281, METLIN ID=65947 ] 17029-36-6 Kanamycin A 3'-phosphate C18 H37 N4 O14 P 564.2046 23.764002 10 C03281 65947 (565.2119, 22112.25)(566.2151, 6507.07)(567.2291, 2589.69) 75.11 Kaempferol 3-(3''-acetyl-6''-p-coumaroylglucoside) Kaempferol 3-(3''-acetyl-6''-p-coumaroylglucoside) [ C32 H28 O14, tgt=, overall=59.26, db=59.26, Lipid ID=LMPK12111946, METLIN ID=50362 ] Kaempferol 3-(3''-acetyl-6''-p-coumaroylglucoside) C32 H28 O14 636.1512 20.44528 36 LMPK12111946 50362 (659.1537, 219.46)(637.1566, 34107.3)(638.1601, 13058.56)(639.154, 15713.58)(640.1569, 6576.87)(641.1579, 3115.46) 59.26 Jasplakinolide Jasplakinolide [ C36 H45 Br N4 O6, tgt=, overall=63.48, db=63.48, CAS ID=102396-24-7, KEGG ID=C16883, METLIN ID=71406 ] 102396-24-7 Jasplakinolide C36 H45 Br N4 O6 708.2475 8.2560005 18 C16883 71406 (709.2568, 25719.34)(710.2598, 9980.97)(711.2602, 3870.06)(712.2717, 1849.64) 63.48 Jamaicamide C Jamaicamide C [ C27 H39 Cl N2 O4, tgt=, overall=42.78, db=42.78, KEGG ID=C18214, METLIN ID=65415 ] Jamaicamide C C27 H39 Cl N2 O4 490.2616 10.410001 10 C18214 65415 (491.2698, 51343.52)(492.2743, 15440.36) 42.78 Isothipendyl Isothipendyl [ C16 H19 N3 S, tgt=, overall=43.45, db=43.45, CAS ID=482-15-5, METLIN ID=85588, HMP ID=HMDB15692 ] 482-15-5 Isothipendyl C16 H19 N3 S 285.1304 0.80700004 10 HMDB15692 85588 (308.1181, 15012.7)(286.1413, 14901.69)(287.147, 696.26) 43.45 Isosalsolidine Isosalsolidine [ C12 H13 N O2, tgt=, overall=80.28, db=80.28, CAS ID=4594-02-9, METLIN ID=95910, HMP ID=HMDB41526 ] 2/9/4594 Isosalsolidine C12 H13 N O2 203.0949 6.3122377 21 HMDB41526 95910 (226.084, 41654.37)(227.088, 8375.93)(228.0715, 1354.31)(204.1042, 36414.84)(205.1059, 6885.62)(206.1057, 566.11)(242.0596, 7747.44) 80.28 Isopeonidin 3-glucoside Isopeonidin 3-glucoside [ C22 H23 O11, tgt=, overall=73.03, db=73.03, CAS ID=, METLIN ID=96110, HMP ID=HMDB41752 ] Isopeonidin 3-glucoside C22 H23 O11 480.151 6.6763334 15 HMDB41752 96110 (481.1582, 36184.78)(482.1613, 10099.24)(483.1566, 5959.49) 73.03 Isopenicillin N Isopenicillin N [ C14 H21 N3 O6 S, tgt=, overall=74.08, db=74.08, CAS ID=, KEGG ID=C05557, METLIN ID=64548 ] Isopenicillin N C14 H21 N3 O6 S 376.1344 6.0485387 13 C05557 64548 (377.1482, 68446.67)(378.1534, 14078.89)(379.1468, 13349.76) 74.08 Isomigrastatin Isomigrastatin [ C27 H39 N O7, tgt=, overall=85.10, db=85.10, KEGG ID=C15846, METLIN ID=71110 ] Isomigrastatin C27 H39 N O7 489.2683 6.900533 32 C15846 71110 (512.2701, 394.99)(490.2774, 426660.25)(491.2801, 117417.62)(492.2824, 23812.38) 85.1 Isobutyrylmallotochromene Isobutyrylmallotochromene [ C26 H30 O8, tgt=, overall=94.08, db=94.08, CAS ID=116964-16-0, KEGG ID=C09009, METLIN ID=67348 ] 116964-16-0 Isobutyrylmallotochromene C26 H30 O8 487.2163 7.6637487 32 C09009 67348 (488.2283, 119739.27)(489.2312, 28450.17)(490.2328, 7501.63)(491.2397, 1199.96) 94.08 Isoamericanol A Isoamericanol A [ C18 H18 O6, tgt=, overall=61.15, db=61.15, CAS ID=121620-06-2, METLIN ID=94292, HMP ID=HMDB39740 ] 121620-06-2 Isoamericanol A C18 H18 O6 330.1089 0.6560001 10 HMDB39740 94292 (353.0982, 58083.36)(354.1016, 9284.75)(331.1151, 85776.76)(332.1179, 11941.16)(369.0765, 13186.1)(370.0767, 2425.39) 61.15 Imide Imide [ C14 H12 Br N O2, tgt=, overall=44.79, db=44.79, KEGG ID=C10972, METLIN ID=68734 ] Imide C14 H12 Br N O2 305.0017 3.1599994 19 C10972 68734 (327.991, 32896.29)(328.9935, 7362.56)(329.9914, 3693.0)(153.5093, 820.95)(306.0115, 44912.32)(343.9668, 9841.59) 44.79 Ile Val Gly Esi+7.5703855 Ile Val Gly [ C13 H25 N3 O4, tgt=, overall=80.47, db=80.47, METLIN ID=23415 ] Ile Val Gly Esi+7.5703855 C13 H25 N3 O4 287.1814 7.5703855 13 23415 (310.1698, 22407.54)(311.1701, 7648.15)(288.1894, 176365.72)(289.1925, 33280.54)(290.1936, 3951.25) 80.47 Ile Val Gly Esi+0.85999995 Ile Val Gly [ C13 H25 N3 O4, tgt=, overall=67.18, db=67.18, METLIN ID=23415 ] Ile Val Gly Esi+0.85999995 C13 H25 N3 O4 287.1835 0.85999995 14 23415 (310.1753, 39410.27)(311.1766, 9138.86)(288.1922, 96152.7)(289.182, 3380.98)(290.1975, 2100.76)(326.1472, 24732.78) 67.18 Ile Val Gly Ile Val Gly [ C13 H25 N3 O4, tgt=, overall=82.34, db=82.34, METLIN ID=23415 ] Ile Val Gly C13 H25 N3 O4 287.1857 0.8566668 18 23415 (310.1735, 247476.75)(311.1757, 46677.79)(144.5996, 438.74)(288.1906, 55919.87)(289.1901, 13847.08)(290.1947, 933.57)(327.1609, 20600.76) 82.34 Ile Gln Cys Ile Gln Cys [ C14 H26 N4 O5 S, tgt=, overall=64.12, db=64.12, METLIN ID=15746 ] Ile Gln Cys C14 H26 N4 O5 S 362.1631 6.0821204 25 15746 (363.1721, 45572.12)(364.1756, 9233.02)(365.1647, 8441.13) 64.12 Ile Gln Ile Gln [ C11 H21 N3 O4, tgt=, overall=72.13, db=72.13, METLIN ID=23932 ] Ile Gln C11 H21 N3 O4 259.1544 5.86225 12 23932 (282.1457, 181464.4)(283.147, 30297.54)(284.1452, 4243.33)(260.1622, 1892805.6)(261.1684, 156627.34)(262.1701, 23549.31)(298.1181, 57390.3)(299.1177, 15972.82)(300.1139, 8776.78) 72.13 Ile Cys His Ile Cys His [ C15 H25 N5 O4 S, tgt=, overall=46.50, db=46.50, METLIN ID=23097 ] Ile Cys His C15 H25 N5 O4 S 371.1654 0.8563333 12 23097 (765.3129, 1237.58)(372.1734, 109274.01)(373.1772, 23849.47) 46.5 Ile Arg Gln Esi+0.982 Ile Arg Gln [ C17 H33 N7 O5, tgt=, overall=32.82, db=32.82, METLIN ID=22784 ] Ile Arg Gln Esi+0.982 C17 H33 N7 O5 415.2563 0.982 10 22784 (416.2605, 12341.38)(417.2636, 3549.93)(454.2144, 21036.66)(455.2146, 7026.1) 32.82 Ile Arg Gln Ile Arg Gln [ C17 H33 N7 O5, tgt=, overall=51.82, db=51.82, METLIN ID=22784 ] Ile Arg Gln C17 H33 N7 O5 415.255 0.982 10 22784 (438.2348, 3676.31)(439.2171, 564.43)(440.2328, 2672.36)(416.2603, 23123.55)(417.2616, 10392.66)(454.2196, 29300.08)(455.2184, 9156.65) 51.82 Ikarisoside F Ikarisoside F [ C31 H36 O14, tgt=, overall=65.13, db=65.13, Lipid ID=LMPK12111712, METLIN ID=50128 ] Ikarisoside F C31 H36 O14 649.2345 11.9140005 10 LMPK12111712 50128 (650.2418, 73886.01)(651.2454, 24941.43) 65.13 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) Esi+10.303719 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) [ C19 H32 O5, tgt=, overall=83.39, db=83.39, CAS ID=58186-26-8, METLIN ID=763 ] 58186-26-8 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) Esi+10.303719 C19 H32 O5 357.2518 10.303719 25 763 (358.2603, 122625.44)(359.2629, 33213.34)(360.2702, 7560.86) 83.39 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) [ C19 H32 O5, tgt=, overall=81.06, db=81.06, CAS ID=58186-26-8, METLIN ID=763 ] 58186-26-8 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) C19 H32 O5 357.2535 11.502999 10 763 (358.2612, 240373.31)(359.2641, 60888.09)(360.2669, 3480.77) 81.06 Icilin Icilin [ C16 H13 N3 O4, tgt=, overall=65.63, db=65.63, CAS ID=36945-98-9, METLIN ID=64735 ] 36945-98-9 Icilin C16 H13 N3 O4 333.0729 2.6660001 10 64735 (334.0793, 19854.66)(335.0826, 6302.27) 65.63 Hydroxydoxepin M1-glucuronide Hydroxydoxepin M1-glucuronide [ C25 H29 N O8, tgt=, overall=77.48, db=77.48, CAS ID=, METLIN ID=2473 ] Hydroxydoxepin M1-glucuronide C25 H29 N O8 493.169 4.9787993 10 2473 (494.1757, 28390.96)(495.1833, 9185.86)(496.1821, 3228.84) 77.48 Hydrazinopthalazinone Hydrazinopthalazinone [ C9 H9 N3 O, tgt=, overall=77.01, db=77.01, CAS ID=, METLIN ID=3164 ] Hydrazinopthalazinone C9 H9 N3 O 192.1033 7.9091177 17 3164 (193.11, 580611.44)(194.115, 47294.35)(195.1118, 6014.71) 77.01 Hovenidulcigenin A Hovenidulcigenin A [ C32 H48 O7, tgt=, overall=48.31, db=48.31, CAS ID=171499-81-3, METLIN ID=95461, HMP ID=HMDB41027 ] 171499-81-3 Hovenidulcigenin A C32 H48 O7 544.3427 23.160997 10 HMDB41027 95461 (545.3499, 33855.18)(546.3519, 2350.3)(583.3053, 1598.48)(584.3193, 351.13) 48.31 Hordatine B Esi+16.057001 Hordatine B [ C29 H40 N8 O5, tgt=, overall=77.32, db=77.32, CAS ID=10502-21-3, KEGG ID=C08308, METLIN ID=66901 ] 10502-21-3 Hordatine B Esi+16.057001 C29 H40 N8 O5 597.3386 16.057001 10 C08308 66901 (598.3457, 74759.7)(599.3493, 25181.79) 77.32 Hordatine B Hordatine B [ C29 H40 N8 O5, tgt=, overall=87.19, db=87.19, CAS ID=10502-21-3, KEGG ID=C08308, METLIN ID=66901 ] 10502-21-3 Hordatine B C29 H40 N8 O5 602.2913 14.623999 10 C08308 66901 (603.299, 401831.16)(604.3013, 130882.63)(605.3025, 31731.02) 87.19 Hordatine A glucoside Hordatine A glucoside [ C34 H48 N8 O9, tgt=, overall=49.55, db=49.55, CAS ID=, METLIN ID=86994, HMP ID=HMDB30462 ] Hordatine A glucoside C34 H48 N8 O9 712.3545 9.531249 12 HMDB30462 86994 (713.3614, 10536.9)(714.3622, 5061.21)(715.3525, 3334.93) 49.55 His Ile Gln His Ile Gln [ C17 H28 N6 O5, tgt=, overall=84.53, db=84.53, METLIN ID=22579 ] His Ile Gln C17 H28 N6 O5 418.1936 12.305125 16 22579 (419.1998, 217765.67)(420.2026, 57687.59)(421.2003, 11877.2) 84.53 Hibiscitrin Esi+5.9015 Hibiscitrin [ C21 H20 O14, tgt=, overall=69.43, db=69.43, CAS ID=, METLIN ID=86418, HMP ID=HMDB29678 ] Hibiscitrin Esi+5.9015 C21 H20 O14 496.0828 5.9015 12 HMDB29678 86418 (519.0758, 15216.69)(520.0813, 5059.11)(521.0777, 2665.92)(497.0885, 4579.54)(498.105, 1801.04)(499.0854, 564.64)(535.034, 4340.03)(536.032, 1547.7) 69.43 Hexadecyl ferulate Hexadecyl ferulate [ C26 H42 O4, tgt=, overall=87.92, db=87.92, CAS ID=158306-36-6, METLIN ID=93901, HMP ID=HMDB39317 ] 158306-36-6 Hexadecyl ferulate C26 H42 O4 418.3088 21.376253 36 HMDB39317 93901 (441.2985, 7577.5)(442.3024, 2465.6)(419.3147, 12345.86)(420.3186, 3942.96)(421.3181, 1241.89) 87.92 Herculin Esi+8.158999 Herculin [ C16 H29 N O, tgt=, overall=71.82, db=71.82, CAS ID=, METLIN ID=86852, HMP ID=HMDB30275 ] Herculin Esi+8.158999 C16 H29 N O 273.2034 8.158999 10 HMDB30275 86852 (274.2112, 70359.59)(275.2146, 14016.09)(276.2147, 2610.67) 71.82 Herculin Esi+8.03475 Herculin [ C16 H29 N O, tgt=, overall=86.80, db=86.80, CAS ID=, METLIN ID=86852, HMP ID=HMDB30275 ] Herculin Esi+8.03475 C16 H29 N O 273.2032 8.03475 12 HMDB30275 86852 (274.2153, 28903.28)(275.2167, 6219.05)(276.2238, 1458.03) 86.8 Herculin 9.157333 Herculin [ C16 H29 N O, tgt=, overall=90.21, db=90.21, CAS ID=, METLIN ID=86852, HMP ID=HMDB30275 ] Herculin 9.157333 C16 H29 N O 273.203 9.157333 15 HMDB30275 86852 (274.2126, 31622.27)(275.2167, 6007.58)(276.2157, 751.08) 90.21 Herculin Herculin [ C16 H29 N O, tgt=, overall=76.31, db=76.31, CAS ID=, METLIN ID=86852, HMP ID=HMDB30275 ] Herculin C16 H29 N O 273.2036 8.427637 33 HMDB30275 86852 (274.2115, 155366.78)(275.2147, 27356.21)(276.2137, 3984.08) 76.31 Herbacetin 8,4'-dixyloside Herbacetin 8,4'-dixyloside [ C25 H26 O15, tgt=, overall=63.96, db=63.96, Lipid ID=LMPK12113130, METLIN ID=51542 ] Herbacetin 8,4'-dixyloside C25 H26 O15 583.1622 1.8001604 25 LMPK12113130 51542 (584.1651, 23396.31)(585.1648, 8058.1)(586.1801, 729.56) 63.96 Herbacetin 7-(6''-quinoylglucoside) Herbacetin 7-(6''-quinoylglucoside) [ C28 H30 O17, tgt=, overall=60.14, db=60.14, Lipid ID=LMPK12113134, METLIN ID=51546 ] Herbacetin 7-(6''-quinoylglucoside) C28 H30 O17 638.1498 20.433 10 LMPK12113134 51546 (639.1574, 15908.32)(640.1578, 6578.27) 60.14 Granisetron Granisetron [ C18 H24 N4 O, tgt=, overall=72.13, db=72.13, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ] 109889-09-0 Granisetron C18 H24 N4 O 329.225 11.246439 16 C07023 3139 (330.2316, 172541.88)(331.2343, 41360.94)(332.2421, 9114.73) 72.13 Goshonoside F6 Esi+10.003999 Goshonoside F6 [ C31 H52 O12, tgt=, overall=43.65, db=43.65, CAS ID=138614-60-5, METLIN ID=93215, HMP ID=HMDB38542 ] 138614-60-5 Goshonoside F6 Esi+10.003999 C31 H52 O12 638.3243 10.003999 10 HMDB38542 93215 (639.3326, 20398.55)(640.3313, 8267.95) 43.65 Goshonoside F5 Goshonoside F5 [ C32 H54 O13, tgt=, overall=74.19, db=74.19, CAS ID=90851-28-8, METLIN ID=93214, HMP ID=HMDB38541 ] 90851-28-8 Goshonoside F5 C32 H54 O13 663.3848 9.439529 17 HMDB38541 93214 (664.3924, 24881.26)(665.3963, 8759.39)(666.383, 4835.43) 74.19 Gniditrin Esi+8.392601 Gniditrin [ C37 H42 O10, tgt=, overall=64.89, db=64.89, CAS ID=55306-10-0, KEGG ID=C09102, METLIN ID=67429 ] 55306-10-0 Gniditrin Esi+8.392601 C37 H42 O10 690.2439 8.392601 20 C09102 67429 (346.1293, 25045.51)(346.6297, 8083.16) 64.89 Gniditrin Esi+8.391802 Gniditrin [ C37 H42 O10, tgt=, overall=62.04, db=62.04, CAS ID=55306-10-0, KEGG ID=C09102, METLIN ID=67429 ] 55306-10-0 Gniditrin Esi+8.391802 C37 H42 O10 668.26 8.391802 25 C09102 67429 (669.2694, 64783.7)(670.2724, 20833.12)(671.2881, 8945.68)(672.285, 1816.4) 62.04 Gniditrin Gniditrin [ C37 H42 O10, tgt=, overall=90.63, db=90.63, CAS ID=55306-10-0, KEGG ID=C09102, METLIN ID=67429 ] 55306-10-0 Gniditrin C37 H42 O10 663.3059 8.3904 25 C09102 67429 (664.3116, 67880.63)(665.3145, 23240.16)(666.3237, 4781.64)(667.3071, 1547.62) 90.63 Gnididin Gnididin [ C37 H44 O10, tgt=, overall=70.84, db=70.84, CAS ID=55306-11-1, KEGG ID=C09096, METLIN ID=67424 ] 55306-11-1 Gnididin C37 H44 O10 670.2801 14.829 10 C09096 67424 (671.2877, 44306.59)(672.29, 16574.59)(673.2787, 5783.42) 70.84 Glycogen Glycogen [ C24 H42 O21, tgt=, overall=53.79, db=53.79, CAS ID=9005-79-2, KEGG ID=C00182, METLIN ID=160, HMP ID=HMDB00757 ] 9005-79-2 Glycogen C24 H42 O21 666.2204 11.921999 10 HMDB00757 C00182 160 (667.2298, 33416.66)(668.2289, 15259.22) 53.79 Glycerol triundecanoate Esi+20.923616 Glycerol triundecanoate [ C36 H68 O6, tgt=, overall=53.56, db=53.56, CAS ID=13552-80-2, METLIN ID=87401, HMP ID=HMDB31089 ] 13552-80-2 Glycerol triundecanoate Esi+20.923616 C36 H68 O6 618.4789 20.923616 13 HMDB31089 87401 (619.4862, 14500.43)(620.4976, 6127.13)(621.5024, 4564.86) 53.56 Glycerol triundecanoate Esi+11.668 Glycerol triundecanoate [ C36 H68 O6, tgt=, overall=62.61, db=62.61, CAS ID=13552-80-2, METLIN ID=87401, HMP ID=HMDB31089 ] 13552-80-2 Glycerol triundecanoate Esi+11.668 C36 H68 O6 618.4815 11.668 10 HMDB31089 87401 (619.4886, 83045.67)(620.4921, 37292.79) 62.61 Glycerol triundecanoate Glycerol triundecanoate [ C36 H68 O6, tgt=, overall=71.38, db=71.38, CAS ID=13552-80-2, METLIN ID=87401, HMP ID=HMDB31089 ] 13552-80-2 Glycerol triundecanoate C36 H68 O6 618.479 20.925001 10 HMDB31089 87401 (619.4878, 20562.72)(620.5014, 8864.09)(621.5117, 3095.45) 71.38 Glycerol tribenzoate Glycerol tribenzoate [ C24 H20 O6, tgt=, overall=80.06, db=80.06, CAS ID=614-33-5, METLIN ID=86339, HMP ID=HMDB29556 ] 614-33-5 Glycerol tribenzoate C24 H20 O6 426.1066 0.65999997 10 HMDB29556 86339 (427.1143, 217072.27)(428.1169, 36765.11)(429.1143, 7972.65) 80.06 Gly-Met-OH Gly-Met-OH [ C12 H14 N2 O6 S, tgt=, overall=71.95, db=71.95, METLIN ID=65185 ] Gly-Met-OH C12 H14 N2 O6 S 314.0594 5.208 10 65185 (158.0367, 5738.8)(315.0651, 22484.85)(316.0685, 3999.2) 71.95 Gly-Gly-OH Gly-Gly-OH [ C9 H8 N2 O6, tgt=, overall=83.31, db=83.31, METLIN ID=65073 ] Gly-Gly-OH C9 H8 N2 O6 240.0393 7.2650695 14 65073 (241.0453, 94442.46)(242.0494, 12154.1) 83.31 Gly-Asn-OH Esi+3.884 Gly-Asn-OH [ C11 H11 N3 O7, tgt=, overall=66.38, db=66.38, METLIN ID=65305 ] Gly-Asn-OH Esi+3.884 C11 H11 N3 O7 297.0585 3.884 10 65305 (320.0472, 88818.29)(321.0494, 17236.8)(298.067, 63478.61)(336.0191, 20502.18)(337.0228, 4760.97) 66.38 Gly-Asn-OH Esi+3.851565 Gly-Asn-OH [ C11 H11 N3 O7, tgt=, overall=58.60, db=58.60, METLIN ID=65305 ] Gly-Asn-OH Esi+3.851565 C11 H11 N3 O7 297.0588 3.851565 23 65305 (320.0476, 50053.86)(321.0499, 13155.85)(322.0459, 4331.94)(298.0706, 41322.68)(299.0717, 15227.87)(300.0693, 4628.12)(336.0263, 10897.36)(337.0262, 3155.43)(338.0172, 2674.0) 58.6 Gly-Asn-OH Gly-Asn-OH [ C11 H11 N3 O7, tgt=, overall=69.33, db=69.33, METLIN ID=65305 ] Gly-Asn-OH C11 H11 N3 O7 297.0583 3.8251302 23 65305 (320.0472, 88818.29)(321.0494, 17236.8)(322.0462, 5933.92)(298.067, 61771.8)(299.0687, 19032.69)(300.0645, 5564.27)(336.0198, 11015.74)(337.0237, 3005.35)(338.0143, 1804.55) 69.33 Gly Val Pro Gly Val Pro [ C12 H21 N3 O4, tgt=, overall=49.26, db=49.26, METLIN ID=23623 ] Gly Val Pro C12 H21 N3 O4 271.1507 11.045666 15 23623 (294.1425, 6156.72)(295.1355, 452.78)(296.1429, 4937.16)(136.5836, 731.03)(272.1619, 28849.32)(273.1599, 7095.83)(274.1472, 4108.07) 49.26 Gly Cys Pro Gly Cys Pro [ C10 H17 N3 O4 S, tgt=, overall=71.99, db=71.99, METLIN ID=23244 ] Gly Cys Pro C10 H17 N3 O4 S 275.0948 5.179896 19 23244 (298.0938, 434.9)(276.0989, 55574.1)(277.1001, 10071.88)(278.098, 4271.2) 71.99 Glucosylceramide (d18:1/16:0) Glucosylceramide (d18:1/16:0) [ C40 H77 N O8, tgt=, overall=92.20, db=92.20, CAS ID=85305-87-9, KEGG ID=C01190, METLIN ID=7224, HMP ID=HMDB04971 ] 85305-87-9 Glucosylceramide (d18:1/16:0) C40 H77 N O8 721.5459 23.288973 31 HMDB04971 C01190 7224 (722.5521, 230910.3)(723.5553, 110658.77)(724.5574, 31283.25)(725.5575, 7448.58) 92.2 Glucoscilliroside Glucoscilliroside [ C38 H54 O16, tgt=, overall=60.86, db=60.86, Lipid ID=LMST01130009, METLIN ID=57801 ] Glucoscilliroside C38 H54 O16 783.371 6.578 10 LMST01130009 57801 (784.3757, 8839.28)(785.3808, 4435.1) 60.86 Gluconapoleiferin Gluconapoleiferin [ C12 H21 N O10 S2, tgt=, overall=41.91, db=41.91, CAS ID=19764-03-5, KEGG ID=C08416, METLIN ID=66957 ] 19764-03-5 Gluconapoleiferin C12 H21 N O10 S2 403.062 1.5884615 13 C08416 66957 (404.0649, 34378.41)(405.0699, 9770.52)(845.0995, 2082.92)(846.1399, 5173.69)(807.1464, 1858.65)(808.1344, 839.62)(809.1579, 470.1) 41.91 Glu-Val Esi+1.697 Glu-Val [ C10 H18 N2 O5, tgt=, overall=72.83, db=72.83, CAS ID=, METLIN ID=96281, HMP ID=HMDB59717 ] Glu-Val Esi+1.697 C10 H18 N2 O5 246.121 1.697 15 HMDB59717 96281 (269.1095, 26754.51)(247.1279, 56001.79)(248.1381, 10546.54)(249.1194, 1727.24) 72.83 Glu-Val Esi+1.6894708 Glu-Val [ C10 H18 N2 O5, tgt=, overall=80.36, db=80.36, CAS ID=, METLIN ID=96281, HMP ID=HMDB59717 ] Glu-Val Esi+1.6894708 C10 H18 N2 O5 246.122 1.6894708 17 HMDB59717 96281 (269.11, 29173.84)(270.1058, 1724.9)(247.1286, 64726.61)(248.136, 11926.92)(249.1306, 1622.36) 80.36 Glu His Trp Glu His Trp [ C22 H26 N6 O6, tgt=, overall=97.57, db=97.57, METLIN ID=23127 ] Glu His Trp C22 H26 N6 O6 492.1697 7.662363 33 23127 (493.18, 137178.5)(494.1838, 33764.07)(495.1834, 4129.75) 97.57 Glu His Ile Glu His Ile [ C17 H27 N5 O6, tgt=, overall=63.82, db=63.82, METLIN ID=22925 ] Glu His Ile C17 H27 N5 O6 397.194 17.800001 10 22925 (420.1728, 14968.08)(421.1746, 4985.08)(398.2003, 43973.59)(399.2114, 11515.96)(436.1523, 2514.28)(437.1541, 689.59) 63.82 Glu Glu Thr Glu Glu Thr [ C14 H23 N3 O9, tgt=, overall=79.54, db=79.54, METLIN ID=15656 ] Glu Glu Thr C14 H23 N3 O9 377.1438 7.9958563 14 15656 (378.1512, 46745.68)(379.1541, 9797.76) 79.54 Globomycin Globomycin [ C32 H57 N5 O9, tgt=, overall=86.71, db=86.71, CAS ID=67076-74-8, KEGG ID=C01700, METLIN ID=65634 ] 67076-74-8 Globomycin C32 H57 N5 O9 655.4147 22.11892 36 C01700 65634 (656.4233, 47819.2)(657.4271, 23572.29)(658.4315, 6744.38)(659.4288, 1209.59) 86.71 Gln Gln Tyr Gln Gln Tyr [ C19 H27 N5 O7, tgt=, overall=75.77, db=75.77, METLIN ID=22727 ] Gln Gln Tyr C19 H27 N5 O7 437.19 5.8790007 10 22727 (460.197, 2388.04)(461.1877, 2231.09)(462.1928, 810.87)(438.1963, 125669.91)(439.1984, 17510.77)(440.2062, 4226.21) 75.77 Gln Gln Ile Esi+5.5458946 Gln Gln Ile [ C16 H29 N5 O6, tgt=, overall=88.79, db=88.79, METLIN ID=20614 ] Gln Gln Ile Esi+5.5458946 C16 H29 N5 O6 387.2095 5.5458946 19 20614 (388.2169, 167426.86)(389.2199, 33073.28)(390.2228, 6901.87) 88.79 Gln Gln Ile Gln Gln Ile [ C16 H29 N5 O6, tgt=, overall=76.10, db=76.10, METLIN ID=20614 ] Gln Gln Ile C16 H29 N5 O6 387.2093 5.5850616 16 20614 (797.4074, 484.92)(194.6113, 283.38)(388.2157, 150642.45)(389.2182, 30771.3)(390.2206, 6183.81) 76.1 Gln Gln Gln Gln Gln Gln [ C15 H26 N6 O7, tgt=, overall=71.68, db=71.68, METLIN ID=20513 ] Gln Gln Gln C15 H26 N6 O7 402.1891 17.074999 10 20513 (425.1751, 29906.71)(426.1797, 7875.19)(403.1956, 22863.07)(404.2004, 5653.97)(441.1465, 5624.73) 71.68 Gln Cys Gln Gln Cys Gln [ C13 H23 N5 O6 S, tgt=, overall=71.45, db=71.45, METLIN ID=20341 ] Gln Cys Gln C13 H23 N5 O6 S 377.1332 1.1920555 18 20341 (400.1266, 39941.2)(401.1279, 8666.19)(402.1232, 919.97)(378.1453, 57296.09)(379.1456, 13924.44)(380.1631, 1170.99) 71.45 GlcCer(d18:2/20:1) GlcCer(d18:2/20:1) [ C44 H81 N O8, tgt=, overall=61.34, db=61.34, Lipid ID=LMSP0501AA35, METLIN ID=83810 ] GlcCer(d18:2/20:1) C44 H81 N O8 751.5975 20.735 10 LMSP0501AA35 83810 (752.608, 5503.97)(753.6064, 3403.52)(754.6121, 1898.54) 61.34 GlcCer(d16:2(4E,6E)/20:0(2OH)) GlcCer(d16:2(4E,6E)/20:0(2OH)) [ C42 H79 N O9, tgt=, overall=56.42, db=56.42, Lipid ID=LMSP0501AA79, METLIN ID=103319 ] GlcCer(d16:2(4E,6E)/20:0(2OH)) C42 H79 N O9 741.579 23.632002 10 LMSP0501AA79 103319 (742.5883, 12985.63)(743.5899, 7432.35)(744.5823, 6992.55) 56.42 GlcCer(d16:1/18:0) GlcCer(d16:1/18:0) [ C40 H77 N O8, tgt=, overall=85.54, db=85.54, Lipid ID=LMSP0501AA49, METLIN ID=103289 ] GlcCer(d16:1/18:0) C40 H77 N O8 721.5504 23.693407 17 LMSP0501AA49 103289 (722.5516, 194494.33)(723.5547, 92228.68)(724.5564, 28724.32)(725.5446, 8021.78) 85.54 Glabrin D Glabrin D [ C36 H49 N7 O10, tgt=, overall=50.33, db=50.33, CAS ID=, METLIN ID=89415, HMP ID=HMDB33613 ] Glabrin D C36 H49 N7 O10 773.406 9.627 10 HMDB33613 89415 (387.709, 19663.31)(388.2132, 14549.51)(388.7065, 5409.31) 50.33 Gentianadine Gentianadine [ C8 H7 N O2, tgt=, overall=89.08, db=89.08, CAS ID=6790-32-5, KEGG ID=C09957, METLIN ID=68044 ] 6790-32-5 Gentianadine C8 H7 N O2 149.0478 0.86412877 31 C09957 68044 (172.043, 102073.07)(321.0805, 2218.84)(150.0552, 2328355.0)(151.0607, 106455.3)(152.0567, 41132.63)(188.016, 749.77)(299.1138, 1594.27) 89.08 Genistein 7-O-glucuronide Genistein 7-O-glucuronide [ C21 H18 O11, tgt=, overall=75.18, db=75.18, CAS ID=, METLIN ID=96097, HMP ID=HMDB41739 ] Genistein 7-O-glucuronide C21 H18 O11 446.0884 3.1950626 16 HMDB41739 96097 (469.0754, 25660.28)(470.0767, 8880.68)(471.0768, 2779.74)(224.0607, 2577.25)(447.0948, 24763.81)(448.0975, 8094.0)(449.0962, 1953.97)(485.0509, 7946.19)(486.0503, 3462.35)(487.0474, 4589.62)(893.1759, 1284.37)(894.1704, 979.34)(895.1629, 2466.54) 75.18 Ganglioside GD3 (d18:1/25:0) Ganglioside GD3 (d18:1/25:0) [ C77 H139 N3 O29, tgt=, overall=68.32, db=68.32, METLIN ID=58266, HMP ID=HMDB04921 ] Ganglioside GD3 (d18:1/25:0) C77 H139 N3 O29 1569.955 14.914999 10 HMDB04921 58266 (1570.9583, 48180.27)(1571.964, 51650.36)(1572.9653, 33670.12)(1573.9711, 29266.45)(1608.9199, 23462.6)(1609.9401, 36546.3) 68.32 Gancaonin X Gancaonin X [ C21 H22 O4, tgt=, overall=44.79, db=44.79, CAS ID=160825-65-0, METLIN ID=95788, HMP ID=HMDB41386 ] 160825-65-0 Gancaonin X C21 H22 O4 338.1489 0.9583076 13 HMDB41386 95788 (361.2357, 6064.42)(362.2395, 3963.67)(339.1569, 35518.11)(340.1625, 9395.67)(341.1509, 1180.55)(377.1108, 39489.0)(378.1325, 17158.95) 44.79 Gamma-glutamyl-Valine Esi+4.473241 Gamma-glutamyl-Valine [ C10 H19 N3 O4, tgt=, overall=72.68, db=72.68, CAS ID=, METLIN ID=86054, HMP ID=HMDB29162 ] Gamma-glutamyl-Valine Esi+4.473241 C10 H19 N3 O4 245.1363 4.473241 25 HMDB29162 86054 (268.1282, 159246.77)(269.1301, 27165.21)(270.1299, 2629.78)(246.1423, 2574045.2)(247.1477, 224706.39)(248.1491, 29577.52)(284.0969, 41262.72)(285.1003, 6800.48)(286.0959, 2950.17) 72.68 Gamma-glutamyl-Valine Gamma-glutamyl-Valine [ C10 H19 N3 O4, tgt=, overall=68.72, db=68.72, CAS ID=, METLIN ID=86054, HMP ID=HMDB29162 ] Gamma-glutamyl-Valine C10 H19 N3 O4 245.1386 4.437619 21 HMDB29162 86054 (268.1278, 142295.97)(269.1295, 25951.68)(270.1312, 3752.99)(246.142, 3305911.2)(247.1474, 281741.3)(248.1486, 41598.68)(284.0945, 72481.58)(285.0974, 12104.5) 68.72 Gamma-glutamyl-Lysine Gamma-glutamyl-Lysine [ C11 H22 N4 O4, tgt=, overall=46.80, db=46.80, CAS ID=, METLIN ID=86046, HMP ID=HMDB29154 ] Gamma-glutamyl-Lysine C11 H22 N4 O4 274.1656 0.8059999 10 HMDB29154 86046 (297.1545, 33339.93)(275.168, 947760.75)(276.174, 77943.43) 46.8 Gamma-glutamyl-Glutamate Gamma-glutamyl-Glutamate [ C10 H17 N3 O6, tgt=, overall=62.06, db=62.06, CAS ID=, METLIN ID=86040, HMP ID=HMDB29148 ] Gamma-glutamyl-Glutamate C10 H17 N3 O6 292.136 9.19558 19 HMDB29148 86040 (293.1454, 34195.25)(294.1494, 7533.73)(295.1508, 29732.26)(296.1482, 9793.04)(297.1419, 7860.77) 62.06 Gamma-glutamyl-Cysteine Gamma-glutamyl-Cysteine [ C8 H15 N3 O4 S, tgt=, overall=68.07, db=68.07, CAS ID=, METLIN ID=86038, HMP ID=HMDB29146 ] Gamma-glutamyl-Cysteine C8 H15 N3 O4 S 266.1043 8.468 12 HMDB29146 86038 (267.1119, 29369.11)(268.1134, 7227.97)(269.1087, 11709.44) 68.07 Gambogic acid Gambogic acid [ C38 H44 O8, tgt=, overall=82.64, db=82.64, CAS ID=2752-65-0, KEGG ID=C10062, METLIN ID=68104 ] 2752-65-0 Gambogic acid C38 H44 O8 628.3062 15.476 10 C10062 68104 (629.3145, 255571.7)(630.317, 97661.05)(631.3191, 19150.97) 82.64 Gallopamil Gallopamil [ C28 H40 N2 O5, tgt=, overall=78.94, db=78.94, CAS ID=16662-47-8, KEGG ID=C13764, METLIN ID=2999 ] 16662-47-8 Gallopamil C28 H40 N2 O5 501.3173 14.288 10 C13764 2999 (502.3275, 128209.5)(503.3309, 42023.78) 78.94 Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) [ C78 H142 N2 O33, tgt=, overall=82.15, db=82.15, Lipid ID=LMSP0505DJ04, METLIN ID=55671 ] Galalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) C78 H142 N2 O33 1651.9792 14.242998 10 LMSP0505DJ04 55671 (1652.9886, 423569.38)(1653.9918, 406509.12)(1654.9958, 247715.12)(1655.9963, 117496.89)(1656.9915, 58733.61) 82.15 Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) [ C72 H131 N O28, tgt=, overall=69.56, db=69.56, Lipid ID=LMSP0502AM07, METLIN ID=54131 ] Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) C72 H131 N O28 1474.911 24.170305 36 LMSP0502AM07 54131 (1475.9143, 4107.27)(1476.9207, 4677.53)(1477.9244, 3484.66)(1478.9312, 2200.38)(1479.9406, 976.38) 69.56 Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) [ C80 H145 N O33, tgt=, overall=72.92, db=72.92, Lipid ID=LMSP0502AN08, METLIN ID=54141 ] Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) C80 H145 N O33 1647.9681 14.283 10 LMSP0502AN08 54141 (824.9855, 12755.7)(1648.9768, 117124.56)(1649.9789, 87302.52)(1650.9788, 66175.47)(1651.9794, 40328.55) 72.92 Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) [ C62 H114 N2 O23, tgt=, overall=51.54, db=51.54, Lipid ID=LMSP0506AP02, METLIN ID=56012 ] Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/18:0) C62 H114 N2 O23 1254.7878 15.027002 10 LMSP0506AP02 56012 (1277.774, 622021.56)(1278.7782, 434388.72)(1255.7979, 383771.62)(1256.8032, 227444.47)(1257.8054, 87162.48)(1293.7489, 54906.89)(1294.753, 35572.58)(1295.7152, 38594.85) 51.54 Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) [ C80 H145 N3 O33, tgt=, overall=86.39, db=86.39, Lipid ID=LMSP0506AM04, METLIN ID=55987 ] Galalpha1-3(GalNAcbeta1-4Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/22:0) C80 H145 N3 O33 1675.9762 14.233 10 LMSP0506AM04 55987 (1676.9885, 255100.69)(1677.9918, 255686.64)(1678.9935, 153821.8)(1679.9948, 70393.79)(1680.9886, 36779.96) 86.39 Gadoversetamide Gadoversetamide [ C20 H37 Gd N5 O10, tgt=, overall=63.28, db=63.28, CAS ID=131069-91-5, KEGG ID=D01646, METLIN ID=85399, HMP ID=HMDB14678 ] 131069-91-5 Gadoversetamide C20 H37 Gd N5 O10 658.1631 5.6035385 13 HMDB14678 D01646 85399 (681.1466, 5671.29)(682.1525, 2971.1)(683.164, 1249.27)(659.1708, 23509.59)(660.1736, 7457.16)(661.1732, 3297.5) 63.28 GYKI 52895 GYKI 52895 [ C17 H17 N3 O2, tgt=, overall=74.79, db=74.79, CAS ID=869360-93-0, KEGG ID=C15094, METLIN ID=70587 ] 869360-93-0 GYKI 52895 C17 H17 N3 O2 312.1596 6.2897596 29 C15094 70587 (313.1657, 762407.06)(314.1721, 78696.74)(315.1716, 13929.05) 74.79 Furo[3,4-b]pyridine-3-carboxylic acid, 5,7-dihydro-2-methyl-4-(2-nitrophenyl)-5-oxo-, methyl ester Furo[3,4-b]pyridine-3-carboxylic acid, 5,7-dihydro-2-methyl-4-(2-nitrophenyl)-5-oxo-, methyl ester [ C16 H12 N2 O6, tgt=, overall=74.58, db=74.58, CAS ID=34785-00-7, METLIN ID=1539 ] 34785-00-7 Furo[3,4-b]pyridine-3-carboxylic acid, 5,7-dihydro-2-methyl-4-(2-nitrophenyl)-5-oxo-, methyl ester C16 H12 N2 O6 328.0716 4.411 10 1539 (329.0768, 44549.09)(330.0789, 11255.91) 74.58 Furaneol 4-(6-malonylglucoside) Furaneol 4-(6-malonylglucoside) [ C15 H20 O11, tgt=, overall=67.69, db=67.69, CAS ID=, METLIN ID=86485, HMP ID=HMDB29778 ] Furaneol 4-(6-malonylglucoside) C15 H20 O11 376.1026 5.5369997 10 HMDB29778 86485 (399.0893, 30714.06)(400.0942, 8105.6)(377.1106, 18714.05)(378.1142, 4997.7)(415.0621, 9092.85)(416.0634, 3158.95) 67.69 Frovatriptan Frovatriptan [ C14 H17 N3 O, tgt=, overall=72.66, db=72.66, CAS ID=158747-02-5, METLIN ID=85456, HMP ID=HMDB15133 ] 158747-02-5 Frovatriptan C14 H17 N3 O 265.1185 10.810666 15 HMDB15133 85456 (266.1263, 605002.2)(267.1287, 107224.8)(268.1244, 59965.18) 72.66 Fosinopril Fosinopril [ C30 H46 N O7 P, tgt=, overall=76.20, db=76.20, CAS ID=98048-97-6, KEGG ID=C07016, METLIN ID=2971 ] 98048-97-6 Fosinopril C30 H46 N O7 P 563.2969 6.5793815 21 C07016 2971 (282.6607, 492.75)(564.3048, 166879.14)(565.3081, 47847.34)(566.3095, 11691.51)(567.3148, 2916.11) 76.2 Fosaprepitant Fosaprepitant [ C23 H22 F7 N4 O6 P, tgt=, overall=76.88, db=76.88, CAS ID=172673-20-0, METLIN ID=85576, HMP ID=HMDB15662 ] 172673-20-0 Fosaprepitant C23 H22 F7 N4 O6 P 614.1158 3.198 10 HMDB15662 85576 (1251.2671, 2413.49)(615.1254, 42193.3)(616.1278, 14698.05)(617.1148, 5234.04) 76.88 Formononetin 7-O-rutinoside Formononetin 7-O-rutinoside [ C28 H32 O13, tgt=, overall=89.24, db=89.24, Lipid ID=LMPK12050018, METLIN ID=47541 ] Formononetin 7-O-rutinoside C28 H32 O13 576.1849 7.7277927 29 LMPK12050018 47541 (1175.3892, 1829.62)(1176.3878, 1292.19)(577.1908, 43639.71)(578.1942, 12472.0)(579.1999, 5415.41) 89.24 Foeniculoside VII Foeniculoside VII [ C16 H28 O8, tgt=, overall=59.73, db=59.73, CAS ID=174285-77-9, METLIN ID=95929, HMP ID=HMDB41546 ] 174285-77-9 Foeniculoside VII C16 H28 O8 348.1776 0.896 10 HMDB41546 95929 (371.1656, 20632.59)(349.1861, 35569.7)(350.1853, 10108.13) 59.73 Fluperlapine Esi+7.9648457 Fluperlapine [ C19 H20 F N3, tgt=, overall=79.49, db=79.49, CAS ID=67121-76-0, KEGG ID=C10967, METLIN ID=68729 ] 67121-76-0 Fluperlapine Esi+7.9648457 C19 H20 F N3 309.162 7.9648457 13 C10967 68729 (310.1702, 141573.47)(311.1724, 30771.17) 79.49 Fluocinolone Fluocinolone [ C21 H26 F2 O6, tgt=, overall=89.09, db=89.09, CAS ID=807-38-5, KEGG ID=C07006, METLIN ID=2743 ] 807-38-5 Fluocinolone C21 H26 F2 O6 412.1686 7.100071 14 C07006 2743 (207.0926, 12552.97)(207.5961, 176.62)(413.1755, 125048.14)(414.1788, 30826.59)(415.1774, 7415.97) 89.09 Fludarabine phosphate Fludarabine phosphate [ C10 H13 F N5 O7 P, tgt=, overall=49.17, db=49.17, CAS ID=75607-67-9, METLIN ID=675 ] 75607-67-9 Fludarabine phosphate C10 H13 F N5 O7 P 365.0519 1.259 10 675 (388.0484, 46423.71)(366.0634, 85429.68)(367.0592, 29556.51)(404.0063, 23767.24) 49.17 Flonicamid Flonicamid [ C9 H6 F3 N3 O, tgt=, overall=57.75, db=57.75, CAS ID=158062-67-0, KEGG ID=C18463, METLIN ID=72269 ] 158062-67-0 Flonicamid C9 H6 F3 N3 O 229.0476 6.46523 13 C18463 72269 (252.0362, 33145.4)(230.0558, 107306.88)(231.0577, 19937.67)(268.008, 9633.67) 57.75 Flavanone 7-O-[alpha-L-rhamnosyl-(1-2)-beta-D-glucoside] Flavanone 7-O-[alpha-L-rhamnosyl-(1-2)-beta-D-glucoside] [ C27 H32 O12, tgt=, overall=92.09, db=92.09, KEGG ID=C15579, METLIN ID=70969 ] Flavanone 7-O-[alpha-L-rhamnosyl-(1-2)-beta-D-glucoside] C27 H32 O12 548.193 6.8064237 26 C15579 70969 (549.1979, 47715.46)(550.2014, 12085.12)(551.2014, 3859.33) 92.09 Fistuloside C Fistuloside C [ C45 H72 O19, tgt=, overall=52.03, db=52.03, CAS ID=142293-74-1, METLIN ID=93613, HMP ID=HMDB39007 ] 142293-74-1 Fistuloside C C45 H72 O19 916.4712 6.117 12 HMDB39007 93613 (489.2124, 2717.53)(489.7033, 254.29)(490.2169, 648.57)(459.2435, 31010.35)(459.7488, 13535.85)(460.241, 6266.59)(470.2349, 27464.52)(470.7408, 15491.6)(471.2374, 5277.73) 52.03 Eupolauridine Eupolauridine [ C14 H8 N2, tgt=, overall=72.17, db=72.17, CAS ID=58786-39-3, METLIN ID=86776, HMP ID=HMDB30182 ] 58786-39-3 Eupolauridine C14 H8 N2 204.067 3.197935 31 HMDB30182 86776 (227.0587, 2619150.5)(228.0652, 181255.27)(229.0667, 22132.63)(431.1277, 4481.54)(432.1237, 1359.3)(433.1152, 3416.61)(205.0747, 8946759.0)(206.0806, 634555.75)(207.0847, 105043.65)(243.0315, 91259.13)(244.034, 16816.89)(245.0409, 18361.05)(447.088, 31097.07)(448.0914, 12195.48)(409.1561, 9907.86)(410.158, 3550.89) 72.17 Eugenin Eugenin [ C11 H10 O4, tgt=, overall=96.36, db=96.36, CAS ID=480-34-2, METLIN ID=91680, HMP ID=HMDB36627 ] 480-34-2 Eugenin C11 H10 O4 228.0384 4.5130777 26 HMDB36627 91680 (229.0476, 304786.2)(230.051, 30989.83)(231.0515, 9856.94) 96.36 Euchretin C Euchretin C [ C30 H32 O7, tgt=, overall=45.44, db=45.44, Lipid ID=LMPK12160009, METLIN ID=53188 ] Euchretin C C30 H32 O7 504.2145 13.323 10 LMPK12160009 53188 (253.1152, 29515.1)(1031.4137, 7581.1)(1032.4146, 8716.78) 45.44 Ethyl hydrogen fumarate Ethyl hydrogen fumarate [ C6 H8 O4, tgt=, overall=80.66, db=80.66, CAS ID=2459-05-4, METLIN ID=94740, HMP ID=HMDB40207 ] 5/4/2459 Ethyl hydrogen fumarate C6 H8 O4 144.0414 0.83294106 17 HMDB40207 94740 (145.0488, 1137974.0)(146.0548, 50457.65)(183.0114, 3835.07) 80.66 Ethyl 4-phenylbutanoate Ethyl 4-phenylbutanoate [ C12 H16 O2, tgt=, overall=86.28, db=86.28, CAS ID=10031-93-3, METLIN ID=87813, HMP ID=HMDB31618 ] 10031-93-3 Ethyl 4-phenylbutanoate C12 H16 O2 214.097 5.524572 21 HMDB31618 87813 (215.1044, 89230.25)(216.1071, 12621.13) 86.28 Ethyl 2-phenyl-3-furancarboxylate Ethyl 2-phenyl-3-furancarboxylate [ C13 H12 O3, tgt=, overall=63.65, db=63.65, CAS ID=50626-02-3, METLIN ID=92792, HMP ID=HMDB38017 ] 50626-02-3 Ethyl 2-phenyl-3-furancarboxylate C13 H12 O3 238.0587 6.7373333 12 HMDB38017 92792 (239.0659, 106909.23)(240.0764, 23392.78) 63.65 Ethion Ethion [ C9 H22 O4 P2 S4, tgt=, overall=35.07, db=35.07, CAS ID=563-12-2, KEGG ID=C18725, METLIN ID=44238 ] 563-12-2 Ethion C9 H22 O4 P2 S4 383.9899 3.003 10 C18725 44238 (384.9982, 77670.95)(386.0016, 15400.07) 35.07 Ethambutol Ethambutol [ C10 H24 N2 O2, tgt=, overall=90.76, db=90.76, CAS ID=74-55-5, KEGG ID=C06984, METLIN ID=2587 ] 74-55-5 Ethambutol C10 H24 N2 O2 204.1852 0.8388235 17 C06984 2587 (227.1696, 14507.3)(205.1924, 626411.06)(206.1954, 61757.53)(207.1973, 6814.15) 90.76 Eriojaposide B Esi+7.1006417 Eriojaposide B [ C25 H40 O11, tgt=, overall=64.06, db=64.06, CAS ID=351412-97-0, METLIN ID=92804, HMP ID=HMDB38029 ] 351412-97-0 Eriojaposide B Esi+7.1006417 C25 H40 O11 538.2473 7.1006417 14 HMDB38029 92804 (539.2493, 907213.06)(540.255, 158970.69)(541.2562, 38719.81)(542.2499, 7464.58) 64.06 Eriocarpin Eriocarpin [ C29 H38 O11, tgt=, overall=76.16, db=76.16, CAS ID=66419-09-8, KEGG ID=C08865, METLIN ID=67232 ] 66419-09-8 Eriocarpin C29 H38 O11 584.225 6.5783343 18 C08865 67232 (585.2311, 31220.91)(586.233, 11505.39)(587.2307, 5490.23) 76.16 Ergosine Ergosine [ C30 H37 N5 O5, tgt=, overall=89.69, db=89.69, CAS ID=561-94-4, KEGG ID=C09167, METLIN ID=67481 ] 561-94-4 Ergosine C30 H37 N5 O5 547.2686 7.135429 21 C09167 67481 (548.2873, 77738.71)(549.2892, 23057.96)(550.2897, 7168.63)(551.2896, 1479.81) 89.69 Epivoacorine Epivoacorine [ C43 H52 N4 O6, tgt=, overall=92.01, db=92.01, CAS ID=4835-65-8, KEGG ID=C09156, METLIN ID=67471 ] 4835-65-8 Epivoacorine C43 H52 N4 O6 737.4078 9.064232 13 C09156 67471 (738.4218, 6930.29)(739.4245, 2837.42)(740.427, 525.53) 92.01 Epithienamycin F Epithienamycin F [ C13 H18 N2 O8 S2, tgt=, overall=76.99, db=76.99, CAS ID=79057-45-7, KEGG ID=C17399, METLIN ID=71664 ] 79057-45-7 Epithienamycin F C13 H18 N2 O8 S2 394.0521 1.2819998 10 C17399 71664 (417.0399, 2296.68)(418.0508, 702.77)(395.0601, 289531.22)(396.0635, 49582.23)(397.0502, 22401.1)(433.0059, 9163.02)(434.0032, 5483.75) 76.99 Ephedrannin A Ephedrannin A [ C30 H20 O11, tgt=, overall=61.76, db=61.76, CAS ID=82001-39-6, METLIN ID=92493, HMP ID=HMDB37654 ] 82001-39-6 Ephedrannin A C30 H20 O11 556.1018 10.294999 10 HMDB37654 92493 (557.111, 11564.48)(558.1119, 3816.92) 61.76 Enoximone sulfone Enoximone sulfone [ C12 H12 N2 O4 S, tgt=, overall=61.66, db=61.66, CAS ID=83982-79-0, METLIN ID=2537 ] 83982-79-0 Enoximone sulfone C12 H12 N2 O4 S 280.0505 1.8685454 11 2537 (303.033, 19327.53)(281.0566, 125517.69)(282.0591, 18827.78)(283.0512, 15601.82)(599.0714, 606.76) 61.66 Enkephalin L Enkephalin L [ C28 H37 N5 O7, tgt=, overall=58.90, db=58.90, CAS ID=14-18-6, METLIN ID=58019, HMP ID=HMDB01045 ] 14-18-6 Enkephalin L C28 H37 N5 O7 555.273 13.525999 10 HMDB01045 58019 (278.6343, 21397.21)(279.1384, 9820.39)(1133.5623, 1667.47)(1134.5602, 994.89)(556.2766, 1732903.6)(557.2838, 329703.5) 58.9 Endomorphin-1 Endomorphin-1 [ C34 H38 N6 O5, tgt=, overall=44.30, db=44.30, CAS ID=189388-22-5, KEGG ID=, METLIN ID=58308, HMP ID=HMDB05773 ] 189388-22-5 Endomorphin-1 C34 H38 N6 O5 610.2958 8.711478 23 HMDB05773 58308 (611.2974, 19486.0)(612.3001, 5770.24)(613.2776, 3488.24) 44.3 E-64 E-64 [ C15 H27 N5 O5, tgt=, overall=88.46, db=88.46, CAS ID=66701-25-5, KEGG ID=C01341, METLIN ID=44981 ] 66701-25-5 E-64 C15 H27 N5 O5 357.2017 6.0753326 15 C01341 44981 (358.2087, 30445.99)(359.2124, 7403.78)(360.2097, 1864.1) 88.46 Donepezil Donepezil [ C24 H29 N O3, tgt=, overall=83.21, db=83.21, CAS ID=120014-06-4, METLIN ID=45505 ] 120014-06-4 Donepezil C24 H29 N O3 379.2112 12.872999 10 45505 (402.2004, 220852.23)(403.2023, 54077.18)(404.2034, 11806.86)(380.2207, 437615.16)(381.2274, 106109.12)(382.2353, 25701.93)(418.1711, 41594.43)(419.1808, 10352.68) 83.21 Dodecylguanidine Dodecylguanidine [ C13 H29 N3, tgt=, overall=92.61, db=92.61, CAS ID=2439-10-3, KEGG ID=C18723, METLIN ID=72499 ] 10/3/2439 Dodecylguanidine C13 H29 N3 227.2339 9.9615 16 C18723 72499 (228.2439, 5408711.0)(229.2464, 1118330.6)(230.2523, 54890.11)(231.2576, 2923.93)(493.4605, 11299.78)(494.4624, 4438.13) 92.61 Dodecanoylcarnitine Dodecanoylcarnitine [ C19 H38 N O4, tgt=, overall=81.35, db=81.35, CAS ID=25518-54-1, METLIN ID=34490, HMP ID=HMDB02250 ] 25518-54-1 Dodecanoylcarnitine C19 H38 N O4 343.2747 10.9609995 15 HMDB02250 34490 (366.2606, 54740.82)(344.2802, 611322.1)(345.2827, 148288.83) 81.35 Docosanamide Esi+21.941946 Docosanamide [ C22 H45 N O, tgt=, overall=96.01, db=96.01, CAS ID=3061-75-4, METLIN ID=5565, HMP ID=HMDB00583 ] 3061-75-4 Docosanamide Esi+21.941946 C22 H45 N O 339.3513 21.941946 20 HMDB00583 5565 (340.3574, 7151.88)(341.36, 1476.09)(342.3659, 179.85) 96.01 Diosgenin 3-[glucosyl-(1-4)-[glucopyranosyl-(1-6)]-glucopyranosyl-(1-4)-rhamnosyl-(1-4)-[rhamnosyl-(1-2)]-glucoside] Diosgenin 3-[glucosyl-(1-4)-[glucopyranosyl-(1-6)]-glucopyranosyl-(1-4)-rhamnosyl-(1-4)-[rhamnosyl-(1-2)]-glucoside] [ C63 H102 O31, tgt=, overall=70.94, db=70.94, CAS ID=121372-77-8, METLIN ID=92797, HMP ID=HMDB38022 ] 121372-77-8 Diosgenin 3-[glucosyl-(1-4)-[glucopyranosyl-(1-6)]-glucopyranosyl-(1-4)-rhamnosyl-(1-4)-[rhamnosyl-(1-2)]-glucoside] C63 H102 O31 1354.6428 9.967001 10 HMDB38022 92797 (678.326, 7800.08)(678.8324, 5852.6)(679.3323, 3465.81) 70.94 Dioctyl hexanedioate Dioctyl hexanedioate [ C22 H42 O4, tgt=, overall=77.61, db=77.61, CAS ID=123-79-5, METLIN ID=95990, HMP ID=HMDB41619 ] 123-79-5 Dioctyl hexanedioate C22 H42 O4 387.3331 13.004 10 HMDB41619 95990 (388.3409, 28370.19)(389.3445, 7867.31) 77.61 Dinoterb Dinoterb [ C10 H12 N2 O5, tgt=, overall=74.06, db=74.06, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ] 1420-07-1 Dinoterb C10 H12 N2 O5 240.076 6.1914573 24 C18671 72454 (263.0616, 11204.84)(241.0818, 50359.82)(242.0825, 6987.23)(243.0877, 5874.53)(519.1196, 18655.21)(520.1138, 1432.16)(521.127, 1521.33) 74.06 Dinitrosopentamethylenetetramine Dinitrosopentamethylenetetramine [ C5 H10 N6 O2, tgt=, overall=90.03, db=90.03, CAS ID=101-25-7, KEGG ID=C19409, METLIN ID=73112 ] 101-25-7 Dinitrosopentamethylenetetramine C5 H10 N6 O2 203.1134 1.0602307 13 C19409 73112 (204.1199, 2023869.6)(205.126, 112132.85)(206.1274, 16382.15) 90.03 Dimoracin Esi+4.48 Dimoracin [ C38 H32 O8, tgt=, overall=64.25, db=64.25, CAS ID=84323-11-5, METLIN ID=86704, HMP ID=HMDB30068 ] 84323-11-5 Dimoracin Esi+4.48 C38 H32 O8 616.2107 4.48 10 HMDB30068 86704 (617.2194, 65541.22)(618.2223, 22865.49) 64.25 Dimoracin Dimoracin [ C38 H32 O8, tgt=, overall=87.66, db=87.66, CAS ID=84323-11-5, METLIN ID=86704, HMP ID=HMDB30068 ] 84323-11-5 Dimoracin C38 H32 O8 616.2111 4.48 10 HMDB30068 86704 (617.2194, 65541.22)(618.2223, 22865.49)(619.2256, 5825.79) 87.66 Diltiazem Diltiazem [ C22 H26 N2 O4 S, tgt=, overall=71.45, db=71.45, CAS ID=42399-41-7, KEGG ID=C06958, METLIN ID=2268 ] 42399-41-7 Diltiazem C22 H26 N2 O4 S 414.1622 12.872999 10 C06958 2268 (437.149, 1786139.6)(438.1561, 279176.3)(439.1588, 52413.36)(851.3203, 4998.68)(852.3196, 1654.39)(415.1732, 243380.16)(416.1779, 73595.62)(417.1828, 13716.07) 71.45 Diisobutyl phthalate Diisobutyl phthalate [ C16 H22 O4, tgt=, overall=98.34, db=98.34, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate C16 H22 O4 278.1516 15.865999 10 C15205 70692 (301.1355, 278031.66)(302.1388, 53747.97)(303.1879, 1330.89)(279.1591, 432766.25)(280.1618, 84472.31)(281.1643, 12526.85)(317.1147, 36577.63)(318.1205, 6967.8) 98.34 Dihydroxymelphalan Dihydroxymelphalan [ C13 H20 N2 O4, tgt=, overall=51.19, db=51.19, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan C13 H20 N2 O4 268.1375 6.4007506 12 1126 (269.1481, 37170.84)(270.1506, 7243.54)(271.1435, 4641.23) 51.19 Dihydrowyerol Dihydrowyerol [ C15 H18 O4, tgt=, overall=60.93, db=60.93, CAS ID=70711-58-9, METLIN ID=94066, HMP ID=HMDB39497 ] 70711-58-9 Dihydrowyerol C15 H18 O4 262.1226 3.1650002 10 HMDB39497 94066 (132.0675, 121559.28)(132.571, 1566.97)(143.0581, 25048.68) 60.93 Dihydroneopterin phosphate Dihydroneopterin phosphate [ C9 H14 N5 O7 P, tgt=, overall=72.57, db=72.57, CAS ID=19622-42-5, KEGG ID=C05925, METLIN ID=3468 ] 19622-42-5 Dihydroneopterin phosphate C9 H14 N5 O7 P 335.0626 1.4568461 13 C05925 3468 (336.0705, 73877.87)(337.0743, 14131.79)(709.0932, 2917.78)(710.0829, 1848.78)(374.0083, 2172.59)(671.1357, 2961.78) 72.57 Dihydroisolysergic acid II Dihydroisolysergic acid II [ C16 H18 N2 O2, tgt=, overall=39.81, db=39.81, CAS ID=2481-70-1, METLIN ID=2262 ] 2481-70-1 Dihydroisolysergic acid II C16 H18 N2 O2 270.137 0.84099996 10 2262 (136.0744, 98696.41)(136.5689, 175.75)(271.1371, 98030.55)(272.1391, 13689.61) 39.81 Dihydrocodeine-6-glucuronide Dihydrocodeine-6-glucuronide [ C24 H31 N O9, tgt=, overall=94.35, db=94.35, CAS ID=88480-40-4, METLIN ID=2096 ] 88480-40-4 Dihydrocodeine-6-glucuronide C24 H31 N O9 494.2233 6.899802 30 2096 (495.2324, 483970.75)(496.2352, 127544.51)(497.2362, 28421.71)(498.2369, 4533.07) 94.35 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine [ C8 H17 N S2, tgt=, overall=95.17, db=95.17, CAS ID=104691-40-9, METLIN ID=94849, HMP ID=HMDB40333 ] 104691-40-9 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine C8 H17 N S2 213.0624 10.9895 10 HMDB40333 94849 (214.0692, 32419.37)(215.0723, 4555.38)(216.0654, 2625.69) 95.17 Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one [ C7 H12 O4, tgt=, overall=72.78, db=72.78, Lipid ID=LMFA07040007, METLIN ID=97373 ] Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one C7 H12 O4 182.0551 12.595344 26 LMFA07040007 97373 (183.0619, 68552.01)(184.0652, 13631.9)(185.0646, 1900.68) 72.78 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine [ C15 H31 N S2, tgt=, overall=58.07, db=58.07, CAS ID=74595-94-1, METLIN ID=88271, HMP ID=HMDB32221 ] 74595-94-1 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine C15 H31 N S2 289.1948 7.9849997 10 HMDB32221 88271 (290.2004, 33559.29)(291.2002, 7048.96)(292.193, 1333.98) 58.07 Diethylstilbestryl disulfate Diethylstilbestryl disulfate [ C18 H20 O8 S2, tgt=, overall=55.08, db=55.08, CAS ID=316-23-4, METLIN ID=2028 ] 316-23-4 Diethylstilbestryl disulfate C18 H20 O8 S2 428.0577 3.2800002 10 2028 (215.038, 23146.4)(215.5383, 1125.97)(857.1454, 10263.67) 55.08 Diethyl phenyl phosphate Diethyl phenyl phosphate [ C10 H15 O4 P, tgt=, overall=73.65, db=73.65, CAS ID=2510-86-3, KEGG ID=C11732, METLIN ID=69184 ] 2510-86-3 Diethyl phenyl phosphate C10 H15 O4 P 230.0706 1.108077 13 C11732 69184 (253.0551, 72026.6)(254.0547, 17919.89)(116.0435, 3142.6)(231.0787, 3322205.8)(232.0844, 185338.27)(269.031, 211833.38)(270.0334, 23713.27) 73.65 Diclofop Diclofop [ C15 H12 Cl2 O4, tgt=, overall=55.66, db=55.66, CAS ID=40843-25-2, KEGG ID=C18716, METLIN ID=72493 ] 40843-25-2 Diclofop C15 H12 Cl2 O4 326.0149 0.6610001 10 C18716 72493 (327.0191, 2137322.8)(328.0256, 121661.4)(328.9808, 21213.07) 55.66 Dibenzothiophene Dibenzothiophene [ C12 H8 S, tgt=, overall=64.55, db=64.55, CAS ID=132-65-0, KEGG ID=C20125, METLIN ID=44161 ] 132-65-0 Dibenzothiophene C12 H8 S 184.0321 1.2229999 10 C20125 44161 (207.0234, 105373.04)(208.0245, 5155.86)(185.042, 83841.81)(186.0463, 617.07)(407.044, 9413.54) 64.55 Deterrol Deterrol [ C15 H16 O, tgt=, overall=88.89, db=88.89, CAS ID=113393-59-2, METLIN ID=95852, HMP ID=HMDB41460 ] 113393-59-2 Deterrol C15 H16 O 212.1179 9.795952 21 HMDB41460 95852 (447.2446, 1682.04)(213.1272, 78782.17)(214.1301, 9594.51)(215.1244, 2124.08)(425.2337, 235.61) 88.89 Deoxyuridine triphosphate (dUTP) Esi+12.673999 Deoxyuridine triphosphate (dUTP) [ C9 H15 N2 O14 P3, tgt=, overall=51.23, db=51.23, CAS ID=1173-82-6, KEGG ID=C00460, METLIN ID=3575 ] 1173-82-6 Deoxyuridine triphosphate (dUTP) Esi+12.673999 C9 H15 N2 O14 P3 467.9719 12.673999 10 C00460 3575 (468.9777, 87393.67)(469.9809, 17875.58) 51.23 Deoxyuridine triphosphate (dUTP) Deoxyuridine triphosphate (dUTP) [ C9 H15 N2 O14 P3, tgt=, overall=48.32, db=48.32, CAS ID=1173-82-6, KEGG ID=C00460, METLIN ID=3575 ] 1173-82-6 Deoxyuridine triphosphate (dUTP) C9 H15 N2 O14 P3 467.9715 12.513 10 C00460 3575 (468.9784, 142660.6)(469.9799, 34082.52)(470.9759, 14444.93) 48.32 Demethylcitalopram Demethylcitalopram [ C19 H19 F N2 O, tgt=, overall=83.01, db=83.01, CAS ID=62498-67-3, KEGG ID=C16608, METLIN ID=1782 ] 62498-67-3 Demethylcitalopram C19 H19 F N2 O 310.1461 12.147001 10 C16608 1782 (333.1367, 43799.37)(334.1406, 8049.26)(311.1565, 43164.26)(312.1581, 12594.44)(349.1078, 22812.82) 83.01 Deltaline Deltaline [ C27 H41 N O8, tgt=, overall=39.40, db=39.40, CAS ID=3836-11-9, KEGG ID=C08679, METLIN ID=44191 ] 11/9/3836 Deltaline C27 H41 N O8 507.2811 14.739 10 C08679 44191 (530.2725, 432557.47)(1037.5583, 484477.34)(1038.5613, 301952.94)(1039.5696, 186020.94)(508.2926, 512647.38) 39.4 Delphinidin 3-arabinoside Delphinidin 3-arabinoside [ C20 H19 O11, tgt=, overall=65.12, db=65.12, CAS ID=28500-01-8, METLIN ID=92778, HMP ID=HMDB37998 ] 28500-01-8 Delphinidin 3-arabinoside C20 H19 O11 452.119 13.201002 10 HMDB37998 92778 (453.1237, 265759.56)(454.1265, 75836.23)(455.1268, 34137.31) 65.12 Delcosine Delcosine [ C24 H39 N O7, tgt=, overall=95.62, db=95.62, CAS ID=545-56-2, KEGG ID=C08676, METLIN ID=67111 ] 545-56-2 Delcosine C24 H39 N O7 475.2506 6.1386914 13 C08676 67111 (476.2612, 278112.75)(477.2642, 69129.81)(478.2651, 17516.1)(479.2584, 2684.27) 95.62 Dehydroxyoxitropium Dehydroxyoxitropium [ C19 H26 N O3, tgt=, overall=72.07, db=72.07, CAS ID=, METLIN ID=1677 ] Dehydroxyoxitropium C19 H26 N O3 315.1732 6.072864 22 1677 (338.161, 14237.73)(316.1876, 97408.71)(317.1898, 20024.81)(318.1931, 3917.48)(354.1426, 2386.1) 72.07 Decoside Decoside [ C30 H42 O9, tgt=, overall=31.42, db=31.42, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside C30 H42 O9 563.3097 14.585001 10 C08860 67229 (564.3139, 70728.65)(565.3133, 37519.34)(1127.6335, 61091.27)(1128.6365, 48073.25) 31.42 Deazaflavin Deazaflavin [ C11 H7 N3 O2, tgt=, overall=77.16, db=77.16, KEGG ID=C01800, METLIN ID=65655 ] Deazaflavin C11 H7 N3 O2 230.0752 0.92590475 21 C01800 65655 (231.0879, 3930397.0)(232.0943, 213952.03)(233.1028, 40147.86) 77.16 Daphnetoxin Daphnetoxin [ C27 H30 O8, tgt=, overall=81.14, db=81.14, CAS ID=28164-88-7, KEGG ID=C09080, METLIN ID=67411 ] 28164-88-7 Daphnetoxin C27 H30 O8 504.1712 6.559668 18 C09080 67411 (505.1852, 16754.47)(506.186, 5543.96)(507.1731, 1772.73) 81.14 Dalpanol O-glucoside Dalpanol O-glucoside [ C29 H34 O12, tgt=, overall=64.79, db=64.79, Lipid ID=LMPK12060004, METLIN ID=48017 ] Dalpanol O-glucoside C29 H34 O12 596.1897 8.066001 10 LMPK12060004 48017 (597.1943, 47748.15)(598.1999, 14953.43)(599.2104, 8943.35) 64.79 Dabigatran etexilate Dabigatran etexilate [ C34 H41 N7 O5, tgt=, overall=64.11, db=64.11, CAS ID=211915-06-9, METLIN ID=85565, HMP ID=HMDB15641 ] 211915-06-9 Dabigatran etexilate C34 H41 N7 O5 644.3376 23.933 10 HMDB15641 85565 (645.3493, 4681.86)(646.3556, 2169.65) 64.11 DL-Cycloserine DL-Cycloserine [ C3 H6 N2 O2, tgt=, overall=77.29, db=77.29, CAS ID=68-39-3, KEGG ID=C06682, METLIN ID=66492 ] 68-39-3 DL-Cycloserine C3 H6 N2 O2 119.0721 1.7821739 23 C06682 66492 (120.0774, 4226116.0)(121.083, 195042.53)(122.0569, 156243.38) 77.29 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0) [ C41 H68 O5, tgt=, overall=69.41, db=69.41, METLIN ID=59226, HMP ID=HMDB07765 ] DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0) C41 H68 O5 662.4823 24.235998 10 HMDB07765 59226 (663.4923, 19598.47)(664.495, 9900.48)(665.4986, 4184.74)(1325.9742, 13670.43)(1326.9813, 5362.57) 69.41 DG(19:1(9Z)/21:0/0:0)[iso2] DG(19:1(9Z)/21:0/0:0)[iso2] [ C43 H82 O5, tgt=, overall=81.20, db=81.20, Lipid ID=LMGL02010538, METLIN ID=98471 ] DG(19:1(9Z)/21:0/0:0)[iso2] C43 H82 O5 695.6419 20.540731 22 LMGL02010538 98471 (696.6492, 11913.35)(697.651, 6710.98)(698.65, 2236.59)(699.6501, 482.38) 81.2 DG(19:1(9Z)/19:0/0:0)[iso2] DG(19:1(9Z)/19:0/0:0)[iso2] [ C41 H78 O5, tgt=, overall=95.56, db=95.56, Lipid ID=LMGL02010531, METLIN ID=98464 ] DG(19:1(9Z)/19:0/0:0)[iso2] C41 H78 O5 667.6117 19.682001 10 LMGL02010531 98464 (668.6196, 27659.62)(669.6233, 13769.75)(670.6245, 3521.87) 95.56 DG(15:1(9Z)/18:1(9Z)/0:0)[iso2] DG(15:1(9Z)/18:1(9Z)/0:0)[iso2] [ C36 H66 O5, tgt=, overall=64.89, db=64.89, Lipid ID=LMGL02010456, METLIN ID=98423 ] DG(15:1(9Z)/18:1(9Z)/0:0)[iso2] C36 H66 O5 600.4712 21.425999 10 LMGL02010456 98423 (601.4786, 21955.89)(602.4805, 8977.84) 64.89 DG(12:0/12:0/0:0)[iso2] DG(12:0/12:0/0:0)[iso2] [ C27 H52 O5, tgt=, overall=49.68, db=49.68, Lipid ID=LMGL02010323, METLIN ID=98345 ] DG(12:0/12:0/0:0)[iso2] C27 H52 O5 456.3839 10.508001 10 LMGL02010323 98345 (457.3917, 12414.87)(458.3965, 4820.49) 49.68 D-Pantetheine 4'-phosphate D-Pantetheine 4'-phosphate [ C11 H23 N2 O7 P S, tgt=, overall=50.22, db=50.22, CAS ID=2226-71-3, KEGG ID=C01134, METLIN ID=398 ] 2226-71-3 D-Pantetheine 4'-phosphate C11 H23 N2 O7 P S 358.0951 0.98699987 10 C01134 398 (381.0824, 45332.93)(382.0972, 16754.82)(359.1026, 7830.39)(360.1016, 4790.5)(397.0603, 18882.68) 50.22 D-Alanyl-(R)-lactate D-Alanyl-(R)-lactate [ C6 H11 N O4, tgt=, overall=61.15, db=61.15, CAS ID=136577-07-6, KEGG ID=C19694, METLIN ID=73302 ] 136577-07-6 D-Alanyl-(R)-lactate C6 H11 N O4 161.0688 0.9480001 10 C19694 73302 (184.0568, 206032.03)(185.051, 16695.53)(162.0732, 151341.25)(163.0682, 18346.13)(200.0295, 27221.46)(323.1653, 36629.8)(324.1716, 6076.99) 61.15 D-4-Hydroxy-2-oxoglutarate D-4-Hydroxy-2-oxoglutarate [ C5 H6 O6, tgt=, overall=80.80, db=80.80, CAS ID=, KEGG ID=C05946, METLIN ID=63473 ] D-4-Hydroxy-2-oxoglutarate C5 H6 O6 162.0135 9.328834 24 C05946 63473 (163.0227, 229946.44)(164.0251, 26346.35)(165.0223, 687.09) 80.8 D-1-Aminopropan-2-ol O-phosphate D-1-Aminopropan-2-ol O-phosphate [ C3 H10 N O4 P, tgt=, overall=83.00, db=83.00, CAS ID=, KEGG ID=C04122, METLIN ID=63967 ] D-1-Aminopropan-2-ol O-phosphate C3 H10 N O4 P 155.0344 0.77500004 10 C04122 63967 (156.0423, 589012.94)(157.0452, 42661.63)(349.0878, 9669.32) 83 D-(-)-Lyxose D-(-)-Lyxose [ C5 H10 O5, tgt=, overall=86.80, db=86.80, CAS ID=1114-34-7, KEGG ID=C00476, METLIN ID=4177 ] 1114-34-7 D-(-)-Lyxose C5 H10 O5 172.0346 0.90599996 22 C00476 4177 (173.0417, 704954.56)(174.0452, 38513.47) 86.8 Cysteic acid Cysteic acid [ C3 H7 N O5 S, tgt=, overall=35.96, db=35.96, CAS ID=498-40-8, KEGG ID=C00506, METLIN ID=332, HMP ID=HMDB02757 ] 498-40-8 Cysteic acid C3 H7 N O5 S 169.0031 5.5293336 15 HMDB02757 C00506 332 (170.0091, 67007.4)(171.0102, 8533.31)(377.1106, 14971.24)(378.1136, 4607.39) 35.96 Cyclocalamin Esi+9.849999 Cyclocalamin [ C27 H34 O9, tgt=, overall=71.92, db=71.92, CAS ID=74751-39-6, METLIN ID=91074, HMP ID=HMDB35863 ] 74751-39-6 Cyclocalamin Esi+9.849999 C27 H34 O9 519.2498 9.849999 10 HMDB35863 91074 (520.254, 1078375.8)(521.2593, 241021.45) 71.92 Cyclobrassinin Cyclobrassinin [ C11 H10 N2 S2, tgt=, overall=73.08, db=73.08, CAS ID=105748-58-1, METLIN ID=89197, HMP ID=HMDB33352 ] 105748-58-1 Cyclobrassinin C11 H10 N2 S2 256.0109 7.2737894 19 HMDB33352 89197 (257.0174, 15572.35)(258.0212, 4562.67)(259.0131, 3184.11) 73.08 Cybutryne Cybutryne [ C11 H19 N5 S, tgt=, overall=72.10, db=72.10, CAS ID=28159-98-0, KEGG ID=C10927, METLIN ID=68695 ] 28159-98-0 Cybutryne C11 H19 N5 S 253.1394 9.8805 12 C10927 68695 (254.1443, 18775.82)(255.142, 4750.25)(256.1394, 860.95) 72.1 Cyanopeptolin S Cyanopeptolin S [ C40 H63 N9 O14 S, tgt=, overall=59.76, db=59.76, KEGG ID=C15743, METLIN ID=71074 ] Cyanopeptolin S C40 H63 N9 O14 S 925.4171 7.528 10 C15743 71074 (463.718, 15201.5)(464.2143, 8424.09)(464.7196, 1321.48)(926.4161, 13476.53)(927.4182, 8929.13) 59.76 Cyanofenphos Cyanofenphos [ C15 H14 N O2 P S, tgt=, overall=40.94, db=40.94, CAS ID=13067-93-1, KEGG ID=C18973, METLIN ID=72732 ] 13067-93-1 Cyanofenphos C15 H14 N O2 P S 303.0512 0.979 10 C18973 72732 (326.0456, 5419.66)(304.057, 14767.54)(342.0128, 14202.6)(607.0802, 3087.59)(608.0878, 1278.01) 40.94 Cyanidin 3-(4-acetylglucoside) Cyanidin 3-(4-acetylglucoside) [ C23 H23 O12, tgt=, overall=71.09, db=71.09, CAS ID=88395-42-0, METLIN ID=92760, HMP ID=HMDB37971 ] 88395-42-0 Cyanidin 3-(4-acetylglucoside) C23 H23 O12 508.1456 7.664366 30 HMDB37971 92760 (509.1521, 39843.15)(510.1546, 11483.4)(511.151, 6295.67)(1017.3115, 2263.17) 71.09 Curacin A Curacin A [ C23 H35 N O S, tgt=, overall=73.92, db=73.92, CAS ID=155233-30-0, KEGG ID=C11689, METLIN ID=69157 ] 155233-30-0 Curacin A C23 H35 N O S 373.246 11.26519 21 C11689 69157 (396.2327, 43672.12)(397.2292, 25836.89)(398.2345, 7967.4)(374.2533, 245749.23)(375.2562, 62818.4)(376.2673, 8961.52)(412.2163, 8403.86)(413.224, 11937.42)(414.2193, 3090.43) 73.92 Cucumerin A Cucumerin A [ C29 H28 O11, tgt=, overall=62.83, db=62.83, Lipid ID=LMPK12110193, METLIN ID=48624 ] Cucumerin A C29 H28 O11 552.1633 7.8786807 22 LMPK12110193 48624 (553.1707, 55912.89)(554.1776, 7728.92)(555.1727, 7139.22) 62.83 Cotarnine Cotarnine [ C12 H12 N O3, tgt=, overall=89.38, db=89.38, CAS ID=10018-19-6, METLIN ID=43778 ] 10018-19-6 Cotarnine C12 H12 N O3 240.062 4.9150004 11 43778 (241.0711, 169105.06)(242.074, 27481.52)(243.0821, 8790.22) 89.38 Correolide Esi+6.584155 Correolide [ C40 H52 O16, tgt=, overall=97.64, db=97.64, KEGG ID=C13849, METLIN ID=69731 ] Correolide Esi+6.584155 C40 H52 O16 788.3289 6.584155 13 C13849 69731 (395.1807, 2413.26)(395.6808, 770.02)(396.1706, 2004.59)(789.3336, 31296.26)(790.3368, 13839.06)(791.3393, 4192.49) 97.64 Correolide Correolide [ C40 H52 O16, tgt=, overall=98.98, db=98.98, KEGG ID=C13849, METLIN ID=69731 ] Correolide C40 H52 O16 788.3292 6.5689993 10 C13849 69731 (414.1512, 8770.85)(414.6528, 3849.4)(395.1746, 6202.28)(395.674, 2754.59)(789.3336, 31296.26)(790.3368, 13839.06)(791.3393, 4192.49)(792.3448, 1198.12) 98.98 Cobalt-precorrin 7 Cobalt-precorrin 7 [ C45 H57 Co N4 O16, tgt=, overall=70.54, db=70.54, CAS ID=, KEGG ID=C16244, METLIN ID=63952 ] Cobalt-precorrin 7 C45 H57 Co N4 O16 985.3414 8.154546 11 C16244 63952 (986.3466, 10628.89)(987.3477, 6269.0)(988.3629, 2720.53) 70.54 Clupanodonic acid Esi+16.412998 Clupanodonic acid [ C22 H34 O2, tgt=, overall=95.42, db=95.42, CAS ID=2548-85-8, METLIN ID=194 ] 2548-85-8 Clupanodonic acid Esi+16.412998 C22 H34 O2 330.2552 16.412998 10 194 (331.2624, 149168.28)(332.2659, 39682.57)(333.2638, 3580.23) 95.42 Clodinafop-propargyl Clodinafop-propargyl [ C17 H13 Cl F N O4, tgt=, overall=61.59, db=61.59, METLIN ID=96327 ] Clodinafop-propargyl C17 H13 Cl F N O4 349.0535 1.8188 15 96327 (372.0407, 19139.38)(373.0314, 1424.85)(721.1266, 3503.93)(350.0597, 29350.37)(351.0659, 5664.21)(352.0575, 2735.11)(388.0248, 11477.51)(737.0619, 3128.59) 61.59 Clidinium Clidinium [ C22 H26 N O3, tgt=, overall=42.60, db=42.60, CAS ID=7020-55-5, METLIN ID=85429, HMP ID=HMDB14909 ] 7020-55-5 Clidinium C22 H26 N O3 351.1833 11.363 10 HMDB14909 85429 (374.1747, 9174.93)(375.1729, 10805.59)(376.1669, 3774.2)(352.1908, 48251.52)(353.1892, 27475.62) 42.6 Clausarinol Clausarinol [ C24 H30 O6, tgt=, overall=92.70, db=92.70, CAS ID=, METLIN ID=95806, HMP ID=HMDB41407 ] Clausarinol C24 H30 O6 414.204 5.8695703 21 HMDB41407 95806 (415.217, 9325.01)(416.23, 3646.33)(417.2075, 1774.22)(453.166, 90433.04)(454.1704, 21293.88)(455.1686, 10861.86) 92.7 Citrusin C Citrusin C [ C16 H22 O7, tgt=, overall=78.06, db=78.06, CAS ID=18604-50-7, METLIN ID=93363, HMP ID=HMDB38708 ] 18604-50-7 Citrusin C C16 H22 O7 343.1636 6.0974994 12 HMDB38708 93363 (344.1728, 176168.05)(345.1759, 42369.99)(346.178, 7640.35) 78.06 Citrusin B Citrusin B [ C27 H36 O13, tgt=, overall=70.50, db=70.50, CAS ID=105279-10-5, METLIN ID=93822, HMP ID=HMDB39231 ] 105279-10-5 Citrusin B C27 H36 O13 585.2391 14.969999 10 HMDB39231 93822 (586.251, 1457057.5)(587.257, 258205.5)(588.2588, 57603.37)(589.2593, 11620.27) 70.5 Citbismine E Citbismine E [ C36 H34 N2 O11, tgt=, overall=93.81, db=93.81, CAS ID=173429-82-8, METLIN ID=95832, HMP ID=HMDB41436 ] 173429-82-8 Citbismine E C36 H34 N2 O11 692.1976 13.522001 10 HMDB41436 95832 (693.2048, 67241.81)(694.2063, 24665.17)(695.2114, 7812.86) 93.81 Cinnamyl isobutyrate Cinnamyl isobutyrate [ C13 H16 O2, tgt=, overall=79.37, db=79.37, CAS ID=103-59-3, METLIN ID=95729, HMP ID=HMDB41317 ] 103-59-3 Cinnamyl isobutyrate C13 H16 O2 204.1143 10.147384 13 HMDB41317 95729 (227.1033, 101047.35)(228.1086, 12685.5)(205.1225, 16468.31)(206.1226, 3335.71)(243.0762, 11160.79)(244.0745, 1988.98) 79.37 Cinnamoside Cinnamoside [ C24 H38 O12, tgt=, overall=82.99, db=82.99, CAS ID=108567-70-0, METLIN ID=93536, HMP ID=HMDB38923 ] 108567-70-0 Cinnamoside C24 H38 O12 540.2036 6.3722 15 HMDB38923 93536 (541.2258, 36014.96)(542.229, 9919.74)(543.2307, 5888.71) 82.99 Chymostatin Chymostatin [ C31 H41 N7 O6, tgt=, overall=42.62, db=42.62, CAS ID=9076-44-2, KEGG ID=C11308, METLIN ID=68979 ] 9076-44-2 Chymostatin C31 H41 N7 O6 607.3164 16.991 10 C11308 68979 (608.3232, 60333.19)(609.3291, 23816.22)(646.2807, 28955.76) 42.62 Cholest-5-ene Cholest-5-ene [ C27 H46, tgt=, overall=72.40, db=72.40, Lipid ID=LMST01010243, CAS ID=570-74-1, KEGG ID=C05416, METLIN ID=57681 ] 570-74-1 Cholest-5-ene C27 H46 387.3857 15.524 10 C05416 LMST01010243 57681 (388.3919, 24062.25)(389.3961, 7992.99) 72.4 Chlorprothixene Chlorprothixene [ C18 H18 Cl N S, tgt=, overall=70.61, db=70.61, CAS ID=113-59-7, KEGG ID=C07953, METLIN ID=44107 ] 113-59-7 Chlorprothixene C18 H18 Cl N S 332.1119 5.7496157 13 C07953 44107 (333.1183, 31066.4)(334.1218, 6805.97)(335.1181, 5290.19) 70.61 Chlorpropamide Chlorpropamide [ C10 H13 Cl N2 O3 S, tgt=, overall=59.79, db=59.79, CAS ID=94-20-2, KEGG ID=C06907, METLIN ID=1741 ] 94-20-2 Chlorpropamide C10 H13 Cl N2 O3 S 276.0348 6.547154 13 C06907 1741 (277.041, 49203.12)(278.0473, 6404.49)(279.0358, 5053.89) 59.79 Chlorpromazine sulfone Chlorpromazine sulfone [ C17 H19 Cl N2 O2 S, tgt=, overall=52.94, db=52.94, CAS ID=4337-86-4, METLIN ID=523 ] 4337-86-4 Chlorpromazine sulfone C17 H19 Cl N2 O2 S 350.0861 1.2467058 17 523 (373.0789, 64220.67)(374.0722, 16375.52)(351.0905, 430489.0)(352.092, 78267.5)(353.0887, 27912.88) 52.94 Cer(t20:0/20:0) Esi+20.136732 Cer(t20:0/20:0) [ C40 H81 N O4, tgt=, overall=85.74, db=85.74, Lipid ID=LMSP02030011, METLIN ID=103025 ] Cer(t20:0/20:0) Esi+20.136732 C40 H81 N O4 661.602 20.136732 26 LMSP02030011 103025 (662.606, 5343.3)(663.6087, 2629.22)(664.6159, 1071.25) 85.74 Cer(t20:0/20:0) Cer(t20:0/20:0) [ C40 H81 N O4, tgt=, overall=42.88, db=42.88, Lipid ID=LMSP02030011, METLIN ID=103025 ] Cer(t20:0/20:0) C40 H81 N O4 661.5921 23.778 10 LMSP02030011 103025 (662.6016, 8773.06)(663.6051, 5137.15) 42.88 Cer(d20:0/20:0) 20.95133 Cer(d20:0/20:0) [ C40 H81 N O3, tgt=, overall=68.49, db=68.49, Lipid ID=LMSP02020025, METLIN ID=103004 ] Cer(d20:0/20:0) 20.95133 C40 H81 N O3 623.6186 20.95133 15 LMSP02020025 103004 (646.6107, 5289.0)(647.614, 2599.47)(624.6259, 4173.07)(625.6271, 2192.62)(626.6365, 1041.96) 68.49 Cer(d20:0/20:0) Cer(d20:0/20:0) [ C40 H81 N O3, tgt=, overall=68.49, db=68.49, Lipid ID=LMSP02020025, METLIN ID=103004 ] Cer(d20:0/20:0) C40 H81 N O3 623.6187 20.947845 13 LMSP02020025 103004 (646.6107, 5289.0)(647.614, 2599.47)(624.6259, 5170.9)(625.6291, 1978.15) 68.49 Cer(d18:1/24:1(15Z)) Esi+23.791 Cer(d18:1/24:1(15Z)) [ C42 H81 N O3, tgt=, overall=60.20, db=60.20, Lipid ID=LMSP02010009, METLIN ID=83709, HMP ID=HMDB04953 ] Cer(d18:1/24:1(15Z)) Esi+23.791 C42 H81 N O3 669.6049 23.791 10 HMDB04953 LMSP02010009 83709 (670.6111, 8476.96)(671.611, 4455.87)(1340.1897, 468.18) 60.2 Cer(d18:1/24:1(15Z)) Cer(d18:1/24:1(15Z)) [ C42 H81 N O3, tgt=, overall=85.80, db=85.80, Lipid ID=LMSP02010009, METLIN ID=83709, HMP ID=HMDB04953 ] Cer(d18:1/24:1(15Z)) C42 H81 N O3 647.6207 20.950615 13 HMDB04953 LMSP02010009 83709 (670.6101, 16164.78)(671.6134, 8022.55)(672.6147, 3411.73)(648.6275, 5824.2)(649.6304, 2975.38)(650.6334, 818.32) 85.8 Cer(d16:2(4E,6E)/20:1(11Z)) Cer(d16:2(4E,6E)/20:1(11Z)) [ C36 H67 N O3, tgt=, overall=39.45, db=39.45, Lipid ID=LMSP02010064, METLIN ID=102967 ] Cer(d16:2(4E,6E)/20:1(11Z)) C36 H67 N O3 583.4886 23.737 10 LMSP02010064 102967 (584.4981, 5520.35)(585.4971, 2400.89) 39.45 Cer(d16:1(4E)/24:0(2OH)) Cer(d16:1(4E)/24:0(2OH)) [ C40 H79 N O4, tgt=, overall=67.14, db=67.14, Lipid ID=LMSP02010086, METLIN ID=102989 ] Cer(d16:1(4E)/24:0(2OH)) C40 H79 N O4 637.6 19.770998 10 LMSP02010086 102989 (638.6089, 7836.53)(639.609, 3152.42) 67.14 Cer(d14:2(4E,6E)/18:0) Cer(d14:2(4E,6E)/18:0) [ C32 H61 N O3, tgt=, overall=66.14, db=66.14, Lipid ID=LMSP02010052, METLIN ID=102955 ] Cer(d14:2(4E,6E)/18:0) C32 H61 N O3 507.4678 11.811999 10 LMSP02010052 102955 (508.4745, 193380.05)(509.4761, 32548.1)(510.478, 4275.85) 66.14 Cer(d14:1(4E)/18:1(9Z)(2OH)) Cer(d14:1(4E)/18:1(9Z)(2OH)) [ C32 H61 N O4, tgt=, overall=82.52, db=82.52, Lipid ID=LMSP02010094, METLIN ID=102997 ] Cer(d14:1(4E)/18:1(9Z)(2OH)) C32 H61 N O4 523.4551 22.862307 36 LMSP02010094 102997 (524.4652, 11352.63)(525.4687, 4881.69)(526.4682, 872.09) 82.52 Cefazolin Cefazolin [ C14 H14 N8 O4 S3, tgt=, overall=62.36, db=62.36, CAS ID=25953-19-9, KEGG ID=C06880, METLIN ID=535 ] 25953-19-9 Cefazolin C14 H14 N8 O4 S3 454.0241 5.896857 14 C06880 535 (455.0334, 15826.43)(456.0386, 3975.04)(457.0338, 1839.42) 62.36 Carumonam Esi+23.759 Carumonam [ C12 H14 N6 O10 S2, tgt=, overall=40.67, db=40.67, CAS ID=86832-68-0, KEGG ID=C13016, METLIN ID=69523 ] 86832-68-0 Carumonam Esi+23.759 C12 H14 N6 O10 S2 466.017 23.759 10 C13016 69523 (467.0249, 7205.81)(468.0292, 1677.47) 40.67 Carnitine Carnitine [ C7 H16 N O3, tgt=, overall=85.46, db=85.46, CAS ID=406-76-8, KEGG ID=C00487, METLIN ID=63461 ] 406-76-8 Carnitine C7 H16 N O3 161.1025 0.8561819 33 C00487 63461 (184.0609, 71561.55)(162.1112, 1602620.8)(163.1175, 80049.52)(164.1173, 11768.64) 85.46 Carisoprodol Carisoprodol [ C12 H24 N2 O4, tgt=, overall=95.22, db=95.22, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ] 78-44-4 Carisoprodol C12 H24 N2 O4 260.1751 0.808647 17 C07927 3947 (283.1633, 135642.89)(284.165, 22317.87)(285.1648, 3372.7)(262.1744, 36593.33)(299.1349, 23769.79)(300.1348, 1852.93) 95.22 Carbomycin Carbomycin [ C42 H67 N O16, tgt=, overall=76.05, db=76.05, CAS ID=4564-87-8, METLIN ID=85097 ] 4564-87-8 Carbomycin C42 H67 N O16 841.4463 8.161478 23 85097 (440.7089, 46936.45)(441.2059, 25682.22)(441.7129, 10848.39)(421.7349, 27253.69)(422.2303, 11795.58)(422.7387, 5959.4)(842.4649, 16932.08)(843.4697, 8654.41)(844.464, 10638.79) 76.05 Carbadox Carbadox [ C11 H10 N4 O4, tgt=, overall=61.04, db=61.04, CAS ID=6804-07-5, METLIN ID=44098 ] 7/5/6804 Carbadox C11 H10 N4 O4 284.0505 5.9281535 13 44098 (285.0577, 42446.3)(286.0604, 8227.54)(287.0686, 9514.01) 61.04 Cannabidiol dimethyl ether Cannabidiol dimethyl ether [ C23 H34 O2, tgt=, overall=96.45, db=96.45, CAS ID=1242-67-7, METLIN ID=44843 ] 1242-67-7 Cannabidiol dimethyl ether C23 H34 O2 342.2548 19.838875 25 44843 (343.2628, 32142.59)(344.2663, 8498.1)(345.2659, 1739.0) 96.45 Canescein Canescein [ C29 H42 O11, tgt=, overall=27.68, db=27.68, CAS ID=22333-73-9, METLIN ID=86179, HMP ID=HMDB29313 ] 22333-73-9 Canescein C29 H42 O11 566.2732 8.567666 15 HMDB29313 86179 (567.2798, 18969.92)(568.28, 7262.73)(569.2629, 5168.08) 27.68 CGS 7181 CGS 7181 [ C20 H17 F3 N2 O4, tgt=, overall=81.65, db=81.65, KEGG ID=C13836, METLIN ID=69725 ] CGS 7181 C20 H17 F3 N2 O4 406.1138 4.786 10 C13836 69725 (429.1039, 7796.43)(407.1204, 26598.78)(408.124, 6496.99) 81.65 CGP72383 Esi+16.059002 CGP72383 [ C29 H33 N7 O2, tgt=, overall=61.37, db=61.37, CAS ID=, METLIN ID=85289, HMP ID=HMDB13865 ] CGP72383 Esi+16.059002 C29 H33 N7 O2 545.318 16.059002 10 HMDB13865 85289 (273.6675, 12781.64)(274.1684, 5312.65) 61.37 CGP72383 CGP72383 [ C29 H33 N7 O2, tgt=, overall=72.20, db=72.20, CAS ID=, METLIN ID=85289, HMP ID=HMDB13865 ] CGP72383 C29 H33 N7 O2 545.3151 15.432001 10 HMDB13865 85289 (273.668, 15865.45)(274.1722, 4991.42) 72.2 C18-OH Sulfatide C18-OH Sulfatide [ C42 H81 N O12 S, tgt=, overall=54.99, db=54.99, Lipid ID=LMSP06020004, METLIN ID=41625 ] C18-OH Sulfatide C42 H81 N O12 S 823.55 23.761 10 LMSP06020004 41625 (847.5489, 24891.45)(1670.126, 1282.49)(1671.0985, 700.91)(824.5557, 103474.14)(825.5623, 52202.98) 54.99 Buformin Buformin [ C6 H15 N5, tgt=, overall=83.45, db=83.45, CAS ID=692-13-7, KEGG ID=C07674, METLIN ID=66714 ] 692-13-7 Buformin C6 H15 N5 157.1347 10.890104 29 C07674 66714 (180.1198, 6203.46)(158.1411, 116926.38)(159.1437, 14540.94)(160.1511, 2799.6)(354.2292, 840.33)(315.277, 12259.08) 83.45 Bryotoxin A Esi+14.615999 Bryotoxin A [ C32 H42 O12, tgt=, overall=71.50, db=71.50, CAS ID=101329-50-4, KEGG ID=C08853, METLIN ID=67227 ] 101329-50-4 Bryotoxin A Esi+14.615999 C32 H42 O12 618.2661 14.615999 10 C08853 67227 (619.2723, 122993.84)(620.2734, 43456.28)(621.2779, 20825.19) 71.5 Brucine Brucine [ C23 H26 N2 O4, tgt=, overall=76.81, db=76.81, CAS ID=4845-99-2, KEGG ID=C09084, METLIN ID=43921 ] 4845-99-2 Brucine C23 H26 N2 O4 394.1839 19.132998 10 C09084 43921 (395.195, 20130.54)(396.1999, 5334.66) 76.81 Bromoenol lactone Bromoenol lactone [ C16 H13 Br O2, tgt=, overall=45.11, db=45.11, CAS ID=88070-98-8, METLIN ID=63068 ] 88070-98-8 Bromoenol lactone C16 H13 Br O2 316.012 10.934855 14 63068 (159.0128, 1198.06)(317.0189, 6395.28)(318.0233, 1666.89)(319.0226, 909.78) 45.11 Bromocriptine Bromocriptine [ C32 H40 Br N5 O5, tgt=, overall=49.97, db=49.97, CAS ID=25614-03-3, KEGG ID=C06856, METLIN ID=1380 ] 25614-03-3 Bromocriptine C32 H40 Br N5 O5 675.2087 13.522001 10 C06856 1380 (676.215, 101638.62)(677.218, 39082.41)(678.2113, 19020.56) 49.97 Bromfenac Bromfenac [ C15 H12 Br N O3, tgt=, overall=52.63, db=52.63, CAS ID=91714-94-2, METLIN ID=85450, HMP ID=HMDB15098 ] 91714-94-2 Bromfenac C15 H12 Br N O3 332.9977 2.9799998 10 HMDB15098 85450 (688.9714, 5651.56)(334.0048, 102593.02)(335.0075, 16474.24)(336.0097, 4048.05)(667.002, 2489.44) 52.63 Borrerine Borrerine [ C16 H20 N2, tgt=, overall=61.65, db=61.65, CAS ID=51076-19-8, KEGG ID=C09054, METLIN ID=67388 ] 51076-19-8 Borrerine C16 H20 N2 257.1879 8.899001 10 C09054 67388 (258.1952, 69483.91)(259.1975, 5910.94) 61.65 Bluensomycin Bluensomycin [ C21 H39 N5 O14, tgt=, overall=89.59, db=89.59, CAS ID=11011-72-6, KEGG ID=C17573, METLIN ID=71784 ] 11011-72-6 Bluensomycin C21 H39 N5 O14 607.2279 13.261 10 C17573 71784 (608.2395, 423690.12)(609.2425, 139196.36)(610.2464, 33657.41) 89.59 Bisosthenon B Bisosthenon B [ C28 H24 O8, tgt=, overall=80.68, db=80.68, CAS ID=, METLIN ID=87952, HMP ID=HMDB31829 ] Bisosthenon B C28 H24 O8 488.1414 7.244499 20 HMDB31829 87952 (489.1512, 11580.9)(490.1616, 3786.94)(491.1605, 1129.84) 80.68 Bisbynin Bisbynin [ C15 H22 O5, tgt=, overall=63.69, db=63.69, CAS ID=163365-14-8, METLIN ID=95733, HMP ID=HMDB41324 ] 163365-14-8 Bisbynin C15 H22 O5 282.1532 6.7915454 22 HMDB41324 95733 (283.1563, 738592.25)(284.1627, 76594.38)(285.1639, 12197.02) 63.69 Biliverdin IX Biliverdin IX [ C33 H34 N4 O6, tgt=, overall=46.98, db=46.98, CAS ID=114-25-0, KEGG ID=C00500, METLIN ID=6608, HMP ID=HMDB02309 ] 114-25-0 Biliverdin IX C33 H34 N4 O6 582.2466 20.436003 10 HMDB02309 C00500 6608 (605.2355, 12423.92)(606.2403, 5408.78)(583.2545, 18462.19) 46.98 Betavulgaroside VI Betavulgaroside VI [ C47 H72 O21, tgt=, overall=52.42, db=52.42, CAS ID=178535-50-7, METLIN ID=89261, HMP ID=HMDB33426 ] 178535-50-7 Betavulgaroside VI C47 H72 O21 1016.4227 8.476999 10 HMDB33426 89261 (509.218, 18856.59)(509.7264, 10634.13)(510.2208, 6901.2) 52.42 Berberrubine Berberrubine [ C19 H16 N O4, tgt=, overall=62.39, db=62.39, CAS ID=17388-19-1, METLIN ID=86846, HMP ID=HMDB30266 ] 17388-19-1 Berberrubine C19 H16 N O4 339.1339 5.299647 17 HMDB30266 86846 (340.144, 19755.22)(341.1452, 5225.65)(342.1413, 3175.14) 62.39 Benzthiazide Benzthiazide [ C15 H14 Cl N3 O4 S3, tgt=, overall=85.34, db=85.34, CAS ID=91-33-8, KEGG ID=C07759, METLIN ID=44201 ] 91-33-8 Benzthiazide C15 H14 Cl N3 O4 S3 448.0041 12.513693 13 C07759 44201 (449.0165, 155182.62)(450.0196, 36191.67)(451.0133, 107405.2)(452.0164, 25336.98)(453.0119, 20735.57)(454.0142, 4604.04)(455.0171, 1287.99) 85.34 Benzoylagmatine Benzoylagmatine [ C12 H18 N4 O, tgt=, overall=74.63, db=74.63, KEGG ID=C02253, METLIN ID=65739 ] Benzoylagmatine C12 H18 N4 O 251.1727 5.0060716 14 C02253 65739 (252.1824, 23697.93)(253.1875, 4383.69) 74.63 Benzethonium Benzethonium [ C27 H42 N O2, tgt=, overall=80.99, db=80.99, CAS ID=121-54-0, METLIN ID=43587 ] 121-54-0 Benzethonium C27 H42 N O2 434.3034 21.056402 20 43587 (435.3108, 5648.91)(436.318, 2005.52)(437.3178, 633.22) 80.99 Benzaldehyde Benzaldehyde [ C7 H6 O, tgt=, overall=59.59, db=59.59, CAS ID=100-52-7, KEGG ID=C00261, METLIN ID=58358, HMP ID=HMDB06115 ] 100-52-7 Benzaldehyde C7 H6 O 106.0407 1.7770002 10 HMDB06115 C00261 58358 (107.0476, 251010.14)(108.0492, 29599.81)(251.0469, 21222.91) 59.59 Benomyl Benomyl [ C14 H18 N4 O3, tgt=, overall=55.13, db=55.13, CAS ID=17804-35-2, KEGG ID=C10896, METLIN ID=68666 ] 17804-35-2 Benomyl C14 H18 N4 O3 290.1408 1.3310001 10 C10896 68666 (168.0588, 33267.42)(168.5508, 259.73)(146.0786, 6784.94)(146.5848, 430.02) 55.13 BW 246C BW 246C [ C19 H32 N2 O5, tgt=, overall=49.91, db=49.91, CAS ID=65705-83-1, METLIN ID=45417 ] 65705-83-1 BW 246C C19 H32 N2 O5 368.2323 16.054998 10 45417 (391.2221, 16473.76)(392.2264, 5736.22)(369.2399, 43299.37)(370.2442, 20204.55) 49.91 Azoxy-1-procarbazine Azoxy-1-procarbazine [ C12 H17 N3 O2, tgt=, overall=63.35, db=63.35, CAS ID=66944-55-6, METLIN ID=2108 ] 66944-55-6 Azoxy-1-procarbazine C12 H17 N3 O2 235.1331 9.804001 10 2108 (236.1421, 51064.25)(237.1386, 11742.08)(238.1377, 2093.65) 63.35 Azafenidin Azafenidin [ C15 H13 Cl2 N3 O2, tgt=, overall=48.95, db=48.95, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ] 68049-83-2 Azafenidin C15 H13 Cl2 N3 O2 337.0401 0.7743749 16 C10895 68665 (360.0226, 6753.66)(338.0469, 35258.28)(339.0469, 6637.43)(340.0492, 11272.93) 48.95 Avadharidine Avadharidine [ C36 H51 N3 O10, tgt=, overall=62.18, db=62.18, CAS ID=509-16-0, KEGG ID=C08661, METLIN ID=67096 ] 509-16-0 Avadharidine C36 H51 N3 O10 707.3277 8.535591 22 C08661 67096 (708.342, 34330.49)(709.3434, 12854.05)(710.3604, 5521.39)(711.3468, 1318.18) 62.18 Austalide L Austalide L [ C25 H32 O6, tgt=, overall=93.62, db=93.62, CAS ID=87833-52-1, METLIN ID=86764, HMP ID=HMDB30158 ] 87833-52-1 Austalide L C25 H32 O6 445.2455 6.6637707 26 HMDB30158 86764 (446.2528, 126827.78)(447.256, 30355.36)(448.2571, 6987.74)(449.257, 1201.85) 93.62 Atractylodin Atractylodin [ C13 H10 O, tgt=, overall=77.66, db=77.66, CAS ID=55290-63-6, KEGG ID=C16918, METLIN ID=71431 ] 55290-63-6 Atractylodin C13 H10 O 182.0727 3.9553854 26 C16918 71431 (183.081, 36978.67)(184.0799, 8268.25)(185.0884, 602.48) 77.66 Aspartyl-Asparagine Aspartyl-Asparagine [ C8 H13 N3 O6, tgt=, overall=60.08, db=60.08, CAS ID=, METLIN ID=85663, HMP ID=HMDB28748 ] Aspartyl-Asparagine C8 H13 N3 O6 247.079 4.194 10 HMDB28748 85663 (270.0685, 20382.27)(271.0742, 4090.59)(248.0871, 11827.06) 60.08 Asp Met Met Asp Met Met [ C14 H25 N3 O6 S2, tgt=, overall=88.19, db=88.19, METLIN ID=22799 ] Asp Met Met C14 H25 N3 O6 S2 417.0951 5.983751 12 22799 (418.1077, 19297.78)(419.1133, 4025.84)(420.1053, 1674.82) 88.19 Asp Asn Gln Asp Asn Gln [ C13 H21 N5 O8, tgt=, overall=95.89, db=95.89, METLIN ID=17457 ] Asp Asn Gln C13 H21 N5 O8 392.1646 5.588615 13 17457 (393.172, 377660.88)(394.1753, 73866.66)(395.1788, 15704.99) 95.89 Asn Tyr Arg Asn Tyr Arg [ C19 H29 N7 O6, tgt=, overall=49.06, db=49.06, METLIN ID=15846 ] Asn Tyr Arg C19 H29 N7 O6 473.1992 1.2250001 10 15846 (474.2106, 11103.18)(475.2054, 5716.84) 49.06 Asn Gln Glu Asn Gln Glu [ C14 H23 N5 O8, tgt=, overall=88.55, db=88.55, METLIN ID=23002 ] Asn Gln Glu C14 H23 N5 O8 406.1788 6.3982363 21 23002 (407.1896, 133628.53)(408.1934, 26946.99)(409.1947, 10161.31) 88.55 Artonol E Artonol E [ C26 H24 O7, tgt=, overall=23.03, db=23.03, Lipid ID=LMPK12111530, METLIN ID=49952 ] Artonol E C26 H24 O7 448.1483 1.1706923 13 LMPK12111530 49952 (225.0853, 17356.79)(449.1497, 12068.85)(450.1536, 4437.17)(451.1502, 1449.96) 23.03 Artonol B Artonol B [ C24 H20 O7, tgt=, overall=90.80, db=90.80, CAS ID=186824-58-8, METLIN ID=87011, HMP ID=HMDB30488 ] 186824-58-8 Artonol B C24 H20 O7 437.149 12.912001 10 HMDB30488 87011 (438.1552, 242267.78)(439.1592, 48581.07)(440.1594, 11431.86) 90.8 Armillarivin Armillarivin [ C23 H28 O5, tgt=, overall=66.96, db=66.96, CAS ID=135247-97-1, METLIN ID=93530, HMP ID=HMDB38917 ] 135247-97-1 Armillarivin C23 H28 O5 401.224 6.400653 23 HMDB38917 93530 (402.2307, 126869.49)(403.2332, 21839.0)(404.237, 4943.16) 66.96 Argyrolobine Argyrolobine [ C15 H22 N2 O2, tgt=, overall=93.89, db=93.89, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine C15 H22 N2 O2 262.1672 13.423998 10 C10754 68551 (132.0882, 11718.33)(263.1754, 519057.3)(264.1782, 117164.13)(265.1803, 16030.79) 93.89 Arginyl-Alanine Arginyl-Alanine [ C9 H19 N5 O3, tgt=, overall=84.24, db=84.24, CAS ID=, METLIN ID=85617, HMP ID=HMDB28702 ] Arginyl-Alanine C9 H19 N5 O3 245.1501 0.657 10 HMDB28702 85617 (268.1375, 49830.28)(269.139, 6359.78)(246.1572, 30865.23) 84.24 Arg His Trp Arg His Trp [ C23 H31 N9 O4, tgt=, overall=73.21, db=73.21, METLIN ID=20604 ] Arg His Trp C23 H31 N9 O4 497.2505 14.574 10 20604 (498.257, 51084.03)(499.264, 14238.78) 73.21 Arabinosylhypoxanthine Arabinosylhypoxanthine [ C10 H12 N4 O5, tgt=, overall=60.51, db=60.51, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine C10 H12 N4 O5 268.0831 1.247 10 HMDB03040 3022 (291.0735, 19012.59)(291.9629, 60079.01)(269.1015, 56256.32)(270.0822, 12317.74)(575.0373, 2418.38)(576.052, 857.3)(307.0454, 105903.86)(308.0474, 17354.7) 60.51 Apigenin 7-[p-coumaroyl-(-2)-[glucuronyl-(1-3)]-glucuronyl-(1-2)-glucuronide] Apigenin 7-[p-coumaroyl-(-2)-[glucuronyl-(1-3)]-glucuronyl-(1-2)-glucuronide] [ C42 H40 O25, tgt=, overall=62.31, db=62.31, CAS ID=, METLIN ID=93021, HMP ID=HMDB38297 ] Apigenin 7-[p-coumaroyl-(-2)-[glucuronyl-(1-3)]-glucuronyl-(1-2)-glucuronide] C42 H40 O25 944.1926 24.039032 36 HMDB38297 93021 (945.1982, 9328.74)(946.1982, 8636.32)(947.1977, 8737.73)(948.1974, 5318.03)(949.1948, 3026.92)(950.1968, 1396.46)(951.188, 893.3) 62.31 Antirrhinoside Antirrhinoside [ C15 H22 O10, tgt=, overall=74.85, db=74.85, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ] 20770-65-4 Antirrhinoside C15 H22 O10 362.1193 5.30675 12 C09768 67927 (385.1082, 4746.97)(386.1127, 1523.8)(363.1273, 40243.27)(364.1296, 7826.2) 74.85 Angustine Angustine [ C20 H15 N3 O, tgt=, overall=90.95, db=90.95, CAS ID=40041-96-1, KEGG ID=C09032, METLIN ID=67367 ] 40041-96-1 Angustine C20 H15 N3 O 335.0997 4.4722795 25 C09032 67367 (336.1107, 73508.87)(337.1124, 13789.66)(338.1172, 4055.81) 90.95 Anastatin B Anastatin B [ C21 H14 O7, tgt=, overall=66.62, db=66.62, Lipid ID=LMPK12140274, METLIN ID=52758 ] Anastatin B C21 H14 O7 378.074 1.2742499 12 LMPK12140274 52758 (379.0828, 114297.98)(380.0823, 33659.78) 66.62 Anandamide (18:3, n-6) Anandamide (18:3, n-6) [ C20 H35 N O2, tgt=, overall=96.62, db=96.62, Lipid ID=LMFA08040003, METLIN ID=36739 ] Anandamide (18:3, n-6) C20 H35 N O2 321.2673 4.992 10 LMFA08040003 36739 (322.2749, 50475.56)(323.2778, 10385.4)(324.2803, 1918.06) 96.62 Allyl thiohexanoate Allyl thiohexanoate [ C9 H16 O S, tgt=, overall=64.92, db=64.92, CAS ID=156420-69-8, METLIN ID=94039, HMP ID=HMDB39467 ] 156420-69-8 Allyl thiohexanoate C9 H16 O S 172.0923 8.362 10 HMDB39467 94039 (195.0819, 15192.53)(196.0864, 2669.34)(173.0986, 13546.14) 64.92 Alloxan Alloxan [ C4 H2 N2 O4, tgt=, overall=72.78, db=72.78, CAS ID=50-71-5, KEGG ID=C07599, METLIN ID=252, HMP ID=HMDB02818 ] 50-71-5 Alloxan C4 H2 N2 O4 163.9829 1.5016365 11 HMDB02818 C07599 252 (164.9901, 199073.86)(165.9953, 10953.81)(166.9909, 16486.63) 72.78 Aliskiren Aliskiren [ C30 H53 N3 O6, tgt=, overall=93.48, db=93.48, CAS ID=173334-57-1, METLIN ID=85483, HMP ID=HMDB15387 ] 173334-57-1 Aliskiren C30 H53 N3 O6 551.3943 14.351 10 HMDB15387 85483 (574.3843, 174706.22)(575.3877, 60258.34)(576.3874, 14558.61)(552.4025, 137189.58)(553.4054, 48333.56)(554.4068, 10104.29) 93.48 Alcoifosfamide Alcoifosfamide [ C7 H17 Cl2 N2 O3 P, tgt=, overall=33.17, db=33.17, KEGG ID=C16558, METLIN ID=71240 ] Alcoifosfamide C7 H17 Cl2 N2 O3 P 300.0233 3.2739997 10 C16558 71240 (301.0269, 20848.59)(302.032, 5416.43) 33.17 Albendazole (IV) 1H-Benzimidazol-2-amine Albendazole (IV) 1H-Benzimidazol-2-amine [ C10 H13 N3 O2 S, tgt=, overall=88.27, db=88.27, CAS ID=80983-34-2, KEGG ID=C16627, METLIN ID=797 ] 80983-34-2 Albendazole (IV) 1H-Benzimidazol-2-amine C10 H13 N3 O2 S 239.0716 6.6290007 10 C16627 797 (240.0791, 162167.77)(241.082, 28703.82)(242.0752, 12292.84) 88.27 Ala-Gly-OH Ala-Gly-OH [ C10 H10 N2 O6, tgt=, overall=67.59, db=67.59, METLIN ID=65061 ] Ala-Gly-OH C10 H10 N2 O6 276.0347 6.533 10 65061 (277.041, 49203.12)(278.0473, 6404.49) 67.59 Ala Val Ala Ala Val Ala [ C11 H21 N3 O4, tgt=, overall=83.03, db=83.03, METLIN ID=15917 ] Ala Val Ala C11 H21 N3 O4 259.1523 5.8030005 10 15917 (260.1607, 387920.12)(261.1632, 65619.06) 83.03 Ala Thr Lys Ala Thr Lys [ C13 H26 N4 O5, tgt=, overall=88.47, db=88.47, METLIN ID=20068 ] Ala Thr Lys C13 H26 N4 O5 318.1864 11.3145 10 20068 (319.1968, 36736.73)(320.2016, 7347.27)(321.1994, 1989.84) 88.47 Ala Phe Ala Ala Phe Ala [ C15 H21 N3 O4, tgt=, overall=51.52, db=51.52, METLIN ID=21897 ] Ala Phe Ala C15 H21 N3 O4 307.1499 0.8649999 10 21897 (330.1422, 27489.8)(331.1425, 10602.94)(308.1562, 14015.68) 51.52 Ala Arg Pro Ala Arg Pro [ C14 H26 N6 O4, tgt=, overall=86.12, db=86.12, METLIN ID=15731 ] Ala Arg Pro C14 H26 N6 O4 342.1998 10.820077 13 15731 (343.2084, 272673.56)(344.2109, 62117.03)(345.208, 17523.38) 86.12 Ala Ala Pro Esi+5.326 Ala Ala Pro [ C11 H19 N3 O4, tgt=, overall=74.79, db=74.79, METLIN ID=18414 ] Ala Ala Pro Esi+5.326 C11 H19 N3 O4 257.1369 5.326 10 18414 (280.1254, 19801.78)(258.1441, 36941.0)(259.1476, 7399.67) 74.79 Ala Ala Pro Ala Ala Pro [ C11 H19 N3 O4, tgt=, overall=68.87, db=68.87, METLIN ID=18414 ] Ala Ala Pro C11 H19 N3 O4 257.1368 5.0528755 24 18414 (280.1283, 33025.67)(281.1299, 7128.98)(258.1436, 35231.46)(259.1479, 7308.64)(553.2437, 6082.25)(554.2464, 2391.61) 68.87 Actinamine Actinamine [ C8 H18 N2 O4, tgt=, overall=67.31, db=67.31, KEGG ID=C17575, METLIN ID=71786 ] Actinamine C8 H18 N2 O4 206.1242 0.80700004 10 C17575 71786 (104.0705, 167043.33)(104.5658, 1210.5)(207.1306, 49086.65)(208.1477, 434.42)(245.0714, 32775.65)(413.2387, 1733.92) 67.31 Acetoxyacetone Acetoxyacetone [ C5 H8 O3, tgt=, overall=74.92, db=74.92, CAS ID=592-20-1, METLIN ID=89954, HMP ID=HMDB34466 ] 592-20-1 Acetoxyacetone C5 H8 O3 116.0471 1.1085002 24 HMDB34466 89954 (117.056, 554310.75)(118.0587, 42128.98) 74.92 AMCC AMCC [ C7 H12 N2 O4 S, tgt=, overall=57.36, db=57.36, CAS ID=103974-29-4, KEGG ID=C11490, METLIN ID=69065 ] 103974-29-4 AMCC C7 H12 N2 O4 S 220.0506 6.894 10 C11490 69065 (243.0382, 14466.03)(244.0382, 4888.81)(221.0589, 41756.17)(222.0572, 6892.03) 57.36 AL 8810 ethyl amide AL 8810 ethyl amide [ C26 H36 F N O3, tgt=, overall=95.35, db=95.35, METLIN ID=45268 ] AL 8810 ethyl amide C26 H36 F N O3 429.2658 10.104001 10 45268 (452.2518, 6203.27)(453.2542, 2411.03)(430.2754, 62065.82)(431.2769, 18331.57)(432.279, 1625.8) 95.35 AG-99 AG-99 [ C10 H8 N2 O3, tgt=, overall=77.57, db=77.57, CAS ID=122520-85-8, METLIN ID=45248 ] 122520-85-8 AG-99 C10 H8 N2 O3 204.0528 8.209 10 45248 (205.0599, 44819.78)(206.0611, 5483.53) 77.57 A2E A2E [ C42 H58 N O, tgt=, overall=43.47, db=43.47, METLIN ID=64955 ] A2E C42 H58 N O 609.4832 20.572845 13 64955 (610.4891, 5302.02)(611.4898, 2434.95)(612.5018, 1753.28) 43.47 A 80987 A 80987 [ C37 H43 N5 O6, tgt=, overall=88.10, db=88.10, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 C37 H43 N5 O6 675.3025 7.399001 10 C15661 71004 (676.3101, 35408.95)(677.3119, 12914.07)(678.3132, 4710.25) 88.1 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, tgt=, overall=71.20, db=71.20, Lipid ID=LMFA02000011, METLIN ID=74943 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid C18 H34 O5 347.2692 10.972059 17 LMFA02000011 74943 (348.2764, 68840.34)(349.2779, 16372.39) 71.2 9R,10S-Epoxy-6Z-heneicosene 9R,10S-Epoxy-6Z-heneicosene [ C21 H40 O, tgt=, overall=69.90, db=69.90, Lipid ID=LMFA12000315, METLIN ID=98305 ] 9R,10S-Epoxy-6Z-heneicosene C21 H40 O 325.3303 13.176001 10 LMFA12000315 98305 (326.3438, 1259441.9)(327.3494, 213942.9)(328.3528, 26874.78)(329.3592, 3067.07) 69.9 9H-Carbazole-3-carboxaldehyde 9H-Carbazole-3-carboxaldehyde [ C13 H9 N O, tgt=, overall=92.41, db=92.41, CAS ID=51761-07-0, METLIN ID=86461, HMP ID=HMDB29743 ] 51761-07-0 9H-Carbazole-3-carboxaldehyde C13 H9 N O 195.0679 6.4813337 15 HMDB29743 86461 (218.0571, 133149.02)(219.0556, 14161.71)(220.0491, 1565.99)(413.1263, 8884.31)(414.1346, 3729.3)(196.075, 301954.03)(197.0788, 34829.86)(198.0735, 5133.79)(234.0308, 18123.57)(235.059, 753.47)(391.1513, 6654.44) 92.41 9-bromo-decanoic acid 9-bromo-decanoic acid [ C10 H19 Br O2, tgt=, overall=51.88, db=51.88, Lipid ID=LMFA01090004, METLIN ID=74822 ] 9-bromo-decanoic acid C10 H19 Br O2 250.0578 0.96384615 13 LMFA01090004 74822 (273.0493, 12669.94)(523.0906, 5711.81)(251.0634, 154574.92)(252.0696, 22164.05)(501.0817, 4597.92) 51.88 9-Pentacosene 9-Pentacosene [ C25 H50, tgt=, overall=99.45, db=99.45, Lipid ID=LMFA11000564, METLIN ID=97954 ] 9-Pentacosene C25 H50 367.4165 16.638 10 LMFA11000564 97954 (368.4249, 289621.6)(369.4284, 79802.53)(370.4297, 11797.32) 99.45 9-Docosene 9-Docosene [ C22 H44, tgt=, overall=96.29, db=96.29, Lipid ID=LMFA11000546, METLIN ID=97937 ] 9-Docosene C22 H44 325.3702 14.735998 10 LMFA11000546 97937 (326.3774, 128409.66)(327.3812, 35895.92)(328.3863, 4791.31) 96.29 9,12,15-Octadecatrien-1-ol 9,12,15-Octadecatrien-1-ol [ C18 H32 O, tgt=, overall=78.53, db=78.53, Lipid ID=LMFA05000216, METLIN ID=46167 ] 9,12,15-Octadecatrien-1-ol C18 H32 O 264.2453 19.388 10 LMFA05000216 46167 (265.2529, 10724.24)(266.2542, 2496.39) 78.53 9,10-Dihydroxyanthracene Esi+7.184999 9,10-Dihydroxyanthracene [ C14 H10 O2, tgt=, overall=66.14, db=66.14, CAS ID=4981-66-2, KEGG ID=C16206, METLIN ID=71148 ] 4981-66-2 9,10-Dihydroxyanthracene Esi+7.184999 C14 H10 O2 210.0686 7.184999 15 C16206 71148 (233.053, 28109.79)(234.1293, 819.01)(211.073, 64744.76)(212.0775, 8859.03) 66.14 9,10-Dihydroxyanthracene 9,10-Dihydroxyanthracene [ C14 H10 O2, tgt=, overall=89.28, db=89.28, CAS ID=4981-66-2, KEGG ID=C16206, METLIN ID=71148 ] 4981-66-2 9,10-Dihydroxyanthracene C14 H10 O2 232.0454 7.9828405 25 C16206 71148 (233.0584, 47868.22)(234.0611, 7078.39)(235.0662, 2374.03) 89.28 8-methyl-hexadecanedioic acid 8-methyl-hexadecanedioic acid [ C17 H32 O4, tgt=, overall=57.71, db=57.71, Lipid ID=LMFA01170027, METLIN ID=74915 ] 8-methyl-hexadecanedioic acid C17 H32 O4 317.2617 9.981001 10 LMFA01170027 74915 (318.2666, 1214808.6)(319.2734, 153907.95)(320.2755, 22216.66) 57.71 8-O-Methyloblongine 8-O-Methyloblongine [ C20 H26 N O3, tgt=, overall=77.67, db=77.67, CAS ID=152230-58-5, METLIN ID=90043, HMP ID=HMDB34579 ] 152230-58-5 8-O-Methyloblongine C20 H26 N O3 350.1695 1.2278184 11 HMDB34579 90043 (351.1805, 60446.1)(352.1847, 16928.02) 77.67 8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone 8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone [ C16 H13 Cl O5, tgt=, overall=24.12, db=24.12, Lipid ID=LMPK12140304, METLIN ID=52788 ] 8-Chloro-5,7,4'-trihydroxy-3-C-methylflavanone C16 H13 Cl O5 320.0477 1.5670002 10 LMPK12140304 52788 (343.0375, 105532.57)(321.0599, 41448.75)(322.0619, 18269.85)(359.0132, 27835.21)(679.0452, 5548.97)(641.0995, 20882.59) 24.12 8-Acetoxy-4'-methoxypinoresinol 4-glucoside 8-Acetoxy-4'-methoxypinoresinol 4-glucoside [ C29 H36 O13, tgt=, overall=83.72, db=83.72, CAS ID=, METLIN ID=89137, HMP ID=HMDB33278 ] 8-Acetoxy-4'-methoxypinoresinol 4-glucoside C29 H36 O13 592.2126 7.0209513 21 HMDB33278 89137 (593.2204, 65365.82)(594.2245, 20704.99)(595.2241, 8014.8) 83.72 7H-Dibenzo[c,g]carbazole 7H-Dibenzo[c,g]carbazole [ C20 H13 N, tgt=, overall=92.38, db=92.38, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ] 194-59-2 7H-Dibenzo[c,g]carbazole C20 H13 N 284.132 7.7766905 26 C19221 72944 (285.1389, 51095.26)(286.1436, 9989.7)(287.1417, 1944.84) 92.38 7-chlorothieno[2,3-c]Pyridine 7-chlorothieno[2,3-c]Pyridine [ C7 H4 Cl N S, tgt=, overall=58.31, db=58.31, CAS ID=28948-58-5, METLIN ID=44988 ] 28948-58-5 7-chlorothieno[2,3-c]Pyridine C7 H4 Cl N S 168.9778 0.772375 16 44988 (169.9829, 932083.0)(170.9872, 27833.06)(376.9319, 29210.73)(377.9301, 2554.11) 58.31 7-Methylthioheptyl glucosinolate 7-Methylthioheptyl glucosinolate [ C15 H29 N O9 S3, tgt=, overall=76.30, db=76.30, KEGG ID=C17252, METLIN ID=71612 ] 7-Methylthioheptyl glucosinolate C15 H29 N O9 S3 485.0764 5.988 13 C17252 71612 (486.0872, 7868.79)(487.0884, 1957.75)(488.0947, 1594.95) 76.3 7-Methylguanosine 7-Methylguanosine [ C11 H16 N5 O5, tgt=, overall=40.09, db=40.09, CAS ID=20244-86-4, METLIN ID=64620, HMP ID=HMDB01107 ] 20244-86-4 7-Methylguanosine C11 H16 N5 O5 297.1059 1.0226924 13 HMDB01107 64620 (320.0968, 13391.59)(298.1148, 41839.52)(299.1003, 9545.27)(336.0731, 31914.49) 40.09 7-Hydroxytrifluoperazine glucuronide 7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, tgt=, overall=88.07, db=88.07, CAS ID=, METLIN ID=2935 ] 7-Hydroxytrifluoperazine glucuronide C27 H32 F3 N3 O7 S 616.2113 4.493214 14 2935 (617.223, 302147.53)(618.2262, 100316.95)(619.229, 21781.21)(620.2274, 3323.62) 88.07 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid [ C12 H10 O5, tgt=, overall=80.24, db=80.24, CAS ID=94356-34-0, METLIN ID=94917, HMP ID=HMDB40408 ] 94356-34-0 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid C12 H10 O5 256.0408 4.9204855 33 HMDB40408 94917 (257.0426, 346233.78)(258.0471, 46098.15)(259.0436, 28913.11) 80.24 7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene Esi+17.972998 7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene [ C17 H28, tgt=, overall=73.38, db=73.38, Lipid ID=LMFA11000124, METLIN ID=97537 ] 7-Ethyl-3,11-dimethyl-1,3Z,6E,10E-tridecatetraene Esi+17.972998 C17 H28 254.1991 17.972998 10 LMFA11000124 97537 (255.2092, 93689.02)(256.2151, 15047.06) 73.38 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone [ C21 H21 Cl O8, tgt=, overall=60.68, db=60.68, CAS ID=, METLIN ID=88599, HMP ID=HMDB32658 ] 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone C21 H21 Cl O8 453.1213 12.875 10 HMDB32658 88599 (454.1272, 400888.6)(455.1257, 181041.08)(456.1276, 48821.55)(457.1294, 7121.44) 60.68 7-Carboxynalidixic acid 7-Carboxynalidixic acid [ C12 H10 N2 O5, tgt=, overall=72.77, db=72.77, CAS ID=1088-16-0, METLIN ID=1412 ] 1088-16-0 7-Carboxynalidixic acid C12 H10 N2 O5 284.0396 10.078001 10 1412 (285.0469, 27742.06)(286.0517, 5267.03) 72.77 6?-Hydroxy-3-oxo-5?-cholan-24-oic Acid 6?-Hydroxy-3-oxo-5?-cholan-24-oic Acid [ C24 H38 O4, tgt=, overall=95.49, db=95.49, METLIN ID=42747 ] 6?-Hydroxy-3-oxo-5?-cholan-24-oic Acid C24 H38 O4 390.2773 20.690332 36 42747 (413.2663, 11666.83)(414.2695, 3851.74)(415.2757, 847.8)(391.2841, 49296.83)(392.2874, 13493.5)(393.2925, 3857.54)(429.2403, 1752.89)(430.3838, 3860.48)(431.3807, 864.08) 95.49 6-Mercaptopurine ribonucleoside 5'-diphosphate Esi+12.513 6-Mercaptopurine ribonucleoside 5'-diphosphate [ C10 H14 N4 O10 P2 S, tgt=, overall=51.57, db=51.57, CAS ID=805-63-0, KEGG ID=C16616, METLIN ID=71264 ] 805-63-0 6-Mercaptopurine ribonucleoside 5'-diphosphate Esi+12.513 C10 H14 N4 O10 P2 S 465.9731 12.513 10 C16616 71264 (466.9822, 551826.4)(467.9834, 142919.67) 51.57 6-Mercaptopurine ribonucleoside 5'-diphosphate 6-Mercaptopurine ribonucleoside 5'-diphosphate [ C10 H14 N4 O10 P2 S, tgt=, overall=64.34, db=64.34, CAS ID=805-63-0, KEGG ID=C16616, METLIN ID=71264 ] 805-63-0 6-Mercaptopurine ribonucleoside 5'-diphosphate C10 H14 N4 O10 P2 S 465.9741 12.668 10 C16616 71264 (466.9799, 344187.0)(467.982, 80588.63) 64.34 6-Hydroxysandoricin 6-Hydroxysandoricin [ C31 H40 O12, tgt=, overall=91.68, db=91.68, CAS ID=133585-56-5, METLIN ID=92413, HMP ID=HMDB37556 ] 133585-56-5 6-Hydroxysandoricin C31 H40 O12 604.2502 7.2981825 11 HMDB37556 92413 (303.1325, 76592.55)(303.634, 22622.35)(304.1346, 6440.92)(304.6391, 1022.58)(605.2702, 600.75) 91.68 6-Hydroxyindole 6-Hydroxyindole [ C8 H7 N O, tgt=, overall=86.74, db=86.74, METLIN ID=96323 ] 6-Hydroxyindole C8 H7 N O 155.0344 0.87683976 25 96323 (156.0424, 518550.8)(157.0456, 44294.56)(311.0827, 4248.86) 86.74 6-HydroxyKetanserin 6-HydroxyKetanserin [ C22 H22 F N3 O4, tgt=, overall=95.74, db=95.74, CAS ID=94840-70-7, METLIN ID=892 ] 94840-70-7 6-HydroxyKetanserin C22 H22 F N3 O4 411.1601 6.1930003 10 892 (434.1493, 137885.33)(435.1531, 30518.46)(436.1561, 5968.4)(412.1704, 30884.35)(413.177, 7589.57)(450.1218, 45669.88)(451.1267, 10514.74) 95.74 6-Hydroxy-1H-indole-3-acetamide 6-Hydroxy-1H-indole-3-acetamide [ C10 H10 N2 O2, tgt=, overall=71.26, db=71.26, CAS ID=192184-73-9, METLIN ID=87466, HMP ID=HMDB31173 ] 192184-73-9 6-Hydroxy-1H-indole-3-acetamide C10 H10 N2 O2 190.076 1.0249999 10 HMDB31173 87466 (191.0812, 3714655.0)(192.0872, 177259.39) 71.26 6-Heptynoic acid 6-Heptynoic acid [ C7 H10 O2, tgt=, overall=73.05, db=73.05, Lipid ID=LMFA01030490, METLIN ID=74147 ] 6-Heptynoic acid C7 H10 O2 148.0512 1.743 10 LMFA01030490 74147 (149.0577, 180924.69)(150.0596, 25176.38) 73.05 6-Deoxy-5-ketofructose 1-phosphate 6-Deoxy-5-ketofructose 1-phosphate [ C6 H11 O8 P, tgt=, overall=53.01, db=53.01, CAS ID=, KEGG ID=C16848, METLIN ID=63568 ] 6-Deoxy-5-ketofructose 1-phosphate C6 H11 O8 P 242.0201 2.927 10 C16848 63568 (265.0084, 243609.31)(243.0287, 413539.78)(244.0309, 63929.16)(280.983, 32355.59)(281.9849, 8471.63) 53.01 6-Benzylaminopurine 6-Benzylaminopurine [ C12 H11 N5, tgt=, overall=91.01, db=91.01, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine C12 H11 N5 242.1254 6.769159 25 C11263 68947 (243.1343, 25480.15)(244.1364, 4568.46)(245.1305, 421.18) 91.01 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol [ C21 H36 N O18 P, tgt=, overall=59.34, db=59.34, KEGG ID=C01288, METLIN ID=62409, HMP ID=HMDB11669 ] 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol C21 H36 N O18 P 643.1469 20.429 10 HMDB11669 C01288 62409 (644.1549, 3712.99)(645.1611, 1402.92) 59.34 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran [ C13 H16 O2, tgt=, overall=86.59, db=86.59, CAS ID=71822-00-9, METLIN ID=87761, HMP ID=HMDB31553 ] 71822-00-9 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran C13 H16 O2 226.0974 10.149499 16 HMDB31553 87761 (227.1048, 23968.87)(228.1077, 3710.88)(229.095, 1101.61) 86.59 6,8,10,12-pentadecatetraenal 6,8,10,12-pentadecatetraenal [ C15 H22 O, tgt=, overall=94.63, db=94.63, Lipid ID=LMFA06000087, METLIN ID=75363 ] 6,8,10,12-pentadecatetraenal C15 H22 O 240.1481 8.751577 26 LMFA06000087 75363 (241.1558, 117405.43)(242.159, 22048.01)(243.1572, 3575.97) 94.63 6,3',4'-Trihydroxy-4-methoxy-7-methylaurone 6,3',4'-Trihydroxy-4-methoxy-7-methylaurone [ C17 H14 O6, tgt=, overall=83.92, db=83.92, Lipid ID=LMPK12130048, METLIN ID=52463 ] 6,3',4'-Trihydroxy-4-methoxy-7-methylaurone C17 H14 O6 336.0633 7.1371984 20 LMPK12130048 52463 (337.0687, 97365.08)(338.0727, 17648.16) 83.92 6'-Methoxypolygoacetophenoside 6'-Methoxypolygoacetophenoside [ C15 H20 O10, tgt=, overall=81.54, db=81.54, CAS ID=241814-63-1, METLIN ID=90760, HMP ID=HMDB35476 ] 241814-63-1 6'-Methoxypolygoacetophenoside C15 H20 O10 360.1062 6.757 10 HMDB35476 90760 (361.1121, 61140.15)(362.1165, 10658.87) 81.54 5a-Dihydrotestosterone sulfate 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, tgt=, overall=91.44, db=91.44, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate C19 H30 O5 S 370.1828 5.5618896 27 LMST05020023 57975 (371.192, 16703.42)(372.1958, 5748.56)(409.1433, 57583.32)(410.1457, 12046.35)(411.143, 7337.21) 91.44 5-Methoxy-DL-tryptophan 5-Methoxy-DL-tryptophan [ C12 H14 N2 O3, tgt=, overall=80.03, db=80.03, CAS ID=28052-84-8, METLIN ID=103475 ] 28052-84-8 5-Methoxy-DL-tryptophan C12 H14 N2 O3 234.1014 12.543 10 103475 (257.0899, 123724.69)(258.093, 23776.54)(235.1116, 48285.32)(236.1153, 9584.82)(273.0647, 51541.71)(274.066, 9567.23) 80.03 5-Hydroxyprimaquine 5-Hydroxyprimaquine [ C15 H21 N3 O2, tgt=, overall=78.22, db=78.22, CAS ID=57695-07-5, METLIN ID=2080 ] 57695-07-5 5-Hydroxyprimaquine C15 H21 N3 O2 275.165 9.792 10 2080 (276.1723, 95483.0)(277.1739, 18916.96)(278.1687, 6592.92) 78.22 5-Hydroxyindoleacetylglycine 5-Hydroxyindoleacetylglycine [ C12 H12 N2 O4, tgt=, overall=70.66, db=70.66, KEGG ID=C05832, METLIN ID=58225, HMP ID=HMDB04185 ] 5-Hydroxyindoleacetylglycine C12 H12 N2 O4 248.0789 12.821001 10 HMDB04185 C05832 58225 (249.0848, 244636.7)(250.0885, 36817.22)(287.0392, 11854.37) 70.66 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate [ C5 H6 N4 O5, tgt=, overall=79.49, db=79.49, CAS ID=, KEGG ID=C12248, METLIN ID=63396 ] 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate C5 H6 N4 O5 219.0571 0.761 12 C12248 63396 (220.0667, 354011.9)(221.0677, 34393.64) 79.49 5-Fluorouridine monophosphate 5-Fluorouridine monophosphate [ C9 H12 F N2 O9 P, tgt=, overall=57.06, db=57.06, CAS ID=796-66-7, KEGG ID=C16634, METLIN ID=71274 ] 796-66-7 5-Fluorouridine monophosphate C9 H12 F N2 O9 P 342.0266 1.5440589 17 C16634 71274 (708.0371, 1580.92)(343.036, 49408.25)(344.0363, 9392.29)(722.9939, 1521.84)(685.0661, 6798.23) 57.06 5-Fluoro-5'-Deoxyuridine 5-Fluoro-5'-Deoxyuridine [ C9 H11 F N2 O5, tgt=, overall=67.88, db=67.88, CAS ID=3094-09-5, KEGG ID=C12739, METLIN ID=44123, HMP ID=HMDB60406 ] 9/5/3094 5-Fluoro-5'-Deoxyuridine C9 H11 F N2 O5 246.0654 9.102364 11 HMDB60406 C12739 44123 (269.0519, 20181.69)(270.0596, 1522.71)(247.0716, 42115.05)(248.076, 8093.78)(285.0231, 1987.91) 67.88 5-Amino-6-ribitylamino uracil 5-Amino-6-ribitylamino uracil [ C9 H16 N4 O6, tgt=, overall=69.37, db=69.37, KEGG ID=C04732, METLIN ID=61974, HMP ID=HMDB11106 ] 5-Amino-6-ribitylamino uracil C9 H16 N4 O6 276.106 10.762 10 HMDB11106 C04732 61974 (299.0931, 16136.61)(300.1006, 4192.78)(277.114, 51468.27)(278.1185, 10058.37) 69.37 5-Acetyl-2,4-dimethylthiazole 5-Acetyl-2,4-dimethylthiazole [ C7 H9 N O S, tgt=, overall=76.14, db=76.14, CAS ID=38205-60-6, METLIN ID=95871, HMP ID=HMDB41484 ] 38205-60-6 5-Acetyl-2,4-dimethylthiazole C7 H9 N O S 172.069 1.3998749 16 HMDB41484 95871 (173.0746, 196870.1)(174.0757, 18258.36) 76.14 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene Esi+5.6459 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene [ C14 H10 O3 S2, tgt=, overall=52.85, db=52.85, CAS ID=1222-83-9, METLIN ID=93147, HMP ID=HMDB38459 ] 1222-83-9 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene Esi+5.6459 C14 H10 O3 S2 311.9897 5.6459 10 HMDB38459 93147 (312.9946, 31785.22)(313.9994, 2497.02) 52.85 5,8,10,14-Eicosatetraenoic acid, 12-hydroxy-, [S-(E,Z,Z,Z)]-; 12(S)-5,8,10,14-Hydroxyeicosatetraenoic acid; 12(S)-HETE; 12-HETE; 12-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12-Hydroxyeicosatetraenoic acid; 12-L-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12S 5,8,10,14-Eicosatetraenoic acid, 12-hydroxy-, [S-(E,Z,Z,Z)]-; 12(S)-5,8,10,14-Hydroxyeicosatetraenoic acid; 12(S)-HETE; 12-HETE; 12-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12-Hydroxyeicosatetraenoic acid; 12-L-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12S [ C20 H32 O3, tgt=, overall=68.37, db=68.37, Lipid ID=LMFA03060064, METLIN ID=75012, HMP ID=HMDB06111 ] 5,8,10,14-Eicosatetraenoic acid, 12-hydroxy-, [S-(E,Z,Z,Z)]-; 12(S)-5,8,10,14-Hydroxyeicosatetraenoic acid; 12(S)-HETE; 12-HETE; 12-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12-Hydroxyeicosatetraenoic acid; 12-L-Hydroxy-5,8,10,14-eicosatetraenoic acid; 12S C20 H32 O3 320.2348 16.072002 10 HMDB06111 LMFA03060064 75012 (343.2236, 70883.84)(344.2285, 22727.71)(321.2417, 56076.59)(322.2453, 13044.19)(359.1995, 10134.96)(360.1977, 3883.54) 68.37 5,6,7,8-Tetrahydromethanopterin 5,6,7,8-Tetrahydromethanopterin [ C30 H45 N6 O16 P, tgt=, overall=64.41, db=64.41, CAS ID=92481-94-2, KEGG ID=C01217, METLIN ID=63293 ] 92481-94-2 5,6,7,8-Tetrahydromethanopterin C30 H45 N6 O16 P 810.3162 6.6050005 10 C01217 63293 (406.1654, 47855.18)(406.6643, 13123.35) 64.41 5,2',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone 5,2',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone [ C19 H18 O9, tgt=, overall=62.93, db=62.93, Lipid ID=LMPK12113374, METLIN ID=51786 ] 5,2',4'-Trihydroxy-3,6,7,8-tetramethoxyflavone C19 H18 O9 390.0935 1.632 10 LMPK12113374 51786 (413.0855, 30606.6)(391.1055, 218080.75)(392.1079, 48009.21)(429.0661, 8151.02)(781.1877, 7961.29)(782.1669, 3416.41) 62.93 5(S),6(R)-Lipoxin A4-d5 5(S),6(R)-Lipoxin A4-d5 [ C20 H27 D5 O5, tgt=, overall=78.67, db=78.67, METLIN ID=96397 ] 5(S),6(R)-Lipoxin A4-d5 C20 H27 D5 O5 357.2529 10.438429 14 96397 (358.2612, 55118.38)(359.2637, 14279.94)(360.2701, 3302.39) 78.67 5'-S-Methyl-5'-thioinosine 5'-S-Methyl-5'-thioinosine [ C11 H14 N4 O4 S, tgt=, overall=54.38, db=54.38, CAS ID=17298-58-7, KEGG ID=C19787, METLIN ID=73361 ] 17298-58-7 5'-S-Methyl-5'-thioinosine C11 H14 N4 O4 S 320.0507 1.6668575 14 C19787 73361 (321.0615, 44693.13)(322.0659, 24036.16) 54.38 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol Esi+22.366125 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol [ C29 H48 O2, tgt=, overall=79.31, db=79.31, METLIN ID=6005, HMP ID=HMDB01103 ] 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol Esi+22.366125 C29 H48 O2 428.3655 22.366125 23 HMDB01103 6005 (429.3714, 40341.34)(430.3761, 16659.05)(431.3727, 3466.32) 79.31 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol [ C29 H48 O2, tgt=, overall=72.72, db=72.72, METLIN ID=6005, HMP ID=HMDB01103 ] 4a-Hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-ol C29 H48 O2 428.362 23.359735 30 HMDB01103 6005 (429.3718, 36303.3)(430.3791, 17479.83)(431.3798, 3780.64)(857.7026, 8994.3) 72.72 4S,5S-antillatoxin A 4S,5S-antillatoxin A [ C28 H45 N3 O5, tgt=, overall=42.80, db=42.80, METLIN ID=65432 ] 4S,5S-antillatoxin A C28 H45 N3 O5 503.3355 15.595999 10 65432 (504.3393, 1269284.0)(505.3459, 236468.2) 42.8 4-Methoxycinnamic acid 4-Methoxycinnamic acid [ C10 H10 O3, tgt=, overall=80.36, db=80.36, CAS ID=830-09-1, METLIN ID=6453, HMP ID=HMDB02040 ] 830-09-1 4-Methoxycinnamic acid C10 H10 O3 178.0623 21.804811 16 HMDB02040 6453 (179.0696, 7612.39)(180.0745, 604.13) 80.36 4-Hydroxyglucobrassicin 4-Hydroxyglucobrassicin [ C16 H20 N2 O10 S2, tgt=, overall=31.93, db=31.93, CAS ID=83327-20-2, KEGG ID=C08422, METLIN ID=66962 ] 83327-20-2 4-Hydroxyglucobrassicin C16 H20 N2 O10 S2 481.0805 1.7982856 14 C08422 66962 (482.0859, 15108.45)(483.0982, 6194.42)(484.0717, 4314.82) 31.93 4-Hydroxyfurano[2'',3'':6,7]aurone 4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, tgt=, overall=75.18, db=75.18, Lipid ID=LMPK12130024, METLIN ID=52439 ] 4-Hydroxyfurano[2'',3'':6,7]aurone C17 H10 O4 300.0392 10.931 10 LMPK12130024 52439 (301.0462, 31896.88)(302.0511, 7664.82) 75.18 4-Hydroxybenzenesulfonic acid 4-Hydroxybenzenesulfonic acid [ C6 H6 O4 S, tgt=, overall=37.10, db=37.10, CAS ID=98-67-9, KEGG ID=C12849, METLIN ID=34512 ] 98-67-9 4-Hydroxybenzenesulfonic acid C6 H6 O4 S 191.0254 0.941 10 C12849 34512 (192.0351, 90657.11)(193.0339, 18549.68) 37.1 4-Fluorophenylacetic acid Esi+5.6459994 4-Fluorophenylacetic acid [ C8 H7 F O2, tgt=, overall=85.90, db=85.90, CAS ID=405-50-5, METLIN ID=1288 ] 405-50-5 4-Fluorophenylacetic acid Esi+5.6459994 C8 H7 F O2 176.0269 5.6459994 13 1288 (177.0319, 179456.92)(178.0351, 19034.8) 85.9 4-Fluorophenylacetic acid 4-Fluorophenylacetic acid [ C8 H7 F O2, tgt=, overall=86.34, db=86.34, CAS ID=405-50-5, METLIN ID=1288 ] 405-50-5 4-Fluorophenylacetic acid C8 H7 F O2 176.0249 5.475154 13 1288 (177.0324, 511573.1)(178.0348, 44296.72) 86.34 4-Chloro-3,5-dimethoxybenzyl alcohol 4-Chloro-3,5-dimethoxybenzyl alcohol [ C9 H11 Cl O3, tgt=, overall=39.12, db=39.12, CAS ID=152570-76-8, METLIN ID=95382, HMP ID=HMDB40933 ] 152570-76-8 4-Chloro-3,5-dimethoxybenzyl alcohol C9 H11 Cl O3 202.0418 0.89030766 13 HMDB40933 95382 (225.0268, 18143.36)(226.0485, 76997.7)(427.0717, 2984.05)(203.0488, 2786345.8)(204.0565, 109907.7) 39.12 4-Carboxy-4-hydroxy-2-oxoadipate 4-Carboxy-4-hydroxy-2-oxoadipate [ C7 H8 O8, tgt=, overall=60.28, db=60.28, KEGG ID=C04115, METLIN ID=66119 ] 4-Carboxy-4-hydroxy-2-oxoadipate C7 H8 O8 241.9966 4.2099996 11 C04115 66119 (243.0122, 47916.11)(244.01, 8114.68)(245.0021, 3784.84) 60.28 4-Carboxy-4'-sulfoazobenzene 4-Carboxy-4'-sulfoazobenzene [ C13 H10 N2 O5 S, tgt=, overall=82.64, db=82.64, KEGG ID=C06673, METLIN ID=66485 ] 4-Carboxy-4'-sulfoazobenzene C13 H10 N2 O5 S 328.0142 10.385572 14 C06673 66485 (329.0202, 157941.64)(330.024, 31887.15)(331.0327, 7368.72) 82.64 4-Aminohippurate 4-Aminohippurate [ C11 H14 N2 O3, tgt=, overall=84.84, db=84.84, CAS ID=20333-85-1, METLIN ID=3743 ] 20333-85-1 4-Aminohippurate C11 H14 N2 O3 222.098 1.27125 12 3743 (245.0876, 42678.97)(223.1073, 482071.1)(224.1099, 70979.96) 84.84 4-Amino-3- (5-Chlorothien-2-Yl)Butanoic Acid 4-Amino-3- (5-Chlorothien-2-Yl)Butanoic Acid [ C8 H10 Cl N O2 S, tgt=, overall=59.96, db=59.96, CAS ID=, METLIN ID=44216 ] 4-Amino-3- (5-Chlorothien-2-Yl)Butanoic Acid C8 H10 Cl N O2 S 240.9914 1.7912941 17 44216 (242.0002, 30816.59)(243.005, 7105.09)(243.9946, 9496.0) 59.96 4-Amino-2-nitrophenol 4-Amino-2-nitrophenol [ C6 H6 N2 O3, tgt=, overall=33.21, db=33.21, CAS ID=119-34-6, KEGG ID=C19323, METLIN ID=73033 ] 119-34-6 4-Amino-2-nitrophenol C6 H6 N2 O3 154.0351 0.91100013 10 C19323 73033 (177.0218, 26587.25)(178.0226, 5691.37)(155.0434, 215847.17)(193.005, 27059.43) 33.21 4-Amino-2-methyl-1-naphthol 4-Amino-2-methyl-1-naphthol [ C11 H11 N O, tgt=, overall=76.60, db=76.60, CAS ID=83-70-5, METLIN ID=88799, HMP ID=HMDB32887 ] 83-70-5 4-Amino-2-methyl-1-naphthol C11 H11 N O 173.0862 5.977501 20 HMDB32887 88799 (196.0752, 214340.45)(197.0779, 24760.33)(198.075, 1353.85)(174.0933, 592648.06)(175.0976, 56805.22)(176.1012, 8300.4)(212.0469, 56918.1)(213.0511, 14048.28) 76.6 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin [ C10 H16 S3, tgt=, overall=72.82, db=72.82, CAS ID=73188-26-8, METLIN ID=92918, HMP ID=HMDB38182 ] 73188-26-8 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin C10 H16 S3 232.0414 3.261962 26 HMDB38182 92918 (117.0294, 23572.48)(117.5277, 705.56)(118.0267, 1951.99)(487.0831, 1263.59)(488.117, 251.91)(233.0494, 42330.71)(234.0504, 6565.11)(235.0399, 1982.7)(503.039, 8467.28) 72.82 4,5-Dimethoxy-1,2-benzenedicarboxylic acid Esi+2.9879997 4,5-Dimethoxy-1,2-benzenedicarboxylic acid [ C10 H10 O6, tgt=, overall=77.40, db=77.40, CAS ID=577-68-4, METLIN ID=89599, HMP ID=HMDB33893 ] 577-68-4 4,5-Dimethoxy-1,2-benzenedicarboxylic acid Esi+2.9879997 C10 H10 O6 226.0504 2.9879997 10 HMDB33893 89599 (249.0358, 787974.4)(250.0408, 77562.37)(475.0903, 53603.68)(227.0547, 2315543.5)(228.0608, 166005.38)(265.0115, 175390.73) 77.4 4,5-Dimethoxy-1,2-benzenedicarboxylic acid 4,5-Dimethoxy-1,2-benzenedicarboxylic acid [ C10 H10 O6, tgt=, overall=86.44, db=86.44, CAS ID=577-68-4, METLIN ID=89599, HMP ID=HMDB33893 ] 577-68-4 4,5-Dimethoxy-1,2-benzenedicarboxylic acid C10 H10 O6 226.0483 3.1919417 17 HMDB33893 89599 (249.0358, 1157459.8)(250.041, 95325.25)(251.0416, 11894.41)(475.0899, 74981.74)(476.0927, 20553.32)(477.1047, 5451.97)(114.0288, 19886.18)(114.5379, 2307.93)(227.0541, 3222167.5)(228.0605, 217851.47)(229.0625, 22611.87)(265.0122, 155741.53)(266.0144, 24717.98)(491.0632, 23985.14)(492.0643, 7787.85)(453.1062, 9914.02)(454.1073, 4078.34)(455.105, 1514.01) 86.44 4,4'-Methylene bis(2-methylaniline) 4,4'-Methylene bis(2-methylaniline) [ C15 H18 N2, tgt=, overall=32.22, db=32.22, CAS ID=838-88-0, KEGG ID=C19260, METLIN ID=72980 ] 838-88-0 4,4'-Methylene bis(2-methylaniline) C15 H18 N2 226.1463 4.1353893 18 C19260 72980 (249.134, 44463.49)(250.1371, 7348.85)(114.0797, 430720.66)(114.6064, 483.59)(227.1531, 21498.07)(228.1536, 3576.54)(229.1493, 327.28) 32.22 4,4'-Diapolycopene 4,4'-Diapolycopene [ C30 H40, tgt=, overall=87.66, db=87.66, Lipid ID=LMPR01070143, KEGG ID=C19797, METLIN ID=41398 ] 4,4'-Diapolycopene C30 H40 417.3405 12.427599 10 C19797 LMPR01070143 41398 (418.3463, 55661.92)(419.3507, 16945.84)(420.3559, 5841.92) 87.66 4'-Chloro-2-hydroxyaurone Esi+1.2609999 4'-Chloro-2-hydroxyaurone [ C15 H11 Cl O3, tgt=, overall=59.00, db=59.00, Lipid ID=LMPK12130068, METLIN ID=52483 ] 4'-Chloro-2-hydroxyaurone Esi+1.2609999 C15 H11 Cl O3 274.0374 1.2609999 10 LMPK12130068 52483 (571.0613, 3522.8)(275.0466, 322756.94)(276.0503, 37504.11)(313.0103, 16491.35) 59 4'-Chloro-2-hydroxyaurone 4'-Chloro-2-hydroxyaurone [ C15 H11 Cl O3, tgt=, overall=33.50, db=33.50, Lipid ID=LMPK12130068, METLIN ID=52483 ] 4'-Chloro-2-hydroxyaurone C15 H11 Cl O3 274.037 1.352 13 LMPK12130068 52483 (275.0501, 449041.78)(276.0534, 52071.45)(587.0296, 4672.1)(313.0002, 9401.75)(313.9924, 1972.4)(549.0978, 1421.62) 33.5 3?-Hydroxy-5?,6?-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al 3?-Hydroxy-5?,6?-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al [ C27 H42 O4, tgt=, overall=97.41, db=97.41, Lipid ID=LMST01010120, METLIN ID=41683 ] 3?-Hydroxy-5?,6?-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al C27 H42 O4 430.3073 14.633 10 LMST01010120 41683 (431.3153, 190503.62)(432.3188, 63027.83)(433.3201, 11985.53) 97.41 3Z,6Z,9Z,12Z-eicosatetraene 3Z,6Z,9Z,12Z-eicosatetraene [ C20 H34, tgt=, overall=88.41, db=88.41, Lipid ID=LMFA11000178, METLIN ID=97590 ] 3Z,6Z,9Z,12Z-eicosatetraene C20 H34 296.2485 5.133 10 LMFA11000178 97590 (297.2568, 80034.36)(298.2593, 14346.58)(299.2579, 1697.45) 88.41 3-oxohexacosanoic acid 3-oxohexacosanoic acid [ C26 H50 O3, tgt=, overall=58.50, db=58.50, Lipid ID=LMFA01060181, METLIN ID=45864 ] 3-oxohexacosanoic acid C26 H50 O3 410.3775 1.0270001 10 LMFA01060181 45864 (206.1956, 58167.66)(206.6958, 545.73)(411.4022, 543.33)(217.1923, 8923.26)(217.6838, 648.43) 58.5 3-beta-hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 3-beta-hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde [ C29 H48 O2, tgt=, overall=56.88, db=56.88, CAS ID=, METLIN ID=96247, HMP ID=HMDB59643 ] 3-beta-hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde C29 H48 O2 428.3623 23.861412 36 HMDB59643 96247 (451.35, 1697.99)(429.3681, 1198746.4)(430.3759, 285913.28)(431.3795, 59817.03)(432.3834, 8221.49)(433.3859, 951.44)(467.3261, 3320.29) 56.88 3-Oxo-alpha-ionol 9-[apiosyl-(1-6)-glucoside] 3-Oxo-alpha-ionol 9-[apiosyl-(1-6)-glucoside] [ C24 H38 O11, tgt=, overall=45.92, db=45.92, CAS ID=143363-62-6, METLIN ID=95150, HMP ID=HMDB40672 ] 143363-62-6 3-Oxo-alpha-ionol 9-[apiosyl-(1-6)-glucoside] C24 H38 O11 502.2399 14.037001 10 HMDB40672 95150 (525.2243, 1479987.0)(503.2436, 1859415.2)(504.2519, 1789228.6)(505.2596, 285241.34)(506.262, 53822.16) 45.92 3-Methylsulfinylpropyl isothiocyanate 3-Methylsulfinylpropyl isothiocyanate [ C5 H9 N O S2, tgt=, overall=56.89, db=56.89, CAS ID=505-44-2, METLIN ID=58356, HMP ID=HMDB06095 ] 505-44-2 3-Methylsulfinylpropyl isothiocyanate C5 H9 N O S2 163.0141 3.277 10 HMDB06095 58356 (164.0209, 123512.16)(165.0224, 19571.59) 56.89 3-Mercaptohexyl hexanoate 3-Mercaptohexyl hexanoate [ C12 H24 O2 S, tgt=, overall=90.27, db=90.27, CAS ID=145937-76-4, METLIN ID=92584, HMP ID=HMDB37766 ] 145937-76-4 3-Mercaptohexyl hexanoate C12 H24 O2 S 232.1489 2.1229997 10 HMDB37766 92584 (233.1571, 365576.47)(234.1587, 49567.73)(235.1601, 5604.03) 90.27 3-Formylrifampin 3-Formylrifampin [ C38 H47 N O13, tgt=, overall=50.41, db=50.41, CAS ID=13292-22-3, METLIN ID=2317 ] 13292-22-3 3-Formylrifampin C38 H47 N O13 747.2908 15.501001 10 2317 (748.298, 19339.6)(749.2939, 8276.31)(750.2789, 3659.15) 50.41 3-Epimasticadienolic acid 3-Epimasticadienolic acid [ C30 H48 O3, tgt=, overall=66.62, db=66.62, CAS ID=, METLIN ID=95417, HMP ID=HMDB40976 ] 3-Epimasticadienolic acid C30 H48 O3 478.3393 8.961999 10 HMDB40976 95417 (479.3474, 81314.34)(480.3495, 24828.97) 66.62 3-Deoxyvitamin D3 3-Deoxyvitamin D3 [ C27 H44, tgt=, overall=93.11, db=93.11, Lipid ID=LMST03020618, METLIN ID=42544 ] 3-Deoxyvitamin D3 C27 H44 368.3429 23.745634 36 LMST03020618 42544 (369.3517, 11380.75)(370.3551, 4028.97)(371.3597, 260.99) 93.11 3-Chloro-2-hydroxymuconic semialdehyde 3-Chloro-2-hydroxymuconic semialdehyde [ C6 H5 Cl O4, tgt=, overall=30.23, db=30.23, KEGG ID=C16266, METLIN ID=71166 ] 3-Chloro-2-hydroxymuconic semialdehyde C6 H5 Cl O4 175.9853 0.9209999 10 C16266 71166 (198.9734, 23797.88)(199.9778, 2201.81)(176.9929, 43257.1) 30.23 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate [ C21 H40 O4, tgt=, overall=92.37, db=92.37, CAS ID=, METLIN ID=89668, HMP ID=HMDB34031 ] 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate C21 H40 O4 373.3192 10.270999 10 HMDB34031 89668 (374.3271, 34424.37)(375.33, 9498.91)(376.3226, 1020.15) 92.37 3,6-Ditigloyloxytropan-7-ol 3,6-Ditigloyloxytropan-7-ol [ C18 H27 N O5, tgt=, overall=50.46, db=50.46, CAS ID=7159-86-6, METLIN ID=86189, HMP ID=HMDB29325 ] 7159-86-6 3,6-Ditigloyloxytropan-7-ol C18 H27 N O5 337.192 8.718249 12 HMDB29325 86189 (338.1992, 21667.86)(339.2041, 7370.38)(340.2053, 2414.9) 50.46 3,17-Dihydroxypancuronium 3,17-Dihydroxypancuronium [ C31 H56 N2 O2, tgt=, overall=39.85, db=39.85, CAS ID=43021-46-1, METLIN ID=1696 ] 43021-46-1 3,17-Dihydroxypancuronium C31 H56 N2 O2 487.4281 23.912458 13 1696 (997.8497, 2498.36)(998.8562, 2756.14)(488.4336, 3732.25)(489.4317, 2221.61)(490.4306, 960.96) 39.85 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one [ C19 H27 F O2, tgt=, overall=58.05, db=58.05, KEGG ID=C15276, METLIN ID=70752 ] 2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one C19 H27 F O2 323.2257 6.9870005 10 C15276 70752 (324.2336, 12689.33)(325.2339, 4502.79) 58.05 29-demethylgeodisterol-O-sulfite 29-demethylgeodisterol-O-sulfite [ C27 H40 O6 S, tgt=, overall=70.76, db=70.76, Lipid ID=LMST01031091, METLIN ID=84041 ] 29-demethylgeodisterol-O-sulfite C27 H40 O6 S 492.261 15.382002 10 LMST01031091 84041 (493.2654, 318226.12)(494.2689, 101815.74)(495.2707, 21643.74) 70.76 24,25-epoxy-cholesterol(d6) 24,25-epoxy-cholesterol(d6) [ C27 H38 D6 O2, tgt=, overall=61.97, db=61.97, Lipid ID=LMST01010148, METLIN ID=41655 ] 24,25-epoxy-cholesterol(d6) C27 H38 D6 O2 428.3556 10.596 10 LMST01010148 41655 (429.363, 10883.46)(430.3619, 4232.22) 61.97 24,25-Epoxy-cholesterol 24,25-Epoxy-cholesterol [ C27 H44 O2, tgt=, overall=95.29, db=95.29, Lipid ID=LMST01010012, CAS ID=, KEGG ID=C15632, METLIN ID=3895 ] 24,25-Epoxy-cholesterol C27 H44 O2 400.3338 20.326218 36 C15632 LMST01010012 3895 (401.3412, 23720.42)(402.3448, 8357.06)(403.3481, 1722.06) 95.29 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol [ C27 H42 F2 O3, tgt=, overall=69.44, db=69.44, Lipid ID=LMST03020145, METLIN ID=42084 ] 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol C27 H42 F2 O3 474.2828 10.410185 22 LMST03020145 42084 (475.2961, 251235.44)(476.2992, 76911.55)(477.2941, 15053.29) 69.44 22:1 Sitosteryl ester 22:1 Sitosteryl ester [ C51 H90 O2, tgt=, overall=63.14, db=63.14, Lipid ID=LMST01020083, METLIN ID=103400 ] 22:1 Sitosteryl ester C51 H90 O2 734.6933 24.132479 21 LMST01020083 103400 (735.6973, 24281.02)(736.7007, 11990.04)(737.6981, 5092.34) 63.14 22:0-Glc-Campesterol Esi+23.599 22:0-Glc-Campesterol [ C56 H100 O7, tgt=, overall=53.78, db=53.78, Lipid ID=LMST01031130, METLIN ID=103412 ] 22:0-Glc-Campesterol Esi+23.599 C56 H100 O7 884.7505 23.599 10 LMST01031130 103412 (885.7572, 367424.22)(886.7603, 233444.88)(887.6549, 164.72) 53.78 20:3 Stigmasteryl ester 20:3 Stigmasteryl ester [ C49 H80 O2, tgt=, overall=32.50, db=32.50, Lipid ID=LMST01020081, METLIN ID=103398 ] 20:3 Stigmasteryl ester C49 H80 O2 700.6206 8.067 10 LMST01020081 103398 (351.3155, 12420.29)(351.8248, 4931.44)(701.6381, 3211.78) 32.5 20-fluoro-11Z-eicosenoic acid 20-fluoro-11Z-eicosenoic acid [ C20 H37 F O2, tgt=, overall=62.50, db=62.50, Lipid ID=LMFA01090053, METLIN ID=96784 ] 20-fluoro-11Z-eicosenoic acid C20 H37 F O2 328.2767 11.504999 10 LMFA01090053 96784 (351.2641, 20348.6)(329.2848, 87732.05)(330.2864, 30584.04) 62.5 2-amino-14,16-dimethyloctadecan-3-ol 2-amino-14,16-dimethyloctadecan-3-ol [ C20 H43 N O, tgt=, overall=77.75, db=77.75, Lipid ID=LMSP01080031, METLIN ID=53931 ] 2-amino-14,16-dimethyloctadecan-3-ol C20 H43 N O 335.3177 19.875868 31 LMSP01080031 53931 (336.3228, 19124.81)(337.3256, 5610.83)(338.3351, 1829.53) 77.75 2-Undecyl-4(1H)-quinolinone N-oxide 2-Undecyl-4(1H)-quinolinone N-oxide [ C20 H28 N O2, tgt=, overall=88.72, db=88.72, CAS ID=2503-86-8, METLIN ID=88891, HMP ID=HMDB32995 ] 2503-86-8 2-Undecyl-4(1H)-quinolinone N-oxide C20 H28 N O2 314.2132 12.877001 10 HMDB32995 88891 (337.2031, 434486.72)(338.206, 92932.44)(339.2095, 19204.95)(315.2226, 50533.25)(316.2261, 16580.05)(353.1769, 50148.39)(354.1819, 12112.85) 88.72 2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-?-methyl- 2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-?-methyl- [ C14 H14 O3 S, tgt=, overall=73.85, db=73.85, CAS ID=54955-36-1, METLIN ID=2846 ] 54955-36-1 2-Thiopheneacetic acid, 5-(hydroxyphenylmethyl)-?-methyl- C14 H14 O3 S 262.069 1.7220527 19 2846 (263.0745, 247986.08)(264.0771, 33385.8) 73.85 2-Protocatechoylphloroglucinolcarboxylate 2-Protocatechoylphloroglucinolcarboxylate [ C14 H10 O8, tgt=, overall=80.98, db=80.98, KEGG ID=C04524, METLIN ID=66200 ] 2-Protocatechoylphloroglucinolcarboxylate C14 H10 O8 328.0144 10.400963 29 C04524 66200 (329.0247, 89670.37)(330.028, 18604.38)(331.0318, 2373.75) 80.98 2-O-p-Coumaroyltartronic acid 2-O-p-Coumaroyltartronic acid [ C12 H10 O7, tgt=, overall=79.80, db=79.80, CAS ID=95519-23-6, METLIN ID=88855, HMP ID=HMDB32956 ] 95519-23-6 2-O-p-Coumaroyltartronic acid C12 H10 O7 266.0412 0.9368464 13 HMDB32956 88855 (555.0564, 2154.45)(555.9505, 1904.01)(267.0514, 200575.0)(268.056, 38168.52)(269.0595, 5614.87)(305.1099, 9733.89)(571.0727, 18106.58)(533.1035, 22266.04) 79.8 2-O-Caffeoylglucarate 2-O-Caffeoylglucarate [ C15 H16 O11, tgt=, overall=76.77, db=76.77, KEGG ID=C03062, METLIN ID=65895 ] 2-O-Caffeoylglucarate C15 H16 O11 372.0682 1.2729999 10 C03062 65895 (395.0601, 289531.22)(396.0635, 49582.23)(373.0756, 138775.33)(411.0326, 61812.95) 76.77 2-Naphthaldehyde Esi+3.7302728 2-Naphthaldehyde [ C11 H8 O, tgt=, overall=60.55, db=60.55, CAS ID=66-99-9, KEGG ID=C14099, METLIN ID=69794 ] 66-99-9 2-Naphthaldehyde Esi+3.7302728 C11 H8 O 156.0604 3.7302728 11 C14099 69794 (157.0671, 112839.19)(158.0666, 16690.68) 60.55 2-Naphthaldehyde 2-Naphthaldehyde [ C11 H8 O, tgt=, overall=88.91, db=88.91, CAS ID=66-99-9, KEGG ID=C14099, METLIN ID=69794 ] 66-99-9 2-Naphthaldehyde C11 H8 O 178.0391 6.579423 19 C14099 69794 (179.0479, 74333.02)(180.0515, 10073.13)(181.0434, 1756.91) 88.91 2-Methoxyestradiol-17? 3-sulfate 2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, tgt=, overall=63.68, db=63.68, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ] 2-Methoxyestradiol-17? 3-sulfate C19 H26 O6 S 399.1717 7.1279993 18 C08359 LMST05020007 43187 (400.1809, 38897.61)(401.1793, 11196.95)(402.1854, 6682.24) 63.68 2-Methoxycanthin-6-one Esi+5.9490004 2-Methoxycanthin-6-one [ C15 H10 N2 O2, tgt=, overall=55.19, db=55.19, CAS ID=116353-93-6, METLIN ID=95497, HMP ID=HMDB41064 ] 116353-93-6 2-Methoxycanthin-6-one Esi+5.9490004 C15 H10 N2 O2 250.0765 5.9490004 10 HMDB41064 95497 (273.0688, 18250.57)(274.1588, 363.57)(251.0782, 93442.65)(252.085, 16825.74)(289.0296, 9008.01)(290.0319, 2192.69) 55.19 2-Methoxycanthin-6-one 2-Methoxycanthin-6-one [ C15 H10 N2 O2, tgt=, overall=83.80, db=83.80, CAS ID=116353-93-6, METLIN ID=95497, HMP ID=HMDB41064 ] 116353-93-6 2-Methoxycanthin-6-one C15 H10 N2 O2 250.0734 5.950846 13 HMDB41064 95497 (273.0623, 47891.6)(274.0654, 9442.71)(275.0621, 2458.94)(251.0791, 29481.97)(252.0842, 6599.43)(253.0735, 5343.18)(289.0296, 9008.01)(290.0319, 2192.69) 83.8 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, tgt=, overall=70.89, db=70.89, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate C10 H12 O6 228.0636 3.7742004 20 C06581 66438 (251.051, 95593.26)(252.0523, 12392.84)(229.0725, 186431.2)(230.075, 26588.96)(267.0237, 31492.15)(268.0288, 4088.06) 70.89 2-Hexylthiophene 2-Hexylthiophene [ C10 H16 S, tgt=, overall=45.69, db=45.69, CAS ID=18794-77-9, METLIN ID=88368, HMP ID=HMDB32329 ] 18794-77-9 2-Hexylthiophene C10 H16 S 190.0783 8.656176 23 HMDB32329 88368 (191.0848, 67767.58)(192.153, 1671.81)(193.1478, 1195.49) 45.69 2-Hexylbenzothiazole 2-Hexylbenzothiazole [ C13 H17 N S, tgt=, overall=95.92, db=95.92, CAS ID=65718-88-9, METLIN ID=94573, HMP ID=HMDB40032 ] 65718-88-9 2-Hexylbenzothiazole C13 H17 N S 219.1069 6.781777 18 HMDB40032 94573 (242.0931, 4987.02)(220.1149, 105003.91)(221.1173, 17330.48)(222.1129, 8038.01) 95.92 2-Hexaprenyl-6-methoxy-1,4-benzoquinol 2-Hexaprenyl-6-methoxy-1,4-benzoquinol [ C37 H56 O3, tgt=, overall=49.10, db=49.10, METLIN ID=62814, HMP ID=HMDB12148 ] 2-Hexaprenyl-6-methoxy-1,4-benzoquinol C37 H56 O3 565.4541 20.589998 10 HMDB12148 62814 (566.4611, 6659.84)(567.4642, 2190.01) 49.1 2-DPMP Esi+9.127 2-DPMP [ C18 H21 N, tgt=, overall=82.39, db=82.39, CAS ID=519-74-4, KEGG ID=, METLIN ID=85086 ] 519-74-4 2-DPMP Esi+9.127 C18 H21 N 273.148 9.127 10 85086 (274.1566, 231441.75)(275.1594, 43548.38)(276.1544, 15545.24) 82.39 2-DPMP 2-DPMP [ C18 H21 N, tgt=, overall=82.39, db=82.39, CAS ID=519-74-4, KEGG ID=, METLIN ID=85086 ] 519-74-4 2-DPMP C18 H21 N 273.1492 9.278 18 85086 (274.1566, 231441.75)(275.1594, 43548.38)(276.1544, 15545.24) 82.39 2-Amino-3-oxobutanoate 2-Amino-3-oxobutanoate [ C4 H7 N O3, tgt=, overall=48.83, db=48.83, KEGG ID=C03214, METLIN ID=65931 ] 2-Amino-3-oxobutanoate C4 H7 N O3 117.0422 0.87099993 10 C03214 65931 (257.0732, 62083.06)(118.0493, 232654.34)(119.0483, 37167.2) 48.83 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline [ C12 H13 N5, tgt=, overall=47.59, db=47.59, CAS ID=95896-78-9, METLIN ID=88832, HMP ID=HMDB32928 ] 95896-78-9 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline C12 H13 N5 122.0505 0.91190004 20 HMDB32928 88832 (123.0551, 244593.84)(124.0558, 24207.85)(125.0594, 3195.34)(245.151, 254339.17) 47.59 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, tgt=, overall=46.76, db=46.76, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ] 12/8/4329 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane C14 H10 Cl4 334.9767 0.671 10 C14714 70283 (335.9857, 120874.9)(336.9877, 16554.98) 46.76 2-(a-Hydroxyethyl)thiamine diphosphate 2-(a-Hydroxyethyl)thiamine diphosphate [ C14 H23 N4 O8 P2 S, tgt=, overall=50.11, db=50.11, CAS ID=10055-47-7, KEGG ID=C05125, METLIN ID=58183, HMP ID=HMDB03904 ] 10055-47-7 2-(a-Hydroxyethyl)thiamine diphosphate C14 H23 N4 O8 P2 S 468.0663 3.1620002 10 HMDB03904 C05125 58183 (235.0426, 3668.92)(469.0689, 42524.44)(470.0693, 12238.58)(937.158, 13270.23)(938.1513, 8628.49)(939.136, 8526.26) 50.11 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate [ C10 H15 N O2 S, tgt=, overall=39.48, db=39.48, CAS ID=94021-42-8, METLIN ID=88446, HMP ID=HMDB32422 ] 94021-42-8 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate C10 H15 N O2 S 230.1096 8.420429 21 HMDB32422 88446 (231.1177, 26065.22)(232.123, 6191.16)(233.123, 3432.81) 39.48 2-(4-Methyl-5-thiazolyl)ethyl formate 2-(4-Methyl-5-thiazolyl)ethyl formate [ C7 H9 N O2 S, tgt=, overall=41.72, db=41.72, CAS ID=90731-56-9, METLIN ID=88444, HMP ID=HMDB32420 ] 90731-56-9 2-(4-Methyl-5-thiazolyl)ethyl formate C7 H9 N O2 S 171.0351 0.9139999 10 HMDB32420 88444 (194.0224, 41750.3)(195.0346, 2767.33)(172.0416, 94949.49)(209.9957, 9388.17)(343.0686, 13696.9) 41.72 2,6R-Dimethyl-2E-octen-1,8-dioic acid 2,6R-Dimethyl-2E-octen-1,8-dioic acid [ C10 H16 O4, tgt=, overall=95.11, db=95.11, Lipid ID=LMFA01170132, METLIN ID=96877 ] 2,6R-Dimethyl-2E-octen-1,8-dioic acid C10 H16 O4 217.1304 0.9590002 13 LMFA01170132 96877 (218.1389, 913101.0)(219.1436, 88107.87)(220.1433, 14855.22)(221.1402, 981.24) 95.11 2,5-Dihydro-2,4-dimethyloxazole 2,5-Dihydro-2,4-dimethyloxazole [ C5 H9 N O, tgt=, overall=71.90, db=71.90, CAS ID=77311-02-5, METLIN ID=95009, HMP ID=HMDB40518 ] 77311-02-5 2,5-Dihydro-2,4-dimethyloxazole C5 H9 N O 99.0674 1.9965453 11 HMDB40518 95009 (122.0571, 343478.16)(123.0546, 30998.19)(100.0744, 363191.44)(101.0767, 32559.06)(138.0302, 27029.74) 71.9 2,4-Dodecadienoic acid pyrrolidide 2,4-Dodecadienoic acid pyrrolidide [ C16 H27 N O, tgt=, overall=47.79, db=47.79, CAS ID=117137-69-6, METLIN ID=93476, HMP ID=HMDB38841 ] 117137-69-6 2,4-Dodecadienoic acid pyrrolidide C16 H27 N O 271.188 8.609525 19 HMDB38841 93476 (272.196, 18660.41)(273.1976, 4859.42) 47.79 2,3-dinor Thromboxane B1 2,3-dinor Thromboxane B1 [ C18 H32 O6, tgt=, overall=58.25, db=58.25, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 C18 H32 O6 361.2485 10.997001 10 44923 (362.2558, 22805.42)(363.2547, 6986.75) 58.25 2,3-di-0-hexanoyl-alpha-glucopyranose 2,3-di-0-hexanoyl-alpha-glucopyranose [ C18 H32 O8, tgt=, overall=65.50, db=65.50, Lipid ID=LMSL05000001, METLIN ID=53893 ] 2,3-di-0-hexanoyl-alpha-glucopyranose C18 H32 O8 376.2063 1.2524999 16 LMSL05000001 53893 (377.2207, 96790.67)(378.2233, 24816.47)(379.2208, 6371.37)(415.1625, 3763.43)(416.0497, 9479.09)(417.0849, 677.81) 65.5 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one [ C12 H14 O3, tgt=, overall=72.62, db=72.62, CAS ID=13229-59-9, METLIN ID=95809, HMP ID=HMDB41410 ] 13229-59-9 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one C12 H14 O3 206.0969 7.783999 19 HMDB41410 95809 (207.1032, 85985.94)(208.1062, 14559.09) 72.62 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate [ C23 H26 O4, tgt=, overall=76.61, db=76.61, KEGG ID=C15053, METLIN ID=70547 ] 2,2-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate C23 H26 O4 388.1673 8.376 10 C15053 70547 (389.1724, 25480.02)(390.1745, 7726.38) 76.61 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl [ C15 H12 O8, tgt=, overall=54.08, db=54.08, KEGG ID=C18348, METLIN ID=72168 ] 2,2',3-Trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl C15 H12 O8 320.051 1.6689999 10 C18348 72168 (321.0599, 41448.75)(322.0619, 18269.85)(359.0129, 27742.85)(679.0424, 1810.6) 54.08 2'-Hydroxygenistein 7-(6''-malonylglucoside) 2'-Hydroxygenistein 7-(6''-malonylglucoside) [ C24 H22 O14, tgt=, overall=65.93, db=65.93, CAS ID=137351-13-4, METLIN ID=93837, HMP ID=HMDB39247 ] 137351-13-4 2'-Hydroxygenistein 7-(6''-malonylglucoside) C24 H22 O14 556.0861 23.415503 12 HMDB39247 93837 (557.0919, 2376.38)(558.094, 981.37)(559.0937, 978.9) 65.93 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1-2)-b-D-glucosyl] ester 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1-2)-b-D-glucosyl] ester [ C46 H74 O20, tgt=, overall=73.42, db=73.42, CAS ID=155510-73-9, METLIN ID=94908, HMP ID=HMDB40399 ] 155510-73-9 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1-2)-b-D-glucosyl] ester C46 H74 O20 946.4711 7.105077 26 HMDB40399 94908 (504.2301, 20102.52)(504.7189, 7810.73)(505.2095, 3938.49)(969.4571, 6320.44)(970.4625, 3716.37)(971.471, 1932.66)(496.2246, 141389.52)(496.7263, 74526.22)(497.2275, 27393.96)(497.7327, 7344.76)(474.2451, 68736.67)(474.7477, 40505.66)(475.2547, 13351.92)(475.7441, 4409.17)(947.4779, 29615.79)(948.48, 16822.73)(949.4865, 5415.9)(485.2343, 38413.78)(485.7395, 20530.2)(486.236, 8145.82) 73.42 18:1 Campesteryl ester Esi+24.020002 18:1 Campesteryl ester [ C46 H80 O2, tgt=, overall=87.10, db=87.10, Lipid ID=LMST01020066, METLIN ID=103383 ] 18:1 Campesteryl ester Esi+24.020002 C46 H80 O2 664.6141 24.020002 10 LMST01020066 103383 (665.6215, 14223.15)(666.627, 6649.81)(667.6289, 2750.61) 87.1 18:1 Campesteryl ester 18:1 Campesteryl ester [ C46 H80 O2, tgt=, overall=87.10, db=87.10, Lipid ID=LMST01020066, METLIN ID=103383 ] 18:1 Campesteryl ester C46 H80 O2 664.6144 24.052998 10 LMST01020066 103383 (665.6215, 14223.15)(666.627, 6649.81)(667.6289, 2750.61) 87.1 18-Nor-4(19),8,11,13-abietatetraene 18-Nor-4(19),8,11,13-abietatetraene [ C19 H26, tgt=, overall=53.79, db=53.79, CAS ID=22478-62-2, METLIN ID=95776, HMP ID=HMDB41371 ] 22478-62-2 18-Nor-4(19),8,11,13-abietatetraene C19 H26 271.2255 10.417763 17 HMDB41371 95776 (272.2347, 27054.93)(273.2358, 6479.42) 53.79 16-Hydroxy-10-oxohexadecanoic acid 16-Hydroxy-10-oxohexadecanoic acid [ C16 H30 O4, tgt=, overall=76.18, db=76.18, CAS ID=53833-25-3, METLIN ID=95701, HMP ID=HMDB41287 ] 53833-25-3 16-Hydroxy-10-oxohexadecanoic acid C16 H30 O4 286.2139 16.866 10 HMDB41287 95701 (309.2032, 40203.14)(310.205, 8981.2)(287.2218, 39107.18)(288.2262, 9811.4) 76.18 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester [ C37 H48 N2 O7, tgt=, overall=72.91, db=72.91, CAS ID=62873-55-6, METLIN ID=45607 ] 62873-55-6 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester C37 H48 N2 O7 632.343 23.828922 13 45607 (317.1775, 218.16)(633.3503, 11488.53)(634.3564, 5395.34)(635.3578, 231.57)(1305.8074, 5856.55)(1306.8124, 8017.05)(1307.816, 5517.3)(1308.8264, 3705.95)(1309.8331, 2341.21)(1310.8096, 489.6)(1265.7281, 962.09) 72.91 15:0 Cholesteryl ester 15:0 Cholesteryl ester [ C42 H74 O2, tgt=, overall=65.00, db=65.00, Lipid ID=LMST01020027, METLIN ID=41722 ] 15:0 Cholesteryl ester C42 H74 O2 627.5964 20.927 10 LMST01020027 41722 (628.6028, 5700.69)(629.6041, 2890.02) 65 15(S)-Latanoprost 15(S)-Latanoprost [ C26 H40 O5, tgt=, overall=46.45, db=46.45, CAS ID=145773-22-4, METLIN ID=45714 ] 145773-22-4 15(S)-Latanoprost C26 H40 O5 432.2878 20.983442 27 45714 (433.297, 11802.62)(434.3034, 4596.18) 46.45 13E-Docosenamide 13E-Docosenamide [ C22 H43 N O, tgt=, overall=50.53, db=50.53, METLIN ID=85041 ] 13E-Docosenamide C22 H43 N O 337.331 20.795605 36 85041 (360.3242, 3022.11)(361.3256, 800.27)(362.3214, 217.17)(697.6527, 6915.54)(698.6468, 2574.25)(338.338, 2183069.8)(339.3449, 304837.03)(340.3477, 45114.67)(341.3511, 4038.24) 50.53 13-cis-retinoic acid, Isotretinoin 13-cis-retinoic acid, Isotretinoin [ C20 H28 O2, tgt=, overall=97.46, db=97.46, Lipid ID=LMPR01090021, CAS ID=4759-48-2, KEGG ID=D00348, METLIN ID=870 ] 4759-48-2 13-cis-retinoic acid, Isotretinoin C20 H28 O2 300.208 14.490999 10 D00348 LMPR01090021 870 (301.2163, 297014.66)(302.2196, 75431.77)(303.2213, 11579.58) 97.46 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid [ C19 H34 O5, tgt=, overall=70.79, db=70.79, CAS ID=150147-08-3, METLIN ID=95353, HMP ID=HMDB40901 ] 150147-08-3 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid C19 H34 O5 359.2684 11.255686 16 HMDB40901 95353 (360.2744, 30550.46)(361.278, 9606.6) 70.79 13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester 13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester [ C35 H32 Mg N4 O5, tgt=, overall=44.86, db=44.86, CAS ID=, KEGG ID=C11830, METLIN ID=63925 ] 13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester C35 H32 Mg N4 O5 612.2161 7.3315005 16 C11830 63925 (613.2255, 33158.08)(614.2261, 9543.47)(615.2231, 5749.29) 44.86 12alpha-Hydroxy-13,18-dehydroparain 12alpha-Hydroxy-13,18-dehydroparain [ C21 H28 O6, tgt=, overall=65.87, db=65.87, CAS ID=, METLIN ID=94116, HMP ID=HMDB39557 ] 12alpha-Hydroxy-13,18-dehydroparain C21 H28 O6 376.186 11.034667 15 HMDB39557 94116 (399.1758, 7806.04)(377.1931, 73868.23)(378.1987, 17765.91) 65.87 11-Ketorockogenin acetate 11-Ketorockogenin acetate [ C31 H46 O7, tgt=, overall=58.01, db=58.01, CAS ID=, METLIN ID=44214 ] 11-Ketorockogenin acetate C31 H46 O7 547.3523 16.996 10 44214 (548.3574, 1204722.9)(549.3619, 115714.1) 58.01 11-Hydroxycanthin-6-one 11-Hydroxycanthin-6-one [ C14 H8 N2 O2, tgt=, overall=59.79, db=59.79, CAS ID=75969-83-4, KEGG ID=C09212, METLIN ID=67521 ] 75969-83-4 11-Hydroxycanthin-6-one C14 H8 N2 O2 236.0568 2.0809999 10 C09212 67521 (237.0632, 147829.28)(238.0674, 17365.89) 59.79 11-Dehydrodexamethasone 11-Dehydrodexamethasone [ C22 H27 F O5, tgt=, overall=95.19, db=95.19, CAS ID=2964-81-0, METLIN ID=615 ] 2964-81-0 11-Dehydrodexamethasone C22 H27 F O5 412.1676 6.8125257 19 615 (413.1746, 150852.55)(414.1782, 38413.66)(415.18, 8928.77) 95.19 10-fluoro-capric acid 10-fluoro-capric acid [ C10 H19 F O2, tgt=, overall=73.77, db=73.77, Lipid ID=LMFA01090047, METLIN ID=96778 ] 10-fluoro-capric acid C10 H19 F O2 190.1358 9.794999 10 LMFA01090047 96778 (191.1451, 13178.09)(192.1479, 2296.1)(229.0982, 7674.0) 73.77 10-(beta-Dimethylaminopropionyl)phenothiazine 10-(beta-Dimethylaminopropionyl)phenothiazine [ C17 H18 N2 O S, tgt=, overall=72.70, db=72.70, CAS ID=63834-04-8, KEGG ID=C17619, METLIN ID=71822 ] 63834-04-8 10-(beta-Dimethylaminopropionyl)phenothiazine C17 H18 N2 O S 315.1374 4.4128757 16 C17619 71822 (316.1446, 46068.38)(317.1478, 10254.69)(318.1469, 3543.83) 72.7 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol [ C11 H8 N4 S, tgt=, overall=77.48, db=77.48, METLIN ID=96301 ] 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol C11 H8 N4 S 228.0496 1.7258749 16 96301 (115.0345, 13183.48)(115.5412, 573.4)(229.0538, 41857.48)(230.0557, 5380.69) 77.48 1-Phenanthrol 1-Phenanthrol [ C14 H10 O, tgt=, overall=89.00, db=89.00, CAS ID=2433-56-9, KEGG ID=C11432, METLIN ID=69036 ] 2433-56-9 1-Phenanthrol C14 H10 O 194.0721 6.786392 28 C11432 69036 (217.0618, 71581.05)(218.0627, 9542.48)(195.0816, 138035.28)(196.0845, 16852.61)(197.0886, 4647.57)(232.9764, 958.48) 89 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, tgt=, overall=65.36, db=65.36, KEGG ID=C19784, METLIN ID=73358 ] 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol C14 H25 N O11 383.1411 1.2279999 10 C19784 73358 (384.1483, 49725.11)(385.1507, 18391.77)(422.1055, 57041.46)(423.11, 6618.94) 65.36 1-Methoxyphenanthrene 1-Methoxyphenanthrene [ C15 H12 O, tgt=, overall=95.49, db=95.49, CAS ID=834-99-1, KEGG ID=C11433, METLIN ID=69037 ] 834-99-1 1-Methoxyphenanthrene C15 H12 O 208.0856 8.803782 23 C11433 69037 (209.0959, 144413.12)(210.0992, 18616.62)(211.1048, 3756.07) 95.49 1-L-Leucyl-L-Proline Esi+8.3825 1-L-Leucyl-L-Proline [ C11 H20 N2 O3, tgt=, overall=80.94, db=80.94, CAS ID=, METLIN ID=4134 ] 1-L-Leucyl-L-Proline Esi+8.3825 C11 H20 N2 O3 250.1293 8.3825 12 4134 (251.1367, 106349.74)(252.1389, 18412.79) 80.94 1-L-Leucyl-L-Proline 1-L-Leucyl-L-Proline [ C11 H20 N2 O3, tgt=, overall=78.32, db=78.32, CAS ID=, METLIN ID=4134 ] 1-L-Leucyl-L-Proline C11 H20 N2 O3 228.1458 1.2268182 11 4134 (229.1541, 302467.44)(230.1556, 47334.23)(231.152, 16458.66) 78.32 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate [ C7 H16 N3 O8 P, tgt=, overall=56.09, db=56.09, CAS ID=, KEGG ID=C01294, METLIN ID=64554 ] 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate C7 H16 N3 O8 P 323.0505 2.0082607 23 C01294 64554 (324.0592, 98007.73)(325.0586, 18729.78)(326.0524, 13316.94) 56.09 1-Chloro-2,2-bis(4'-chlorophenyl)ethane 1-Chloro-2,2-bis(4'-chlorophenyl)ethane [ C14 H11 Cl3, tgt=, overall=50.00, db=50.00, CAS ID=2642-80-0, KEGG ID=C06638, METLIN ID=66465 ] 2642-80-0 1-Chloro-2,2-bis(4'-chlorophenyl)ethane C14 H11 Cl3 283.9894 1.5567999 10 C06638 66465 (284.9979, 34301.23)(286.011, 8747.49)(568.9811, 1820.9) 50 1-Benzyl-1,2,3,4-tetrahydroisoquinoline 1-Benzyl-1,2,3,4-tetrahydroisoquinoline [ C16 H17 N, tgt=, overall=85.29, db=85.29, CAS ID=19716-56-4, KEGG ID=C05201, METLIN ID=58208, HMP ID=HMDB04087 ] 19716-56-4 1-Benzyl-1,2,3,4-tetrahydroisoquinoline C16 H17 N 223.1331 5.7951584 19 HMDB04087 C05201 58208 (246.1215, 94119.38)(224.1421, 195555.75)(225.1441, 37047.89)(226.1424, 4579.16) 85.29 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione [ C6 H10 N2 O3, tgt=, overall=52.49, db=52.49, CAS ID=116-25-6, METLIN ID=87848, HMP ID=HMDB31670 ] 116-25-6 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione C6 H10 N2 O3 158.0693 3.2178695 23 HMDB31670 87848 (159.0761, 150807.7)(160.0741, 26976.26) 52.49 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol [ C41 H64 O4, tgt=, overall=70.00, db=70.00, Lipid ID=LMGL02070007, METLIN ID=75578 ] 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol C41 H64 O4 620.48 11.668 10 LMGL02070007 75578 (621.4878, 88027.46)(622.4902, 39064.88) 70 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.797333 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, tgt=, overall=85.70, db=85.70, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.797333 C6 H9 N3 O4 187.0616 1.797333 15 693 (210.0475, 510885.28)(211.0516, 55442.89)(212.0507, 12160.13)(397.1097, 26030.19)(398.1389, 133.77)(399.1408, 1761.94)(188.0667, 878989.2)(189.07, 80820.3)(226.024, 163546.19)(227.0611, 2523.95)(413.0831, 22396.91)(414.0828, 6263.96)(415.0818, 1173.63) 85.7 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.7873334 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, tgt=, overall=80.72, db=80.72, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.7873334 C6 H9 N3 O4 187.0599 1.7873334 21 693 (210.0492, 458846.62)(211.053, 60649.27)(212.0516, 11385.9)(397.1124, 40055.02)(398.123, 11035.11)(399.1141, 924.21)(188.0682, 838350.06)(189.0728, 67847.84)(190.0717, 25874.97)(226.0226, 125767.63)(227.0245, 20041.35)(228.0181, 6864.79)(413.087, 22940.79)(414.0896, 6211.24)(415.0915, 1430.79)(375.1109, 1929.66) 80.72 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.7818574 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, tgt=, overall=77.47, db=77.47, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole Esi+1.7818574 C6 H9 N3 O4 187.0605 1.7818574 14 693 (210.05, 537517.56)(211.0531, 66916.16)(398.1396, 44011.63)(399.1435, 10954.8)(188.067, 816296.25)(189.0694, 110779.74)(226.024, 163546.19)(227.0261, 22774.53)(413.089, 37777.94)(414.0778, 3144.7) 77.47 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, tgt=, overall=94.25, db=94.25, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole C6 H9 N3 O4 187.0609 1.7997897 19 693 (210.0518, 437850.1)(211.0547, 53256.08)(212.0557, 9861.49)(397.1101, 42552.33)(398.1326, 20719.91)(188.0664, 604683.25)(189.0696, 59640.59)(190.067, 20945.89)(226.0257, 133577.52)(227.0279, 21477.31)(228.0238, 9022.92)(413.0854, 18459.26)(414.0877, 6316.05)(415.019, 946.24) 94.25 1-(14-methyl-pentadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1-(14-methyl-pentadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol [ C39 H72 O3, tgt=, overall=69.31, db=69.31, Lipid ID=LMGL02030025, METLIN ID=75566 ] 1-(14-methyl-pentadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol C39 H72 O3 588.5522 11.902 10 LMGL02030025 75566 (589.5567, 77647.75)(590.5603, 33573.48) 69.31 1,8-Diazacyclotetradecane-2,9-dione Esi+8.092537 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, tgt=, overall=82.52, db=82.52, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione Esi+8.092537 C12 H22 N2 O2 243.1956 8.092537 13 C04277 66151 (244.2028, 175704.39)(245.2058, 29420.29) 82.52 1,8-Diazacyclotetradecane-2,9-dione Esi+7.802308 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, tgt=, overall=87.96, db=87.96, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione Esi+7.802308 C12 H22 N2 O2 243.195 7.802308 26 C04277 66151 (244.203, 199840.61)(245.2062, 34407.18)(246.2124, 8334.79) 87.96 1,8-Diazacyclotetradecane-2,9-dione 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, tgt=, overall=83.44, db=83.44, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione C12 H22 N2 O2 243.196 7.680423 33 C04277 66151 (244.2031, 363394.4)(245.2062, 62218.75)(246.2152, 15549.69) 83.44 1,4-Dibenzylpiperazine 1,4-Dibenzylpiperazine [ C18 H22 N2, tgt=, overall=57.05, db=57.05, CAS ID=2298-55-7, METLIN ID=96617 ] 2298-55-7 1,4-Dibenzylpiperazine C18 H22 N2 288.158 8.711062 16 96617 (289.1659, 127557.9)(290.1683, 25367.95)(291.1601, 11700.27) 57.05 1,3,6-Trihydroxy-5-methoxyxanthone 1,3,6-Trihydroxy-5-methoxyxanthone [ C14 H10 O6, tgt=, overall=69.20, db=69.20, CAS ID=41357-84-0, METLIN ID=95661, HMP ID=HMDB41243 ] 41357-84-0 1,3,6-Trihydroxy-5-methoxyxanthone C14 H10 O6 274.0507 3.2739997 10 HMDB41243 95661 (297.0349, 117977.54)(298.0414, 17051.27)(572.0756, 2806.71)(275.0537, 72986.3)(276.0563, 11903.35)(313.0096, 7619.74)(314.0188, 1246.13)(587.039, 7488.27) 69.2 1,2-bis(heptanoylthio) Glycerophosphocholine Esi+13.358 1,2-bis(heptanoylthio) Glycerophosphocholine [ C22 H45 N O6 P S2, tgt=, overall=56.12, db=56.12, CAS ID=89019-63-6, METLIN ID=63009 ] 89019-63-6 1,2-bis(heptanoylthio) Glycerophosphocholine Esi+13.358 C22 H45 N O6 P S2 475.2489 13.358 10 63009 (498.2125, 31748.21)(499.2176, 11015.92)(238.625, 1205.32)(476.2344, 50321.7)(477.2373, 17242.01)(514.2402, 182111.34)(515.243, 55967.3) 56.12 1,2-bis(heptanoylthio) Glycerophosphocholine Esi+12.807001 1,2-bis(heptanoylthio) Glycerophosphocholine [ C22 H45 N O6 P S2, tgt=, overall=82.48, db=82.48, CAS ID=89019-63-6, METLIN ID=63009 ] 89019-63-6 1,2-bis(heptanoylthio) Glycerophosphocholine Esi+12.807001 C22 H45 N O6 P S2 491.2546 12.807001 10 63009 (514.2416, 90550.04)(515.2451, 26817.04)(516.2551, 14644.64)(492.262, 66617.14)(493.2663, 20381.38)(530.218, 17185.6)(531.23, 8549.94) 82.48 1,2-bis(heptanoylthio) Glycerophosphocholine 1,2-bis(heptanoylthio) Glycerophosphocholine [ C22 H45 N O6 P S2, tgt=, overall=56.12, db=56.12, CAS ID=89019-63-6, METLIN ID=63009 ] 89019-63-6 1,2-bis(heptanoylthio) Glycerophosphocholine C22 H45 N O6 P S2 491.2546 13.380999 10 63009 (514.2402, 182111.34)(515.243, 55967.3)(492.2599, 92949.27)(493.2629, 31744.64)(530.2123, 53950.14)(531.2171, 18496.08) 56.12 1,2,4-Triazole-3-alanine 1,2,4-Triazole-3-alanine [ C5 H8 N4 O2, tgt=, overall=77.29, db=77.29, CAS ID=10109-05-4, KEGG ID=C11345, METLIN ID=69007 ] 10109-05-4 1,2,4-Triazole-3-alanine C5 H8 N4 O2 156.0605 2.870131 23 C11345 69007 (157.0707, 233743.05)(158.0726, 21163.25) 77.29 1,17-Heptadecanediol 1,17-Heptadecanediol [ C17 H36 O2, tgt=, overall=47.38, db=47.38, CAS ID=66577-59-1, METLIN ID=95424, HMP ID=HMDB40983 ] 66577-59-1 1,17-Heptadecanediol C17 H36 O2 294.2522 5.152833 12 HMDB40983 95424 (295.2612, 201155.42)(296.2639, 38717.27)(297.2584, 70595.02)(298.261, 13682.63)(299.2626, 1827.75) 47.38 1,1-Dimethoxydecane 1,1-Dimethoxydecane [ C12 H26 O2, tgt=, overall=70.92, db=70.92, CAS ID=7779-41-1, METLIN ID=92259, HMP ID=HMDB37310 ] 7779-41-1 1,1-Dimethoxydecane C12 H26 O2 202.1955 0.637 10 HMDB37310 92259 (203.2023, 133810.88)(204.2036, 15521.42) 70.92 (?-Pandamarine (?-Pandamarine [ C18 H25 N3 O2, tgt=, overall=62.01, db=62.01, CAS ID=145940-69-8, METLIN ID=94895, HMP ID=HMDB40383 ] 145940-69-8 (?-Pandamarine C18 H25 N3 O2 315.1917 11.3359995 10 HMDB40383 94895 (338.1794, 53559.82)(339.1797, 17085.71)(316.1993, 65032.52)(317.2015, 15610.78) 62.01 (?-Mevalonic acid 5-phosphate (?-Mevalonic acid 5-phosphate [ C6 H13 O7 P, tgt=, overall=82.20, db=82.20, CAS ID=868553-49-5, METLIN ID=65505 ] 868553-49-5 (?-Mevalonic acid 5-phosphate C6 H13 O7 P 228.0386 4.8637238 29 65505 (229.0485, 259238.69)(230.0533, 25903.36)(231.0486, 12066.12) 82.2 (?-Glycerol 1,2-diacetate (?-Glycerol 1,2-diacetate [ C7 H12 O5, tgt=, overall=64.31, db=64.31, CAS ID=101364-64-1, METLIN ID=87886, HMP ID=HMDB31712 ] 101364-64-1 (?-Glycerol 1,2-diacetate C7 H12 O5 193.0921 12.370386 13 HMDB31712 87886 (194.1, 31399.28)(195.1071, 4837.7)(196.1042, 590.47) 64.31 (?-Conen (?-Conen [ C13 H21 O2 P S2, tgt=, overall=59.85, db=59.85, CAS ID=, METLIN ID=86377, HMP ID=HMDB29614 ] (?-Conen C13 H21 O2 P S2 304.07 4.0630007 15 HMDB29614 86377 (327.0592, 11915.81)(328.0608, 4719.96)(305.0779, 24675.86)(306.0779, 4849.83)(307.0671, 3187.14) 59.85 (?-2-Pentylthiazolidine (?-2-Pentylthiazolidine [ C8 H17 N S, tgt=, overall=62.42, db=62.42, CAS ID=, METLIN ID=94598, HMP ID=HMDB40057 ] (?-2-Pentylthiazolidine C8 H17 N S 159.1097 5.067455 11 HMDB40057 94598 (160.1174, 185404.52)(161.1196, 19064.74) 62.42 (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne [ C17 H18, tgt=, overall=81.83, db=81.83, CAS ID=41688-30-6, METLIN ID=87533, HMP ID=HMDB31260 ] 41688-30-6 (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne C17 H18 222.1379 8.752 12 HMDB31260 87533 (223.1476, 34909.56)(224.15, 5465.43) 81.83 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol [ C22 H32 O2, tgt=, overall=93.68, db=93.68, CAS ID=50423-15-9, METLIN ID=93521, HMP ID=HMDB38908 ] 50423-15-9 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol C22 H32 O2 328.2418 16.041998 10 HMDB38908 93521 (679.4741, 36049.8)(329.2472, 137745.6)(330.2512, 40382.73)(331.2558, 8118.2)(696.4293, 4818.04) 93.68 (Z)-Tamarindienal Esi+20.671001 (Z)-Tamarindienal [ C6 H6 O3, tgt=, overall=75.44, db=75.44, CAS ID=149575-43-9, METLIN ID=88592, HMP ID=HMDB32651 ] 149575-43-9 (Z)-Tamarindienal Esi+20.671001 C6 H6 O3 148.0153 20.671001 10 HMDB32651 88592 (149.0223, 7637.52)(150.024, 531.81) 75.44 (Z)-Tamarindienal Esi+1.2446957 (Z)-Tamarindienal [ C6 H6 O3, tgt=, overall=63.58, db=63.58, CAS ID=149575-43-9, METLIN ID=88592, HMP ID=HMDB32651 ] 149575-43-9 (Z)-Tamarindienal Esi+1.2446957 C6 H6 O3 126.0292 1.2446957 23 HMDB32651 88592 (275.0485, 601614.9)(276.0567, 57614.55)(127.0368, 631694.75)(128.0406, 28329.43)(164.994, 178690.56)(291.0213, 19686.41) 63.58 (S1)-Methoxy-3-heptanethiol Esi+0.777 (S1)-Methoxy-3-heptanethiol [ C8 H18 O S, tgt=, overall=72.06, db=72.06, CAS ID=400052-49-5, METLIN ID=88407, HMP ID=HMDB32380 ] 400052-49-5 (S1)-Methoxy-3-heptanethiol Esi+0.777 C8 H18 O S 162.108 0.777 10 HMDB32380 88407 (163.1154, 136563.73)(164.1167, 17012.23) 72.06 (S1)-Methoxy-3-heptanethiol (S1)-Methoxy-3-heptanethiol [ C8 H18 O S, tgt=, overall=93.12, db=93.12, CAS ID=400052-49-5, METLIN ID=88407, HMP ID=HMDB32380 ] 400052-49-5 (S1)-Methoxy-3-heptanethiol C8 H18 O S 162.1103 7.262363 36 HMDB32380 88407 (185.0974, 204131.19)(186.1, 23488.16)(187.0998, 4779.78)(163.1165, 78447.38)(164.1199, 8975.54)(201.0687, 19368.2)(202.0687, 3155.24) 93.12 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid [ C8 H9 N O5, tgt=, overall=59.23, db=59.23, CAS ID=54836-90-7, METLIN ID=86252, HMP ID=HMDB29414 ] 54836-90-7 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid C8 H9 N O5 221.0294 8.161501 10 HMDB29414 86252 (222.036, 81186.15)(223.0389, 16435.47) 59.23 (S)-N-Methylcanadine (S)-N-Methylcanadine [ C21 H24 N O4, tgt=, overall=80.33, db=80.33, CAS ID=, KEGG ID=C02915, METLIN ID=64375 ] (S)-N-Methylcanadine C21 H24 N O4 371.1999 11.19325 12 C02915 64375 (372.2068, 138909.86)(373.2091, 41284.15)(374.2131, 5558.34) 80.33 (S)-3-Methylthiohexyl butyrate (S)-3-Methylthiohexyl butyrate [ C11 H22 O2 S, tgt=, overall=71.69, db=71.69, CAS ID=145937-80-0, METLIN ID=93557, HMP ID=HMDB38946 ] 145937-80-0 (S)-3-Methylthiohexyl butyrate C11 H22 O2 S 218.1319 1.1715384 13 HMDB38946 93557 (219.1407, 243860.7)(220.1423, 32583.76) 71.69 (R)-Stearoylcarnitine (R)-Stearoylcarnitine [ C25 H50 N O4, tgt=, overall=55.48, db=55.48, Lipid ID=LMFA07070008, CAS ID=, METLIN ID=46553 ] (R)-Stearoylcarnitine C25 H50 N O4 427.3644 14.4279995 10 LMFA07070008 46553 (450.3549, 131789.6)(451.3584, 39147.02)(428.3699, 2247246.0)(429.3769, 351050.9)(430.3807, 73401.8)(431.3846, 11324.25)(466.3293, 41637.53)(467.3318, 14540.78) 55.48 (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin [ C38 H46 O8, tgt=, overall=81.11, db=81.11, CAS ID=142628-36-2, METLIN ID=93667, HMP ID=HMDB39061 ] 142628-36-2 (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin C38 H46 O8 630.322 16.540003 10 HMDB39061 93667 (631.33, 148911.69)(632.332, 51825.85)(633.3343, 11577.88) 81.11 (R)-(+)-2-Pyrrolidone-5-carboxylic acid Esi+0.8976667 (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, tgt=, overall=67.17, db=67.17, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid Esi+0.8976667 C5 H7 N O3 129.0418 0.8976667 15 HMDB00805 C02237 63632 (152.0311, 31963.27)(130.0492, 344426.94)(131.0487, 34489.73) 67.17 (R)-(+)-2-Pyrrolidone-5-carboxylic acid (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, tgt=, overall=67.17, db=67.17, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid C5 H7 N O3 129.0421 0.90600014 12 HMDB00805 C02237 63632 (152.0317, 38194.2)(281.0799, 3230.4)(130.0492, 344426.94)(131.0487, 34489.73) 67.17 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) Esi+8.097638 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) [ C38 H34 N4 O6, tgt=, overall=91.58, db=91.58, CAS ID=175702-01-9, METLIN ID=95827, HMP ID=HMDB41431 ] 175702-01-9 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) Esi+8.097638 C38 H34 N4 O6 659.2745 8.097638 25 HMDB41431 95827 (660.2798, 36307.38)(661.2834, 14891.97)(662.2843, 4672.86) 91.58 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) [ C38 H34 N4 O6, tgt=, overall=79.71, db=79.71, CAS ID=175702-01-9, METLIN ID=95827, HMP ID=HMDB41431 ] 175702-01-9 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) C38 H34 N4 O6 664.2274 8.098142 21 HMDB41431 95827 (665.2337, 59659.14)(666.2372, 20698.49)(667.2408, 5593.56) 79.71 (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol [ C19 H20 O, tgt=, overall=60.66, db=60.66, CAS ID=152323-34-7, METLIN ID=95346, HMP ID=HMDB40893 ] 152323-34-7 (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol C19 H20 O 264.1542 8.360001 12 HMDB40893 95346 (265.1617, 58981.14)(266.1609, 12474.86) 60.66 (E)-Avenanthramide D (E)-Avenanthramide D [ C16 H13 N O4, tgt=, overall=78.14, db=78.14, CAS ID=, METLIN ID=93554, HMP ID=HMDB38943 ] (E)-Avenanthramide D C16 H13 N O4 283.0893 4.4210005 10 HMDB38943 93554 (284.0918, 91761.26)(285.0978, 14502.19) 78.14 (Ac)2-L-Lys-D-Ala (Ac)2-L-Lys-D-Ala [ C13 H23 N3 O5, tgt=, overall=88.63, db=88.63, KEGG ID=C02487, METLIN ID=65775 ] (Ac)2-L-Lys-D-Ala C13 H23 N3 O5 301.1613 5.4165716 21 C02487 65775 (324.1445, 9035.9)(325.1592, 680.63)(302.1727, 125547.81)(303.1754, 23923.78)(304.1782, 3663.01) 88.63 (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione [ C10 H12 O4, tgt=, overall=83.11, db=83.11, METLIN ID=96313 ] (7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione C10 H12 O4 196.0743 0.66800004 10 96313 (219.0633, 266116.88)(220.0656, 22970.41)(197.0832, 206647.73)(198.0859, 21829.47)(235.0355, 51767.51) 83.11 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one [ C29 H46 O2, tgt=, overall=40.19, db=40.19, CAS ID=36450-01-8, METLIN ID=93999, HMP ID=HMDB39425 ] 36450-01-8 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one C29 H46 O2 426.3536 22.62491 32 HMDB39425 93999 (427.3604, 13755.94)(428.3643, 6897.36) 40.19 (6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct (6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct [ C35 H49 N3 O3, tgt=, overall=67.55, db=67.55, Lipid ID=LMST03020537, METLIN ID=42465 ] (6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct C35 H49 N3 O3 559.3781 23.087858 14 LMST03020537 42465 (560.3858, 23380.0)(561.3899, 10379.32) 67.55 (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate [ C21 H32 N7 O18 P3, tgt=, overall=55.14, db=55.14, KEGG ID=C04899, METLIN ID=66276 ] (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate C21 H32 N7 O18 P3 763.1045 3.1830003 10 C04899 66276 (786.0974, 10838.45)(764.1073, 14830.13)(765.1095, 11379.56) 55.14 (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester Esi+17.071 (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester [ C33 H44 N2 O8, tgt=, overall=88.72, db=88.72, CAS ID=, METLIN ID=6668, HMP ID=HMDB02406 ] (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester Esi+17.071 C33 H44 N2 O8 613.3326 17.071 10 HMDB02406 6668 (614.3408, 255877.08)(615.3443, 93581.27)(616.3478, 20518.03)(617.3429, 3257.17) 88.72 (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester [ C33 H44 N2 O8, tgt=, overall=78.82, db=78.82, CAS ID=, METLIN ID=6668, HMP ID=HMDB02406 ] (5b,7a,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester C33 H44 N2 O8 613.3335 16.537998 10 HMDB02406 6668 (614.3405, 370270.44)(615.3429, 121463.41)(616.3441, 28513.39)(617.3328, 4759.27)(1228.6722, 4760.58) 78.82 (4OH,8Z,t18:1) sphingosine 12.047142 (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, tgt=, overall=59.43, db=59.43, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine 12.047142 C18 H37 N O3 315.2759 12.047142 14 LMSP01080009 53909 (338.2703, 103914.98)(339.2708, 25354.82)(340.2738, 3607.65)(316.2867, 4832588.5)(317.2937, 549971.44)(318.2962, 82816.09)(319.2982, 7187.04)(354.2375, 2025.0) 59.43 (4OH,8Z,t18:1) sphingosine (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, tgt=, overall=53.00, db=53.00, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine C18 H37 N O3 315.2797 11.826999 10 LMSP01080009 53909 (338.2694, 66566.71)(339.2723, 19035.29)(316.2873, 3801228.0)(317.2944, 431741.4)(318.2962, 54651.49)(319.2936, 5862.51) 53 (3xi,6xi)-Cyclo(alanylvalyl) (3xi,6xi)-Cyclo(alanylvalyl) [ C8 H14 N2 O2, tgt=, overall=56.36, db=56.36, CAS ID=, METLIN ID=89623, HMP ID=HMDB33926 ] (3xi,6xi)-Cyclo(alanylvalyl) C8 H14 N2 O2 170.1052 1.0645624 16 HMDB33926 89623 (193.0967, 35614.66)(363.1927, 3691.0)(171.1102, 1391747.8)(172.1154, 85693.5)(379.2031, 6155.25)(209.0751, 2099.83)(341.2065, 1571.91) 56.36 (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol [ C29 H48 O4, tgt=, overall=51.57, db=51.57, CAS ID=243449-55-0, METLIN ID=89434, HMP ID=HMDB33634 ] 243449-55-0 (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol C29 H48 O4 460.3582 21.449999 10 HMDB33634 89434 (483.3469, 5214.98)(484.3506, 2499.0)(461.3612, 2753.48) 51.57 (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside [ C38 H62 O12, tgt=, overall=60.19, db=60.19, CAS ID=178062-95-8, METLIN ID=90646, HMP ID=HMDB35346 ] 178062-95-8 (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside C38 H62 O12 710.4236 22.11275 12 HMDB35346 90646 (356.2209, 3103.56)(711.4333, 21734.06)(712.4315, 13682.12)(713.4273, 4755.24) 60.19 (3Z)-Phytochromobilin (3Z)-Phytochromobilin [ C33 H36 N4 O6, tgt=, overall=98.71, db=98.71, CAS ID=, KEGG ID=C05913, METLIN ID=63938 ] (3Z)-Phytochromobilin C33 H36 N4 O6 584.2629 20.446165 36 C05913 63938 (607.2528, 14060.7)(608.255, 5282.13)(609.2591, 1818.26)(585.2701, 43916.29)(586.274, 16068.29)(587.2769, 3318.28)(623.2268, 2449.64)(624.2322, 1110.05) 98.71 (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid [ C17 H30 O7, tgt=, overall=87.33, db=87.33, Lipid ID=LMFA01170075, KEGG ID=C04529, METLIN ID=45918 ] (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid C17 H30 O7 346.1996 1.4033335 18 C04529 LMFA01170075 45918 (347.2072, 45364.02)(348.2095, 10748.45)(349.2064, 2716.68) 87.33 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne Esi+1.7902498 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne [ C13 H10, tgt=, overall=66.15, db=66.15, CAS ID=126381-91-7, METLIN ID=93705, HMP ID=HMDB39104 ] 126381-91-7 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne Esi+1.7902498 C13 H10 166.0789 1.7902498 20 HMDB39104 93705 (189.0708, 80942.23)(190.0705, 27924.0)(167.0858, 2238760.8)(168.0909, 94774.05)(205.0364, 7014.53) 66.15 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne [ C13 H10, tgt=, overall=66.53, db=66.53, CAS ID=126381-91-7, METLIN ID=93705, HMP ID=HMDB39104 ] 126381-91-7 (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne C13 H10 166.08 1.7999997 13 HMDB39104 93705 (189.0693, 103049.91)(190.0587, 3252.16)(167.085, 2485290.0)(168.0899, 113697.97) 66.53 (3-Aminopropoxy)guanidine Esi+6.7845 (3-Aminopropoxy)guanidine [ C4 H12 N4 O, tgt=, overall=69.38, db=69.38, CAS ID=97091-01-5, METLIN ID=93819, HMP ID=HMDB39228 ] 97091-01-5 (3-Aminopropoxy)guanidine Esi+6.7845 C4 H12 N4 O 154.0836 6.7845 12 HMDB39228 93819 (155.091, 54432.33)(156.092, 7492.63) 69.38 (3-Aminopropoxy)guanidine (3-Aminopropoxy)guanidine [ C4 H12 N4 O, tgt=, overall=65.97, db=65.97, CAS ID=97091-01-5, METLIN ID=93819, HMP ID=HMDB39228 ] 97091-01-5 (3-Aminopropoxy)guanidine C4 H12 N4 O 154.0838 10.704001 10 HMDB39228 93819 (155.0909, 72938.73)(156.093, 11628.92) 65.97 (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one [ C21 H34 O2, tgt=, overall=88.42, db=88.42, CAS ID=, METLIN ID=91767, HMP ID=HMDB36740 ] (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one C21 H34 O2 318.2551 20.14015 33 HMDB36740 91767 (160.1332, 485.57)(319.2614, 19735.39)(320.2655, 5343.43)(321.2701, 932.23) 88.42 (24R)-1?,25-dihydroxy-24-methylvitamin D3 /(24R)-1?,25-dihydroxy-24-methylcholecalciferol (24R)-1?,25-dihydroxy-24-methylvitamin D3 /(24R)-1?,25-dihydroxy-24-methylcholecalciferol [ C28 H46 O3, tgt=, overall=89.49, db=89.49, Lipid ID=LMST03020367, METLIN ID=42300 ] (24R)-1?,25-dihydroxy-24-methylvitamin D3 /(24R)-1?,25-dihydroxy-24-methylcholecalciferol C28 H46 O3 430.3462 22.540249 36 LMST03020367 42300 (453.3332, 12763.32)(454.3383, 4150.45)(455.3378, 1678.5)(883.6775, 1416.92)(431.3538, 19310.2)(432.3552, 6139.02)(433.3552, 1227.23) 89.49 (1(10)E,4a,5E)-1(10),5-Germacradiene-12-acetoxy-4,11-diol (1(10)E,4a,5E)-1(10),5-Germacradiene-12-acetoxy-4,11-diol [ C17 H28 O4, tgt=, overall=72.29, db=72.29, CAS ID=143305-08-2, METLIN ID=93441, HMP ID=HMDB38798 ] 143305-08-2 (1(10)E,4a,5E)-1(10),5-Germacradiene-12-acetoxy-4,11-diol C17 H28 O4 313.2243 8.931 10 HMDB38798 93441 (314.2324, 38704.76)(315.2339, 10052.04) 72.29 (+/-)-6-Acetonyldihydrochelerythrine (+/-)-6-Acetonyldihydrochelerythrine [ C24 H23 N O5, tgt=, overall=61.35, db=61.35, KEGG ID=C12200, METLIN ID=69364 ] (+/-)-6-Acetonyldihydrochelerythrine C24 H23 N O5 405.1571 6.6050005 10 C12200 69364 (203.5818, 488.62)(406.1654, 47855.18)(407.1753, 15951.65)(408.1843, 2420.37) 61.35 (+)-Syringaresinol O-beta-D-glucoside (+)-Syringaresinol O-beta-D-glucoside [ C28 H36 O13, tgt=, overall=93.22, db=93.22, CAS ID=7374-79-0, KEGG ID=C10890, METLIN ID=68660 ] 7374-79-0 (+)-Syringaresinol O-beta-D-glucoside C28 H36 O13 580.2166 8.066599 25 C10890 68660 (581.2216, 170935.28)(582.2246, 49333.05)(583.2323, 13285.13) 93.22 (+)-Quebrachidine (+)-Quebrachidine [ C21 H24 N2 O3, tgt=, overall=86.46, db=86.46, CAS ID=21641-60-1, METLIN ID=86939, HMP ID=HMDB30390 ] 21641-60-1 (+)-Quebrachidine C21 H24 N2 O3 352.1767 4.401592 22 HMDB30390 86939 (177.0981, 6366.72)(177.5964, 423.35)(353.1841, 84285.98)(354.1875, 20416.73)(355.1847, 3561.61) 86.46 METABOLITES_END #END