#METABOLOMICS WORKBENCH pramodwangikar_20200103_031934 DATATRACK_ID:1886 STUDY_ID:ST001298 ANALYSIS_ID:AN002162 PROJECT_ID:PR000879 VERSION 1 CREATED_ON January 7, 2020, 2:46 pm #PROJECT PR:PROJECT_TITLE Metabolome Profiling of Synechococcus elongatus PCC 11801 strains engineered for PR:PROJECT_TITLE Succinate Production PR:PROJECT_TYPE Measurement of relative metabolite pools of wild type and engineered PR:PROJECT_TYPE Synechococcus elongatus PCC 11801 strains PR:PROJECT_SUMMARY Experiments to measure relative metabolite pools of wild type Synechococcus PR:PROJECT_SUMMARY elongatus PCC 11801 and its recombinants producing succinate. The wild type and PR:PROJECT_SUMMARY the engineered strains producing succinate were cultivated at 1% CO2 and their PR:PROJECT_SUMMARY metabolome data was collected in three biological and three technical replicates PR:PROJECT_SUMMARY (n=9). The study aims to find metabolomics changes between the wild type and the PR:PROJECT_SUMMARY engineered to identify potential rate-limiting steps that be used as targets for PR:PROJECT_SUMMARY improved production. PR:INSTITUTE Indian Institute of Technology Bombay (IIT Bombay) PR:DEPARTMENT Department of Chemical Engineering PR:LABORATORY Bio systems Engineering Lab PR:LAST_NAME Wangikar PR:FIRST_NAME Pramod P PR:ADDRESS Department of Chemical Engineering, IIT Bombay, Powai, Mumbai, Maharashtra, PR:ADDRESS India - 400076 PR:EMAIL wangikar@iitb.ac.in PR:PHONE +91 (22) 2576 7232 PR:FUNDING_SOURCE Department of Biotechnology (DBT), PAN-IIT Centre for Bioenergy (Grant No: PR:FUNDING_SOURCE BT/EB/PAN IIT/2012) #STUDY ST:STUDY_TITLE Metabolome Profiling of Synechococcus elongatus PCC 11801 strains engineered for ST:STUDY_TITLE Succinate Production ST:STUDY_TYPE Measurement of relative metabolite pools of wild type and engineered ST:STUDY_TYPE Synechococcus elongatus PCC 11801 strains using Isotopic Ratio Method ST:STUDY_SUMMARY Experiments to measure relative metabolite pools of wild type Synechococcus ST:STUDY_SUMMARY elongatus PCC 11801 and its recombinants producing succinate. The wild type and ST:STUDY_SUMMARY the engineered strains producing succinate were cultivated at 1% CO2 and their ST:STUDY_SUMMARY metabolome data was collected in three biological and three technical replicates ST:STUDY_SUMMARY (n=9). The study aims to find metabolomics changes between the wild type and the ST:STUDY_SUMMARY engineered to identify potential rate-limiting steps that be used as targets for ST:STUDY_SUMMARY improved production. ST:INSTITUTE Indian Institute of Technology Bombay (IIT Bombay) ST:DEPARTMENT Department of Chemical Engineering ST:LABORATORY Bio systems Engineering Lab ST:LAST_NAME Wangikar ST:FIRST_NAME Pramod P ST:ADDRESS Department of Chemical Engineering, IIT Bombay, Powai, Mumbai, Maharashtra, ST:ADDRESS India - 400076 ST:EMAIL wangikar@iitb.ac.in ST:PHONE 22254215 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Synechococcus elongatus PCC 11801 SU:TAXONOMY_ID 2219813 #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 - WT BR1-1 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR1 IS IDA-1 SUBJECT_SAMPLE_FACTORS - WT BR1-2 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR1 IS IDA-2 SUBJECT_SAMPLE_FACTORS - WT BR1-3 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR1 IS IDA-3 SUBJECT_SAMPLE_FACTORS - WT BR2-1 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR2 IS IDA-1 SUBJECT_SAMPLE_FACTORS - WT BR2-2 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR2 IS IDA-2 SUBJECT_SAMPLE_FACTORS - WT BR2-3 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR2 IS IDA-3 SUBJECT_SAMPLE_FACTORS - WT BR3-1 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR3 IS IDA-1 SUBJECT_SAMPLE_FACTORS - WT BR3-2 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR3 IS IDA-2 SUBJECT_SAMPLE_FACTORS - WT BR3-3 Genotype:Wild type RAW_FILE_NAME=11801 1PC KS BR3 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA2 BR1-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR1 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA2 BR1-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR1 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA2 BR1-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR1 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA2 BR2-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR2 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA2 BR2-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR2 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA2 BR2-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR2 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA2 BR3-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR3 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA2 BR3-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR3 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA2 BR3-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR RAW_FILE_NAME=11801 SA2 2-GENE BR3 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA3 BR1-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR1 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA3 BR1-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR1 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA3 BR1-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR1 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA3 BR2-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR2 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA3 BR2-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR2 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA3 BR2-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR2 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA3 BR3-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR3 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA3 BR3-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR3 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA3 BR3-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR RAW_FILE_NAME=11801 SA2 3-GENE BR3 IS IDA-3 SUBJECT_SAMPLE_FACTORS - WT EP BR1-1 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR1 IS IDA-1 SUBJECT_SAMPLE_FACTORS - WT EP BR1-2 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR1 IS IDA-2 SUBJECT_SAMPLE_FACTORS - WT EP BR1-3 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR1 IS IDA-3 SUBJECT_SAMPLE_FACTORS - WT EP BR2-1 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR2 IS IDA-1 SUBJECT_SAMPLE_FACTORS - WT EP BR2-2 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR2 IS IDA-2 SUBJECT_SAMPLE_FACTORS - WT EP BR2-3 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR2 IS IDA-3 SUBJECT_SAMPLE_FACTORS - WT EP BR3-1 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR3 IS IDA-1 SUBJECT_SAMPLE_FACTORS - WT EP BR3-2 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR3 IS IDA-2 SUBJECT_SAMPLE_FACTORS - WT EP BR3-3 Genotype:Wild type RAW_FILE_NAME=11801 EP 1PC KS BR3 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA7 BR1-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR1 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA7 BR1-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR1 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA7 BR1-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR1 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA7 BR2-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR2 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA7 BR2-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR2 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA7 BR2-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR2 IS IDA-3 SUBJECT_SAMPLE_FACTORS - SA7 BR3-1 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR3 IS IDA-1 SUBJECT_SAMPLE_FACTORS - SA7 BR3-2 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR3 IS IDA-2 SUBJECT_SAMPLE_FACTORS - SA7 BR3-3 Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RAW_FILE_NAME=11801 SBPase EP 1PC KS BR3 IS IDA-3 #COLLECTION CO:COLLECTION_SUMMARY The experiment was conducted in a shaker maintained at a temperature of 38°C, CO:COLLECTION_SUMMARY 1% CO2, and 120 rpm. The cells were grown in 100 ml shake flasks with 20 ml CO:COLLECTION_SUMMARY culture volume and the samples for metabolomics analysis were collected at a CO:COLLECTION_SUMMARY metabolic steady-state (OD 730 nm = 0.6). Samples were quenched with methanol CO:COLLECTION_SUMMARY and extracted using the methanol-chloroform-water method. Extracts were stored CO:COLLECTION_SUMMARY at -80°C till LCMS analysis. LCMS analysis was done in the negative ion mode CO:COLLECTION_SUMMARY using information-dependent acquisition (IDA) method. CO:SAMPLE_TYPE Bacterial cells CO:COLLECTION_TUBE_TEMP 4 degree centrigrade #TREATMENT TR:TREATMENT_SUMMARY The metabolites were extracted using a methanol-chloroform-water method TR:TREATMENT_SUMMARY described in the "Metabolite Extraction Protocol" file of the collection data. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY One aliquot of the metabolite extract of each sample were reconstituted in SP:SAMPLEPREP_SUMMARY 100µL 50:50 methanol-water and filtered using nylon syringe filters to remove SP:SAMPLEPREP_SUMMARY any particulate matter. The metabolite extract of each test sample was mixed SP:SAMPLEPREP_SUMMARY with equal volume of an extract of the PCC 11801 WT biomass that is fully SP:SAMPLEPREP_SUMMARY labeled with 13C isotopic carbon by growing for ~5 generations in the presence SP:SAMPLEPREP_SUMMARY of NaH13CO3 in modified BG-11 medium. 13C-labeled biomass of PCC 11801 that SP:SAMPLEPREP_SUMMARY acted as an internal standard. The injection volume was 6 µL. The peak areas SP:SAMPLEPREP_SUMMARY corresponding to the 12C and 13C monoisotopic peak for the metabolites of SP:SAMPLEPREP_SUMMARY interest were quantified using MultiQuant 3.0.1 (SCIEX, Framingham, MA). The SP:SAMPLEPREP_SUMMARY relative quantification of metabolites was done using isotopic ratio method by SP:SAMPLEPREP_SUMMARY normalizing area under the peak for monoisotopic m/z of a particular metabolite SP:SAMPLEPREP_SUMMARY by its respective highest possible isotopologue present in the internal standard SP:SAMPLEPREP_SUMMARY giving area ratio. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Phenomenex Synergi Hydro RP 100 A (100 x 2mm, 2.5um) CH:FLOW_GRADIENT The gradient method used is as follows: 0% B (0.01 min), 0% B (2 min), 35% B (8 CH:FLOW_GRADIENT min), 35% B (10.5 min), 90% B (15.50 min), 90% B (20.5 min), 0% B (22 min), and CH:FLOW_GRADIENT 0% B (30 min) CH:FLOW_RATE 0.3 mL/minute CH:SOLVENT_A 10 mM tributylamine + 15mM acetic acid in water CH:SOLVENT_B 100% Methanol #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The peak areas corresponding to the 12C and 13C monoisotopic peak for the MS:MS_COMMENTS metabolites of interest were quantified using MultiQuant 3.0.1 (SCIEX, MS:MS_COMMENTS Framingham, MA). The relative quantification of metabolites was done using MS:MS_COMMENTS isotopic ratio method by normalizing area under the peak for monoisotopic m/z of MS:MS_COMMENTS a particular metabolite by its respective highest possible isotopologue present MS:MS_COMMENTS in the internal standard giving area ratio. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area Ratio MS_METABOLITE_DATA_START Samples WT BR1-1 WT BR1-2 WT BR1-3 WT BR2-1 WT BR2-2 WT BR2-3 WT BR3-1 WT BR3-2 WT BR3-3 SA2 BR1-1 SA2 BR1-2 SA2 BR1-3 SA2 BR2-1 SA2 BR2-2 SA2 BR2-3 SA2 BR3-1 SA2 BR3-2 SA2 BR3-3 SA3 BR1-1 SA3 BR1-2 SA3 BR1-3 SA3 BR2-1 SA3 BR2-2 SA3 BR2-3 SA3 BR3-1 SA3 BR3-2 SA3 BR3-3 WT EP BR1-1 WT EP BR1-2 WT EP BR1-3 WT EP BR2-1 WT EP BR2-2 WT EP BR2-3 WT EP BR3-1 WT EP BR3-2 WT EP BR3-3 SA7 BR1-1 SA7 BR1-2 SA7 BR1-3 SA7 BR2-1 SA7 BR2-2 SA7 BR2-3 SA7 BR3-1 SA7 BR3-2 SA7 BR3-3 Factors Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:Wild type Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR Genotype:△DOP62_03525 PpsbaI OgdA PpsbaIII SsaD Pcpcb300 PEPC SmR , DDOP62_03790 Prbcl400 gltA Prbcl400 SBPase/FBPase KanR RuBP 1.36 1.3 1.36 1.34 1.45 1.32 1.61 1.62 1.51 1.61 1.55 1.34 1.02 1.06 1.02 0.8 0.77 0.84 1.29 1.27 1.29 1.05 0.95 0.93 1.63 1.53 1.57 0.8107 0.8499 0.8469 0.8244 0.8613 0.8341 0.8637 0.8384 0.7833 1.423 1.426 1.456 1.502 1.47 1.471 1.717 1.768 1.775 3PGA 1.23 1.21 1.24 1.22 1.18 1.22 1.35 1.38 1.35 1.36 1.37 1.37 1.14 1.1 1.12 1.1 1.09 1.14 1.24 1.21 1.22 0.92 0.91 0.93 1.23 1.23 1.22 0.7514 0.731 0.7729 0.7506 0.7395 0.734 0.7072 0.7102 0.6949 0.5813 0.5863 0.5786 0.366 0.3653 0.3647 0.4387 0.4482 0.4454 FBP 1.66 1.73 1.25 1.63 1.22 1.79 2.09 2.36 1.97 2.52 2.33 2.3 1.63 1.73 1.84 2.15 1.85 1.85 1.79 1.93 1.2 1.72 1.92 1.79 2.31 2.61 2.44 1.159 1.216 1.072 1.021 0.04276 1.019 1.165 1.144 1.181 1.267 1.124 1.212 0.6743 0.6479 0.6724 0.9236 1.02 0.9174 F6P 1.38 1.61 1.73 1.73 1.68 1.76 2.14 2.22 2.16 1.95 1.81 1.91 1.49 1.59 1.7 1.58 1.78 1.68 1.54 1.61 1.48 1.46 1.28 1.4 1.61 1.5 1.33 1.466 1.66 1.307 1.467 2.145 1.677 1.862 2.146 1.976 1.72 1.735 1.613 1.199 1.058 1.14 1.313 1.403 1.75 SBP 1.19 0.95 0.97 0.74 0.84 0.68 2.25 2.21 2.31 2.72 2.9 2.6 1.82 2.04 2.5 2.41 2.28 3.24 1.2 1.18 1.22 2.42 2.09 2.04 3 2.69 3.04 0.1081 0.1101 0.1046 0.07719 0.08669 0.08163 0.08307 0.08156 0.07346 0.05598 0.05616 0.05955 0.01956 0.01623 0.01909 0.02673 0.02411 0.0284 S7P 1.96 2.11 1.89 1.98 2.18 2.05 2.52 2.44 2.57 1.56 1.64 1.55 1.43 1.4 1.48 1.22 1.28 1.19 1.59 1.54 1.59 1.16 1.12 1.14 1.61 1.49 1.65 0.7273 0.7599 0.8423 0.7654 0.8005 0.8836 0.8872 0.8399 0.7996 1.149 1.116 1.097 1.183 1.199 1.245 1.361 1.404 1.383 G6P 1.69 1.24 1.63 1.56 1.73 1.64 2.14 2.15 1.93 1.77 1.79 1.66 1.6 1.61 1.68 1.47 1.4 1.48 1.56 1.42 1.41 1.33 1.32 1.34 1.57 1.51 1.65 1.842 1.721 1.827 1.581 1.735 1.708 1.657 1.721 1.673 1.281 1.586 1.574 1.008 1.062 1.026 1.325 1.3 1.268 6PG 0.89 1.03 0.82 1.17 1.22 1.13 1.04 1.1 1.02 1.74 1.71 1.77 1.11 1.17 1.02 1.71 1.67 1.77 2.98 2.79 2.88 1.24 1.3 1.21 1.31 1.36 1.21 0.1232 0.1313 0.1376 0.1569 0.1464 0.1687 0.1717 0.1726 0.1716 0.007797 0.008848 0.009711 0.008568 0.005983 0.007454 0.009565 0.01173 0.01259 PEP 0.82 0.83 0.91 0.66 0.74 0.69 0.66 0.62 0.66 0.81 0.8 0.89 0.66 0.62 0.62 0.6 0.65 0.67 0.95 1.05 0.99 0.82 0.87 0.85 0.67 0.7 0.81 0.4053 0.4041 0.4051 0.3479 0.3362 0.324 0.2708 0.3062 0.2662 0.2998 0.2826 0.3069 0.176 0.1864 0.1766 0.1653 0.1709 0.1563 3-OXOHEXANOYL CoA 3.81 5.01 4.88 5.73 6.23 6.66 3.67 8.53 5.93 8.33 6.91 11.04 5.01 6.01 5.44 8.53 6.81 15.15 9.02 11.4 10.86 4.79 7.23 5.69 5.66 8 6.22 6775 8105 7134 7955 8518 9241 8990 8682 8688 5194 5873 5647 3239 3970 4353 3161 2734 2536 ACETYL CoA 8.8 9.18 14.34 8.12 11.07 9.23 6.32 8.47 7.89 9.07 11.96 12.09 13.61 8.92 10.28 10.18 12.31 12.31 16.39 16.22 16.38 11.62 11.92 14.05 12.73 14.28 20.15 11.51 12.46 15.03 10.31 12.34 13.38 11.73 12.45 9.796 19.79 14.76 22.76 13.81 16.71 21.52 16.8 20.23 23.7 SUCCINATE 1.8 1.87 1.94 2.31 1.95 2.3 2.76 2.63 2.09 1.85 2.14 1.84 1.8 2.15 2.07 2.13 1.99 2.98 1.67 1.41 2.53 1.3 1.52 1.23 1.55 2.09 2.18 1.082 1.432 1.257 1.14 1.315 1.229 1.029 1.117 0.7364 1.572 1.294 1.599 1.022 1.018 1.26 1.154 1.114 1.248 SUCROSE-6-P 2.21 2.3 2.1 1.71 1.83 1.76 2.34 2.39 2.29 1.26 1.34 1.24 1.16 1.25 1.2 1.08 1 0.91 1.59 1.49 1.59 0.89 0.96 0.92 1.38 1.22 1.35 3.168 2.772 2.281 2.355 3.122 2.378 2.806 2.241 2.285 2.099 2.039 1.947 3.312 3.657 3.064 2.03 2.113 1.886 SUCROSE 0.9 0.88 0.85 0.87 0.87 0.86 0.83 0.85 0.84 0.63 0.64 0.63 0.56 0.53 0.56 0.5 0.5 0.48 0.84 0.82 0.85 0.58 0.57 0.57 0.7 0.71 0.69 1.481 1.356 1.507 1.136 1.308 1.314 1.548 1.421 1.441 1.039 1.087 1.088 1.141 1.144 1.093 1.077 1.066 1.175 ADP-glucose 6.33 3.73 5.44 5 3.98 4.56 6.67 5.85 4.77 15.38 19.37 16.99 11.25 11.31 12.63 10.9 7.99 11.45 11.15 10.08 12.52 9.14 9 7.19 8.47 9.77 7.55 9.162 4.394 9.455 9.875 5.892 7.703 8.951 9.159 6.084 90.96 112.4 139.9 111.9 157.1 83.09 68.68 96.5 107.7 UDP-glucose 4.85 3.95 3.61 3.95 4.22 3.64 4.68 3.75 4.13 11.43 13.32 10.49 8.19 8.07 10.31 9.62 7.1 7.51 6.79 6.92 8.36 6.35 6.76 5.72 5.71 6.51 6.04 3.826 3.129 4.334 3.725 3.177 4.102 4.396 3.897 2.895 3.567 4.705 4.363 3.874 6.299 3.118 3.78 4.532 5.035 UDP-Glucuronate 4.65 3.16 3.46 4.07 3.16 3.14 4.01 4.52 3.6 10.6 10.52 12.03 7.05 11.06 8.52 7.57 6.66 5.59 6.62 4.67 6.34 6.53 5.58 4.25 4.25 5.24 4.32 4.055 2.4 3.493 3.462 2.366 3.7 2.507 2.462 2.588 3.425 5.755 4.574 4.168 4.008 2.8 2.47 2.564 3.324 UDP-Xylose 2.73 2.37 2.33 2.29 2.42 2.22 2.77 2.48 2.51 5.03 5.85 4.97 4.04 4.1 4.56 4.38 3.83 3.91 3.32 3.33 3.88 2.53 3.17 2.53 3.16 3.09 2.96 2.969 2.474 3.117 2.862 2.747 3.197 3.105 2.954 2.466 2.677 2.862 3.07 2.342 3.652 2.381 2.465 2.692 3.291 UDP-NAc-glucosamine 8.57 9.14 9.03 10.22 9.9 10.26 7.72 9.05 8.98 9.43 9.7 9.49 8.45 8.44 8.57 9.4 9.2 9.75 10.17 10.48 10.77 9.55 9.89 9.7 7.88 7.33 8.2 15.78 10.56 18.68 14.2 11.6 18.44 16.9 14.25 8.877 12.45 17.91 16.38 11.13 22.21 8.692 13.31 18.12 24.15 UDP-NAc-muraminate 21.79 19.41 35.75 21 23.42 32.31 15.57 38.01 23.98 78.27 44.75 101.65 31.63 23.87 38.56 26.82 38.56 46.06 37.17 43.08 55.22 41.69 33.76 67.67 24.48 26.42 39.98 50110 67040 63560 57580 54950 57610 59340 53040 52950 38930 40370 40430 19240 20260 24720 19890 17370 19790 dTDP-Rhamnose 5.82 3.91 5.11 5.54 4.53 4.76 5.21 4.82 4.17 19.33 18.04 16.01 11.89 10.62 11.24 10.72 10.49 9.28 10.79 10.02 10.91 11.84 10.37 7.64 9.39 9.63 7.18 3.404 2.434 3.831 3.6 3.107 3.214 3.523 3.193 2.782 5.71 5.441 8.035 4.41 6.105 3.599 4.103 4.799 5.464 GDP-Fucose 0.65 0.69 0.64 0.69 0.69 0.77 0.66 0.79 0.64 0.83 0.8 0.78 0.82 0.81 0.82 0.74 0.77 0.8 0.76 0.9 0.83 0.82 0.85 0.78 0.78 0.73 0.75 0.8614 0.8448 0.7705 0.8131 0.8632 0.8281 0.8659 0.859 0.8723 0.5983 0.7017 0.5611 0.5729 0.7369 0.7595 0.6204 0.6279 0.5976 GDP-Mannose 4.04 3.31 3.33 3.62 4.31 3.24 4.96 3.68 3.83 10.92 13.18 12.74 9.22 8.78 11.28 10.65 8.3 7.18 5.83 6.82 8.24 5.39 10.04 4.88 5.47 7.39 7.1 3.671 2.558 3.708 3.279 2.463 3.675 3.672 3.12 2.34 3.636 4.255 4.1 3.202 5.888 2.849 3.11 4.25 5.161 CMP-NAc-neuraminic acid 2.24 2.71 5.84 2.72 2.78 2.9 2.28 2.94 3.07 2.56 2.75 2.99 2.53 2.7 2.71 2.82 3.22 3.01 2.96 3.32 3.14 3.01 2.9 3.1 3.03 3.35 3.22 10.89 8.71 20.14 12.85 8.501 12.52 18.48 12.31 10.23 20.86 21.51 23.08 18.06 25.87 15.94 15.15 18.56 38.33 ADP-ribose 1,2 cyclic P 6.3 4.15 4.96 5.13 4.78 5.16 5.93 6.1 5.73 20.59 13.53 18.37 9.9 9.49 10.33 9.93 9.44 9.03 11.19 9.65 10.34 8.34 9.41 8.36 10.32 8.03 8.15 6.133 3.712 5.429 6.304 5.442 5.596 5.916 5.641 4.007 5.013 6.523 5.764 9.801 7.668 3.636 4.548 7.196 8.247 ASP 1.17 1.44 1.45 1.39 1.54 1.63 1.44 1.72 1.76 1.12 1.43 1.52 1.07 1.26 1.35 1.24 1.18 1.47 1.18 1.52 1.5 1.01 1.23 1.27 1.14 1.38 1.4 0.7936 1.584 1.413 0.9976 0.9554 0.9694 1.142 0.9643 1.02 0.8766 1.188 1.066 0.7043 0.8761 0.8824 0.8683 0.9849 0.8996 GLU 1.02 1.01 1.04 1.01 0.99 0.98 1.1 1.19 1.14 1.07 1.07 1.04 0.97 1.01 1.01 0.99 0.97 0.97 1.19 1.15 1.15 0.88 0.87 0.89 1.09 1.07 1.1 1.131 1.145 1.147 1.045 1.066 0.9413 1.126 1.035 0.9913 0.7211 0.7265 0.7121 0.5278 0.5231 0.4909 0.6256 0.6334 0.5648 GLN 1.19 1.25 1.26 1.04 1.05 1.19 1.28 1.35 1.2 0.98 1.15 1.1 0.96 1.04 1.11 1.06 1.19 0.77 1.12 1.08 1.1 0.75 0.94 0.8 0.77 1.04 1.11 1.067 0.8517 0.7124 0.7643 1.511 0.8436 0.7516 0.5182 1.526 0.8235 1.164 0.8834 0.9309 0.9163 1.013 1.45 1.433 1.34 GLY 4.03 3.84 4.26 6.97 3.25 3.8 3.02 3.05 3.2 0.9 3.5 3.99 1.69 3.6 4.55 4.03 0.82 3.34 2.53 4.89 3.6 2 4.91 3.38 9.69 3.2 4.63 135.1 64.85 73.25 232.8 495 263.7 262.2 172.5 136.2 945.3 847.1 421.8 857.7 553.1 550.9 726.9 1385 869.2 N-Acetyl-GLU 1.71 1.75 1.83 1.64 1.59 1.61 1.83 2.06 1.89 1.89 1.71 1.64 1.61 1.62 1.62 1.61 1.54 1.58 1.7 1.66 1.61 1.45 1.38 1.68 1.49 1.48 1.47 1.288 1.3 1.249 1.211 1.168 1.211 1.293 1.318 1.317 0.8982 0.8258 0.8233 0.6797 0.6367 0.6115 0.7132 0.7443 0.7131 GABA 0.76 0.78 0.76 0.74 0.71 0.74 0.84 0.84 0.84 0.76 0.85 0.79 0.73 0.72 0.79 0.76 0.77 0.76 0.85 0.84 0.9 0.66 0.63 0.67 0.84 0.86 0.88 0.9293 1.054 0.7155 0.6982 0.7934 1.012 0.8546 0.9938 0.7622 0.5955 0.4892 0.5475 0.4516 0.3884 0.4457 0.5088 0.4676 0.4753 PROGLUTAMATE 1.13 1 0.98 1.08 0.99 0.97 1.19 1.16 1.08 1.18 1.07 1.01 1.08 0.98 0.96 1.06 0.95 0.93 1.22 1.18 1.14 0.94 0.88 0.84 1.14 1.05 1.06 1.143 1.167 1.073 1.04 1.348 1.099 1.319 1.066 1.193 0.7983 0.725 0.6809 0.559 0.524 0.5743 0.7261 0.5367 0.556 GSSG 94.68 53.73 74.31 81.93 84.45 89.58 102.38 59.26 99.24 262.1 278.31 285.6 183.89 212.23 207.9 218.68 234.18 199.39 228.23 200.19 198.15 159.01 158.66 166.49 200.18 259.65 143.2 60.62 47.26 104 67.46 45.46 73.57 104.7 65.66 54.99 124.9 125.8 134.9 99.12 149.1 88.47 78.62 117 169.2 AMP 2.2 2.19 2.16 1.98 2.09 2.06 2.62 2.79 2.73 2.98 3.07 2.5 2.57 2.78 2.32 3.07 3.87 3.58 1.98 2.68 2.47 2.14 1.73 2.19 2.52 3.14 2.52 1.08 1.116 1.136 1.268 1.223 1.199 1.253 1.268 1.267 0.7271 0.7288 0.7341 0.5134 0.5137 0.4898 0.6039 0.643 0.6458 ADP 1.67 1.66 1.67 1.77 1.77 1.76 2.01 1.96 2.03 2.11 2.17 2.12 1.64 1.59 1.64 1.69 1.63 1.62 1.77 1.75 1.8 1.49 1.51 1.5 2.04 1.97 1.92 1.021 0.9893 1.016 1.099 1.099 1.1 1.138 1.089 1.102 0.8652 0.8897 0.8934 0.7673 0.7535 0.7116 0.8467 0.8805 0.9051 ATP 1.67 1.7 1.67 1.78 1.75 1.82 2.04 2.02 2.04 2.22 2.22 2.25 1.71 1.7 1.71 1.7 1.68 1.67 1.79 1.86 1.87 1.55 1.56 1.55 2 2.02 2.03 1.049 1.009 1.051 1.133 1.119 1.151 1.116 1.108 1.089 1.056 0.9866 1.002 0.7794 0.8939 0.8251 0.9151 0.982 0.9909 CMP 2.73 2.01 2.16 2.29 2.42 2.26 2.95 2.49 2.73 3.16 2.92 2.87 2.75 2.39 2.56 3.66 3.28 3 2.59 2.81 2.59 1.68 1.98 1.75 2.04 1.63 2.46 1.28 1.178 1.232 1.726 1.439 1.488 1.463 1.249 1.611 0.6844 0.6732 0.714 0.4656 0.4427 0.5093 0.6465 0.5971 0.5776 CDP 0.67 0.73 0.79 1.07 0.95 0.91 1.26 1.08 0.94 1.26 1.11 0.82 0.88 0.83 0.87 0.65 0.85 0.86 0.93 0.73 0.73 0.61 0.58 0.56 0.81 0.77 0.82 0.3334 0.3393 0.3329 0.4936 0.3947 0.3927 0.3522 0.3414 0.382 0.2657 0.3356 0.2839 0.2207 0.231 0.2311 0.2875 0.2971 0.3144 UMP 1.82 2.03 2.1 2.38 2.5 2.7 3.21 2.88 2.78 3.43 3.29 3.43 2.94 3.19 3.33 3.45 3.36 3.36 2.64 2.6 2.73 2.06 2 2.2 2.51 2.44 2.27 1.247 1.447 1.254 1.44 1.443 1.375 1.397 1.358 1.467 1.194 1.168 1.123 0.6795 0.7019 0.7107 0.8394 0.7996 0.8172 UDP 1.69 1.84 1.84 2.03 2.05 1.96 2.1 2.26 2.1 2.3 2.22 2.22 1.83 1.75 1.79 1.84 1.78 1.83 1.99 1.92 2.05 1.59 1.57 1.56 1.98 2.16 2.06 0.9671 0.9605 1.05 1.154 1.135 1.157 1.128 1.052 1.021 0.8358 0.8081 0.8577 0.6472 0.6302 0.6251 0.8114 0.9056 0.8952 GMP 2.29 2.32 2.27 2.73 3.04 3.33 3.75 3.06 3.2 3.02 3.26 3.11 2.83 2.89 2.72 4.51 4.68 4.81 2.56 3.31 2.56 1.81 1.95 2.05 2.69 1.83 1.83 0.8797 0.7356 0.8636 1.023 0.9639 0.9195 0.8863 1.101 1.133 0.4694 0.4716 0.4494 0.2969 0.283 0.2607 0.4105 0.3597 0.384 GDP 1.7 1.86 2 2.05 2.13 1.98 2.38 2.23 2.44 2.47 2.39 2.42 1.67 1.75 1.72 1.75 1.54 1.62 1.79 1.74 1.78 1.51 1.46 1.45 1.87 2.09 2.11 0.8379 0.7914 0.8799 0.9671 0.9576 0.9527 1.055 0.8919 0.9947 0.7634 0.757 0.8182 0.6078 0.5969 0.6293 0.7624 0.7843 0.7723 GTP 1.61 1.79 1.88 1.94 2.01 2.1 2.99 1.96 2.35 3.65 2.46 3.64 2.02 2.16 2.29 7.08 2.07 3.93 7.78 1.84 1.69 1.49 1.55 2.98 4.6 4.36 3.26 0.8613 0.8068 0.8742 1.044 0.9821 0.9705 1.024 1.06 0.9908 0.8013 0.871 0.8302 0.6595 0.664 0.6174 0.8514 0.8799 0.8073 IMP 3.62 3.26 3.41 4.7 4.49 4.6 3.76 4.4 3.94 5.23 5.68 4.69 4.36 4.03 3.85 5.05 5.18 4.57 5.01 3.02 4.12 3.73 2.7 3.09 3 2.39 2.01 2.12 1.886 1.846 2.444 2.841 2.677 2.975 3.861 2.716 1.423 1.496 1.463 0.5431 0.4353 0.5286 1.251 1.321 1.564 XMP 0.06 0.08 0.08 0.09 0.1 0.09 0.08 0.08 0.08 0.06 0.05 0.06 0.06 0.07 0.06 0.07 0.07 0.05 0.07 0.08 0.06 0.08 0.06 0.08 0.06 0.06 0.05 4276 5130 5918 4323 5619 4703 4127 4972 4581 4033 4754 5298 3368 3210 4021 3118 2612 2689 DEOXY-TMP 1.95 1.69 1.63 1.84 1.93 1.74 1.52 1.8 2.49 2.35 2.62 2.3 1.99 2.27 2.09 1.71 2.65 2.13 2.15 1.68 1.92 1.54 1.94 1.5 1.32 1.79 1.68 1.449 1.617 1.469 1.285 1.312 1.355 1.437 1.133 1.344 1.171 1.131 1.092 0.518 0.6029 0.6666 0.7357 0.7302 0.5954 NAD+ 4.4 6.15 4.38 3.5 4.59 2.67 4.13 3.21 3.22 2.42 1.72 1.39 1.11 1.56 1.33 1.47 1.57 1.51 1.01 0.86 1.22 0.98 1.44 1.84 0.82 1.41 0.83 2.814 1.453 2.803 3.798 2.714 2.434 1.938 5.455 2.64 4.855 4.143 5.952 7.864 5.522 5.765 7.966 8.715 7.468 NADP+ 6.45 4.56 4.79 6.15 4.52 4.8 6.51 5.6 5.89 27.44 20.14 21.86 13.02 12.66 16.11 17.39 14.29 12.72 16.44 10.96 14.22 10.13 11.09 7.44 12.98 11.04 9.21 6.18 2.73 4.939 5.496 3.83 4.069 4.932 3.626 2.736 4.131 4.134 4.203 8.184 6.494 2.768 3.251 5.378 6.71 FAD 11.62 24.11 22.37 20.2 25.16 18.05 11.92 25.05 32.15 18.37 38.55 28.32 24.22 23.6 40.25 20.94 32.95 22.91 43.44 34.38 54.04 19.46 21.66 17.24 32.11 21.39 37.25 39.17 48.94 67.39 38.96 62.18 51.36 40.74 44.46 68.8 61.25 54.18 123.6 44.54 46.05 51.75 33.35 76.8 47.15 N-Acetyl-Glucosamine-6-P 2.01 1.67 1.8 1.96 2.04 1.91 2.08 2.24 2.27 1.98 2.13 1.8 2.03 1.68 1.91 2.07 1.88 1.83 1.7 1.79 1.91 1.43 1.37 1.5 1.74 1.84 1.75 1.379 1.279 1.195 1.648 1.374 1.58 1.414 1.192 1.324 0.865 0.8667 0.7328 0.742 0.6418 0.7237 0.6815 0.7105 0.5708 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantified m/z retention index KEGG ID RuBP 308.98 15.22 C01182 3PGA 184.99 14.73 C00197 FBP 338.96 15.10 C05378 F6P 259.02 10.90 C00085 SBP 369.01 15.18 C00447 S7P 289.03 10.90 C05382 G6P 259.02 10.60 C00668 6PG 274.98 14.70 C04442 PEP 166.98 15.04 C00074 3-OXOHEXANOYL CoA 878.18 15.50 C05269 ACETYL CoA 808.13 15.65 C00024 SUCCINATE 117.02 13.31 C00042 SUCROSE-6-P 421.08 10.49 C16688 SUCROSE 341.11 1.49 C00089 ADP-glucose 588.08 14.07 C00498 UDP-glucose 565.05 13.15 C00029 UDP-Glucuronate 579.03 15.04 C00167 UDP-Xylose 535.04 13.09 C00190 UDP-NAc-glucosamine 606.08 13.07 C00043 UDP-NAc-muraminate 678.10 15.07 C01050 dTDP-Rhamnose 547.08 14.06 C03319 GDP-Fucose 588.08 13.60 C00325 GDP-Mannose 604.07 13.11 C00096 CMP-NAc-neuraminic acid 613.15 12.45 C00128 ADP-ribose 1,2 cyclic P 620.02 14.97 C19851 ASP 132.03 6.00 C00049 GLU 146.05 5.72 C00025 GLN 145.09 1.20 C00064 GLY 74.03 1.12 C00037 N-Acetyl-GLU 188.06 13.60 C00624 GABA 102.06 6.02 C00334 PROGLUTAMATE 128.04 6.00 C01879 GSSG 611.15 12.40 C00127 AMP 346.06 13.72 C00020 ADP 426.02 14.95 C00008 ATP 505.99 15.26 C00002 CMP 322.05 11.60 C00055 CDP 402.04 13.70 C00112 UMP 323.03 11.90 C00105 UDP 403.00 14.79 C00015 GMP 362.02 12.40 C00144 GDP 442.02 14.70 C01228 GTP 521.99 15.15 C00044 IMP 347.05 12.10 C00130 XMP 363.04 14.85 C00655 DEOXY-TMP 321.07 12.90 C00364 NAD+ 663.11 10.35 C00003 NADP+ 743.08 14.90 C00003 FAD 784.15 15.27 C00016 N-Acetyl-Glucosamine-6-P 300.03 11.70 C00357 METABOLITES_END #END