{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001211","ANALYSIS_ID":"AN002017","VERSION":"1","CREATED_ON":"July 12, 2019, 1:41 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolic Markers of Methotrexate Response","PROJECT_TYPE":"In Vitro","PROJECT_SUMMARY":"Untargeted metabolomics study of methotrexate pharmacological response.","INSTITUTE":"University Of Kansas","DEPARTMENT":"Pharmacy Practice","LABORATORY":"Funk","LAST_NAME":"Funk","FIRST_NAME":"Ryan","ADDRESS":"2106 Olathe Boulevard, Kansas City, Kansas, 66160, USA","EMAIL":"ryanfunk@kumc.edu","PHONE":"9139456904","FUNDING_SOURCE":"KL2TR002367"},

"STUDY":{"STUDY_TITLE":"Metabolomic Markers of Methotrexate Response, In Vitro","STUDY_SUMMARY":"Erythroblastoid cells (K562) maintained in logarithmic growth phase were treated with 1000 nM methotrexate or vehicle alone (i.e. D-PBS) under standard culture conditions for 24 hours. Cellular response to methotrexate was measured based on anti-proliferative activity by cell counting. Cells were washed, flash frozen in liquid nitrogen and submitted for metabolomics analysis to the NIH West Coast Metabolomics Center.","INSTITUTE":"University Of Kansas","DEPARTMENT":"Pharmacy Practice","LABORATORY":"Funk Lab","LAST_NAME":"funk","FIRST_NAME":"ryan","ADDRESS":"2106 Olathe Boulevard","EMAIL":"ryanfunk@kumc.edu","PHONE":"9135885000","NUM_GROUPS":"2","TOTAL_SUBJECTS":"20 samples"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"53 years","GENDER":"Female","CELL_BIOSOURCE_OR_SUPPLIER":"Coriell","CELL_STRAIN_DETAILS":"GM05372","CELL_PRIMARY_IMMORTALIZED":"Epstein-Barr Virus","CELL_PASSAGE_NUMBER":"Six","CELL_COUNTS":"15 million"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"1",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"2",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"3",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"4",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"5",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"6",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"7",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"8",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"9",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"10",
"Factors":{"Group":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"11",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"12",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"13",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"14",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"15",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"16",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"17",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"18",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"19",
"Factors":{"Group":"Methotrexate"}
},
{
"Subject ID":"-",
"Sample ID":"20",
"Factors":{"Group":"Methotrexate"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cells were counted, a volume containing 15 million cells were collected, washed with","SAMPLE_TYPE":"K562","STORAGE_CONDITIONS":"-80℃","TISSUE_CELL_QUANTITY_TAKEN":"15 million cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cells were maintained under normal growth conditions in a humidified, temperature- and CO2-controlled incubator at 37ºC and 5% CO2. Cells were kept at density between 2.0x105 and 1.0x106 cells/mL to maintain logarithmic growth conditions to promote maximum proliferative activity over the experimental period. All experiments were conducted within six passages following removal from cryopreservation. On the day of experimentation, K562 cells were seeded at a density of 4.0x105 cells/mL and exposed to 1000 nM MTX or D-PBS (i.e. vehicle) for 24 hours under normal growth conditions.","TREATMENT_COMPOUND":"Methotrexate","TREATMENT_ROUTE":"In Media","TREATMENT_DOSE":"1000 nM","TREATMENT_DOSEDURATION":"24 hours","TREATMENT_VEHICLE":"Dulbecco's Phosphate Buffered Saline (without Calcium/Magnesium)","CELL_STORAGE":"Liquid Nitrogen","CELL_GROWTH_CONTAINER":"T-175 Flask","CELL_GROWTH_CONFIG":"Suspension","CELL_INOC_PROC":"Seeded at 4.010^5 cells/mL","CELL_MEDIA":"RPMI 1640 medium (catalog no. 61870-127, ThermoFisher Scientific, Waltham, MA) supplemented with 10% fetal bovine serum (catalog no. S11150, Atlanta Biologicals, Lawrenceville, GA) along with 100 units/mL penicillin and 1,000 units/mL streptomycin (catalog no. 15140122, ThermoFisher Scientific, Waltham, MA)","CELL_ENVIR_COND":"humidified, temperature- and CO2-controlled incubator at 37ºC and 5% CO2","CELL_HARVESTING":"Counted and a volume containing 15x10^6 cells were collected, washed, flash frozen in liquid nitrogen","CELL_PCT_CONFLUENCE":"NA","CELL_MEDIA_LASTCHANGED":"24 hours prior to collection"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Cell pellets were sent to the West Coast Metabolomics Center and were processed on laboratory Standard Operating Procedures for Sample Preparation of Blood Plasma or Serum Samples for Lipidomic, Biogenic Amine, and Primary Metabolomic Analysis using a biphasic MeOH/MTBE/Water extraction procedure. The upper organic phase was used for lipidomics analysis and the aqueous phase was used for analysis of primary metabolism and biogenic amines."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Biogenic Amines","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 6530","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"Fiehn_laboratory_HILIC_QTOF_MS.pdf"},

"MS":{"INSTRUMENT_NAME":"Agilent 6530 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"MS acquisition, data processing, and feature assignments were conducted at the West Coast Metabolomics Center. Please reference the attached protocols.","MS_RESULTS_FILE":"ST001211_AN002017_Results.txt UNITS:Peak height Has m/z:Yes Has RT:Yes RT units:Minutes"},

"MS_METABOLITE_DATA":{
"Units":"Peak height",

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Confidence Level":"3","quantitated m/z":"245.0974","retention times":"2.75"},{"Metabolite":"Bisphenol A bis(2,3-dihydroxypropyl) ether","InChI Key":"NISVZEWKUNUGQQ-UHFFFAOYSA-N","Species":"[M+NH4]+","MSI Confidence Level":"2","quantitated m/z":"394.2206","retention times":"1.46"},{"Metabolite":"Caffeine","InChI Key":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"195.0863","retention times":"1.25"},{"Metabolite":"Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester","InChI Key":"ILSZPWZFQHSKLW-UHFFFAOYSA-N","Species":"[M+H-C4H7NO3]+","MSI Confidence Level":"2","quantitated m/z":"167.0847","retention times":"1.22"},{"Metabolite":"Carnitine","InChI Key":"PHIQHXFUZVPYII-ZCFIWIBFSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"162.112","retention times":"7.46"},{"Metabolite":"Cetirizine","InChI Key":"ZKLPARSLTMPFCP-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"389.1609","retention 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Key":"WVIMUEUQJFPNDK-PEBGCTIMSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"447.0644","retention times":"9.62"},{"Metabolite":"Cytidine 5'-diphosphocholine","InChI Key":"RZZPDXZPRHQOCG-OJAKKHQRSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"489.1123","retention times":"9.57"},{"Metabolite":"Deferiprone","InChI Key":"TZXKOCQBRNJULO-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"140.0692","retention times":"5.82"},{"Metabolite":"Dehydrocholic acid","InChI Key":"OHXPGWPVLFPUSM-KLRNGDHRSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"403.2568","retention times":"1.12"},{"Metabolite":"Didodecyl 3,3'-thiodipropionate","InChI Key":"GHKOFFNLGXMVNJ-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"515.4088","retention times":"0.93"},{"Metabolite":"Dihydro-4,4-dimethyl-2,3-furandione","InChI Key":"HRTOQFBQOFIFEE-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"129.0531","retention times":"0.98"},{"Metabolite":"Dihydrocapsaicin","InChI Key":"XJQPQKLURWNAAH-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"308.2183","retention times":"1.22"},{"Metabolite":"Dihydrocoumarin","InChI Key":"VMUXSMXIQBNMGZ-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"149.0576","retention times":"1"},{"Metabolite":"Diphenylmethylphosphine oxide","InChI Key":"PEGCITODQASXKH-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"217.0759","retention times":"1.25"},{"Metabolite":"4-Hydroxy-3-methoxymandelic acid","InChI Key":"CGQCWMIAEPEHNQ-UHFFFAOYSA-N","Species":"[M+H-CH6O2]+","MSI Confidence Level":"2","quantitated m/z":"149.0222","retention times":"0.97"},{"Metabolite":"Turanose","InChI Key":"RULSWEULPANCDV-PIXUTMIVSA-N","Species":"[M+NH4]+","MSI Confidence Level":"3","quantitated m/z":"360.148","retention times":"8.46"},{"Metabolite":"Ecgonine","InChI Key":"PHMBVCPLDPDESM-FKSUSPILSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"186.1111","retention times":"7.38"},{"Metabolite":"Ergothioneine","InChI Key":"SSISHJJTAXXQAX-ZETCQYMHSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"230.0939","retention times":"7.54"},{"Metabolite":"Erucamide","InChI Key":"UAUDZVJPLUQNMU-KTKRTIGZSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"338.3416","retention times":"1.02"},{"Metabolite":"Ethylhexadecyldimethylammonium cation","InChI Key":"VCAVAURZPNANDQ-UHFFFAOYSA-N","Species":"[Cat]+","MSI Confidence Level":"2","quantitated m/z":"298.3451","retention times":"1.46"},{"Metabolite":"Ethylhexanoate","InChI Key":"SHZIWNPUGXLXDT-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"145.1208","retention times":"1.12"},{"Metabolite":"Flavin-adenine-dinucleotide","InChI Key":"VWWQXMAJTJZDQX-UYBVJOGSSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"786.1602","retention times":"9.31"},{"Metabolite":"Galacto-N-biose","InChI Key":"HMQPEDMEOBLSQB-UITYFYQISA-N","Species":"[M+Na]+","MSI Confidence Level":"3","quantitated m/z":"406.1299","retention times":"8.14"},{"Metabolite":"Galactosamine","InChI Key":"MSWZFWKMSRAUBD-GASJEMHNSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"180.0865","retention times":"8.2"},{"Metabolite":"gamma.-Glutamyl-L-glutamic acid","InChI Key":"OWQDWQKWSLFFFR-WDSKDSINSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"277.1013","retention times":"9.14"},{"Metabolite":"gamma-Glutamylglutamine","InChI Key":"JBFYFLXEJFQWMU-WDSKDSINSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"276.1178","retention times":"9.3"},{"Metabolite":"gamma-Glutamylleucine","InChI Key":"MYFMARDICOWMQP-YUMQZZPRSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"261.1431","retention times":"7.76"},{"Metabolite":"Glu-Gly-Arg","InChI Key":"PXXGVUVQWQGGIG-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"361.183","retention times":"8.49"},{"Metabolite":"Glutamic acid","InChI Key":"WHUUTDBJXJRKMK-VKHMYHEASA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"148.0592","retention times":"8.51"},{"Metabolite":"Glutamine","InChI Key":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"147.0758","retention times":"8.31"},{"Metabolite":"Glutathione (oxidized)","InChI Key":"YPZRWBKMTBYPTK-BJDJZHNGSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"613.1558","retention times":"9.9"},{"Metabolite":"Glutathione (reduced)","InChI Key":"RWSXRVCMGQZWBV-WDSKDSINSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"308.0907","retention times":"8.8"},{"Metabolite":"Glycine","InChI Key":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"76.0383","retention times":"8.11"},{"Metabolite":"Glycocholic acid","InChI Key":"RFDAIACWWDREDC-FRVQLJSFSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"466.3143","retention times":"5.9"},{"Metabolite":"Glycodeoxycholic acid","InChI Key":"WVULKSPCQVQLCU-UHFFFAOYSA-N","Species":"[M+Na]+","MSI Confidence Level":"2","quantitated m/z":"472.3004","retention times":"4.09"},{"Metabolite":"Gly-Leu","InChI Key":"DKEXFJVMVGETOO-LURJTMIESA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"189.1222","retention times":"7.23"},{"Metabolite":"Gly-Tyr","InChI Key":"XBGGUPMXALFZOT-VIFPVBQESA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"239.1043","retention times":"7.74"},{"Metabolite":"Guanine","InChI Key":"UYTPUPDQBNUYGX-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"152.0553","retention 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Confidence Level":"1","quantitated m/z":"189.1331","retention times":"9.1"},{"Metabolite":"Homoserine","InChI Key":"UKAUYVFTDYCKQA-VKHMYHEASA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"120.0639","retention times":"8.09"},{"Metabolite":"Hypoxanthine","InChI Key":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"137.0452","retention times":"4.65"},{"Metabolite":"Indomethacin","InChI Key":"CGIGDMFJXJATDK-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"358.0836","retention times":"1.16"},{"Metabolite":"Inosine","InChI Key":"RZZPDXZPRHQOCG-OJAKKHQRSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"269.0868","retention times":"6.07"},{"Metabolite":"Inosine-5'-monophosphate","InChI Key":"GRSZFWQUAKGDAV-KQYNXXCUSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"349.0529","retention times":"9.04"},{"Metabolite":"Isobutylamine","InChI Key":"KDSNLYIMUZNERS-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"74.0954","retention times":"4.87"},{"Metabolite":"Isoleucine","InChI Key":"AGPKZVBTJJNPAG-WHFBIAKZSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"132.101","retention times":"6.94"},{"Metabolite":"Isomaltose","InChI Key":"AYRXSINWFIIFAE-OFGVQTFVSA-N","Species":"[M+Na]+","MSI Confidence Level":"3","quantitated m/z":"365.1037","retention times":"8.47"},{"Metabolite":"Ketoisovaleric acid","InChI Key":"QHKABHOOEWYVLI-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"117.0534","retention times":"2.97"},{"Metabolite":"Kynurenine","InChI Key":"YGPSJZOEDVAXAB-QMMMGPOBSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"209.0904","retention times":"6.63"},{"Metabolite":"Lauroyl-L-carnitine","InChI Key":"FUJLYHJROOYKRA-QGZVFWFLSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"344.2793","retention times":"2.37"},{"Metabolite":"Linoleic acid","InChI Key":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"281.2459","retention times":"1.05"},{"Metabolite":"Linoleoylcarnitine","InChI Key":"MJLXQSQYKZWZCB-DQFWFXSYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"424.3405","retention times":"1.49"},{"Metabolite":"Lysine","InChI Key":"KDXKERNSBIXSRK-YFKPBYRVSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"147.112","retention times":"9.29"},{"Metabolite":"Maltotriose","InChI Key":"FYGDTMLNYKFZSV-PXXRMHSHSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"505.1732","retention times":"9.32"},{"Metabolite":"Methionine","InChI Key":"FFEARJCKVFRZRR-BYPYZUCNSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"150.0573","retention times":"7.15"},{"Metabolite":"Methioninesulfoxide A","InChI Key":"QEFRNWWLZKMPFJ-YGVKFDHGSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"166.0516","retention times":"8.27"},{"Metabolite":"N,N-Dimethylarginine","InChI Key":"NWGZOALPWZDXNG-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"203.1494","retention times":"8.7"},{"Metabolite":"N-.alpha.-(tert-Butoxycarbonyl)-L-histidine","InChI Key":"AYMLQYFMYHISQO-QMMMGPOBSA-N","Species":"[M+H-C6H10O4]+","MSI Confidence Level":"2","quantitated m/z":"110.0702","retention times":"9.1"},{"Metabolite":"N-.alpha.-Acetyl-L-arginine","InChI Key":"SNEIUMQYRCDYCH-LURJTMIESA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"217.128","retention times":"7.84"},{"Metabolite":"N.alpha.-Methyl-L-lysine","InChI Key":"OLYPWXRMOFUVGH-LURJTMIESA-N","Species":"[M+H-NH3]+","MSI Confidence Level":"2","quantitated m/z":"144.1005","retention times":"6.73"},{"Metabolite":"N2,N2-Dimethylguanosine","InChI Key":"RSPURTUNRHNVGF-IOSLPCCCSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"312.1286","retention 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Key":"CMWTZPSULFXXJA-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"231.101","retention times":"1.15"},{"Metabolite":"Nelfinavir","InChI Key":"QAGYKUNXZHXKMR-HKWSIXNMSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"568.3255","retention times":"1.18"},{"Metabolite":"N-trimethyllysine","InChI Key":"MXNRLFUSFKVQSK-UHFFFAOYSA-N","Species":"[M+NH4]+","MSI Confidence Level":"2","quantitated m/z":"189.1586","retention times":"8.99"},{"Metabolite":"N-epsilon-Acetyllysine","InChI Key":"DTERQYGMUDWYAZ-ZETCQYMHSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"189.122","retention times":"7.8"},{"Metabolite":"Nicotinic acid","InChI Key":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"124.0384","retention times":"4.12"},{"Metabolite":"N-Methylaniline","InChI Key":"AFBPFSWMIHJQDM-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"108.0791","retention times":"1.03"},{"Metabolite":"N-Methylglutamic acid","InChI Key":"XLBVNMSMFQMKEY-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"162.0744","retention times":"8.11"},{"Metabolite":"N-Methylhistidine","InChI Key":"CYZKJBZEIFWZSR-LURJTMIESA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"170.0924","retention times":"8.69"},{"Metabolite":"N-Methylisoleucine","InChI Key":"KSPIYJQBLVDRRI-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"146.1161","retention times":"6.21"},{"Metabolite":"N-Methyllysine","InChI Key":"PQNASZJZHFPQLE-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"161.1273","retention times":"9.05"},{"Metabolite":"N-Methylphenylalanine","InChI Key":"SCIFESDRCALIIM-VIFPVBQESA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"180.1003","retention times":"5.85"},{"Metabolite":"N-Methylproline","InChI Key":"CWLQUGTUXBXTLF-YFKPBYRVSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"130.085","retention times":"6.95"},{"Metabolite":"Norleucine","InChI Key":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"132.1012","retention times":"6.75"},{"Metabolite":"Octadecanedioic acid","InChI Key":"BNJOQKFENDDGSC-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"315.2516","retention times":"1.15"},{"Metabolite":"Ornithine","InChI Key":"AHLPHDHHMVZTML-BYPYZUCNSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"133.0957","retention times":"9.33"},{"Metabolite":"Pantothenic acid","InChI Key":"GHOKWGTUZJEAQD-ZETCQYMHSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"220.1173","retention times":"3.58"},{"Metabolite":"Paraxanthine","InChI Key":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"181.0705","retention times":"1.49"},{"Metabolite":"Phenylacetylglutamine","InChI Key":"JFLIEFSWGNOPJJ-JTQLQIEISA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"265.119","retention times":"5.74"},{"Metabolite":"Phenylacetylglycine","InChI Key":"UTYVDVLMYQPLQB-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"194.0817","retention times":"2.59"},{"Metabolite":"Phenylacetyl-L-glutamine","InChI Key":"JFLIEFSWGNOPJJ-JTQLQIEISA-N","Species":"[M+Na]+","MSI Confidence Level":"2","quantitated m/z":"287.0996","retention times":"5.74"},{"Metabolite":"Phenylalanine","InChI Key":"COLNVLDHVKWLRT-QMMMGPOBSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"166.0862","retention times":"6.61"},{"Metabolite":"Phosphocholine","InChI Key":"YHHSONZFOIEMCP-UHFFFAOYSA-O","Species":"[M]+","MSI Confidence Level":"2","quantitated m/z":"184.0718","retention times":"9.58"},{"Metabolite":"Pipecolic acid","InChI Key":"HXEACLLIILLPRG-YFKPBYRVSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"130.0855","retention times":"9.29"},{"Metabolite":"Piperine","InChI Key":"MXXWOMGUGJBKIW-YPCIICBESA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"286.1422","retention times":"1.06"},{"Metabolite":"Proline","InChI Key":"ONIBWKKTOPOVIA-BYPYZUCNSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"116.0694","retention times":"7.5"},{"Metabolite":"Propionylcarnitine","InChI Key":"UFAHZIUFPNSHSL-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"218.1386","retention times":"6.19"},{"Metabolite":"Pro-Pro","InChI Key":"RWCOTTLHDJWHRS-YUMQZZPRSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"213.1211","retention times":"7.66"},{"Metabolite":"Pseudouridine","InChI Key":"PTJWIQPHWPFNBW-GBNDHIKLSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"245.0749","retention times":"4.8"},{"Metabolite":"Pyridoxal","InChI Key":"RADKZDMFGJYCBB-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"168.0641","retention times":"1.88"},{"Metabolite":"Pyridoxine","InChI Key":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"170.0796","retention times":"3.14"},{"Metabolite":"Pyroglutamic acid","InChI Key":"ODHCTXKNWHHXJC-VKHMYHEASA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"130.0488","retention times":"8.5"},{"Metabolite":"Desmethylranitidine","InChI Key":"WZLBVRXZNDXPPW-XYOKQWHBSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"301.1313","retention times":"5.39"},{"Metabolite":"Ranitidine","InChI Key":"VMXUWOKSQNHOCA-UKTHLTGXSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"315.1487","retention times":"4.93"},{"Metabolite":"Ranitidine N-oxide","InChI Key":"DFJVUWAHTQPQCV-MDWZMJQESA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"331.1427","retention times":"5.6"},{"Metabolite":"Retinoic acid","InChI Key":"SHGAZHPCJJPHSC-YCNIQYBTSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"301.2142","retention times":"1.13"},{"Metabolite":"S-Adenosyl-homocysteine","InChI Key":"ZJUKTBDSGOFHSH-WFMPWKQPSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"385.1272","retention times":"8.49"},{"Metabolite":"S-Adenosyl-methionine","InChI Key":"MEFKEPWMEQBLKI-AIRLBKTGSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"399.1425","retention times":"9.45"},{"Metabolite":"Serine","InChI Key":"MTCFGRXMJLQNBG-REOHCLBHSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"106.0486","retention times":"8.38"},{"Metabolite":"Serotonin","InChI Key":"","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"177.1004","retention times":"5.61"},{"Metabolite":"Ser-Pro","InChI Key":"WBAXJMCUFIXCNI-WDSKDSINSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"203.1124","retention times":"8"},{"Metabolite":"Stachydrine","InChI Key":"CMUNUTVVOOHQPW-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"144.101","retention times":"6.84"},{"Metabolite":"Sucrose","InChI Key":"CZMRCDWAGMRECN-UGDNZRGBSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"360.1483","retention times":"8.163333333"},{"Metabolite":"Sulfamethoxazole","InChI Key":"JLKIGFTWXXRPMT-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"254.058","retention times":"1.16"},{"Metabolite":"Taurine","InChI Key":"XOAAWQZATWQOTB-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"126.0212","retention times":"7.46"},{"Metabolite":"Theobromine","InChI Key":"YAPQBXQYLJRXSA-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"181.0705","retention times":"1.46"},{"Metabolite":"Threonine","InChI Key":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"120.0642","retention times":"7.98"},{"Metabolite":"Tocainide","InChI Key":"BUJAGSGYPOAWEI-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"193.1415","retention times":"4.69"},{"Metabolite":"trans-Nicotine-1'-oxide","InChI Key":"RWFBQHICRCUQJJ-TVKKRMFBSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"179.1164","retention times":"6.06"},{"Metabolite":"Trimethoprim","InChI Key":"IEDVJHCEMCRBQM-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"291.1436","retention times":"4.04"},{"Metabolite":"Trimethylamine N-oxide","InChI Key":"UYPYRKYUKCHHIB-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"76.0752","retention times":"5.4"},{"Metabolite":"Tryptophan","InChI Key":"QIVBCDIJIAJPQS-VIFPVBQESA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"205.0958","retention times":"6.58"},{"Metabolite":"Tyrosine","InChI Key":"OUYCCCASQSFEME-QMMMGPOBSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"182.0795","retention times":"7.43"},{"Metabolite":"UDP-galactose","InChI Key":"HSCJRCZFDFQWRP-ABVWGUQPSA-N","Species":"[M+H]+","MSI Confidence Level":"2","quantitated m/z":"584.086","retention times":"9.756666667"},{"Metabolite":"Urea","InChI Key":"XSQUKJJJFZCRTK-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"61.0398","retention times":"2.64"},{"Metabolite":"Uridine 5'-monophosphate","InChI Key":"DJJCXFVJDGTHFX-XVFCMESISA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"325.0422","retention times":"8.89"},{"Metabolite":"Uridine-5-diphosphoacetylglucosamine","InChI Key":"LFTYTUAZOPRMMI-MPIASZHXSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"625.1119","retention times":"9.62"},{"Metabolite":"Urocanic acid","InChI Key":"LOIYMIARKYCTBW-OWOJBTEDSA-N","Species":"[M+H]+","MSI Confidence Level":"1","quantitated m/z":"139.0502","retention times":"3.69"},{"Metabolite":"Vanillic acid","InChI Key":"WKOLLVMJNQIZCI-UHFFFAOYSA-N","Species":"[M+H]+","MSI Confidence Level":"3","quantitated m/z":"169.057","retention times":"8.3"}]
}

}