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Analysis: HESI positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-HYDROXYANTHRANILATE3-Hydroxyanthranilic acidME69948286C006326.3154.05
4-HYDROXYBENZOATE4-Hydroxybenzoic acidME699463135C001567.37137.0243
AGMATINE SULFATEAgmatineME699465199C001790.78131.1294
ALLANTOINAllantoinME699461204C015510.8159.0515
BETAINEBetaineME699466247C007190.86118.0867
CITRATECitric acidME699459311C001581.92215.0164
CYTOSINECytosineME699458597C003800.81112.051
HISTAMINEHistamineME699472774C003880.75112.0874
HYPOXANTHINEHypoxanthineME699448790C002622.05135.0308
NICOTINAMIDENiacinamideME699438936C001531.75123.0558
NICOTINATENicotinic acidME699437938C002531.57124.0397
D-PANTOTHENIC ACIDPantothenic acidME699457988C008645.94220.1185
PHENYLETHANOLAMINE2-HydroxyphenethylamineME6994741000C027355.2138.0915
PUTRESCINEPutrescineME6994331045C001340.6789.108
CITRAMALATECitramalic acidME6994601081C008152.23171.0265
URATEUric acidME6994291175C003661.86167.0205
4-HYDROXY-2-QUINOLINECARBOXYLIC ACIDKynurenic acidME6994793845-7.07190.0499
L-ALANINEAlanineME6994735950C000410.7890.0557
L-SERINESerineME6994415951C000650.79104.0349
L-ASPARTATEAspartic acidME6994465960C000490.79132.0303
GlutamineGlutamineME6994495961C000640.79147.0767
L-LYSINELysineME6994435962C000470.68145.0982
SUCROSESucroseME6994775988C000890.92365.1055
LEUCINELeucineME6994456106C001232.6130.0874
2-AMINO-2-METHYLPROPANOATEAminoisobutyric acidME6994836119C036650.86104.0714
PhenylalaninePhenylalanineME6994366140C000795.57166.0865
L-ORNITHINEOrnithineME6994426262C000770.68133.0976
L-ASPARAGINEAsparagineME6994476267C001520.79133.061
L-HISTIDINEHistidineME6994446274C001350.78156.0769
L-THREONINEThreonineME6994406288C001880.8118.051
TryptophanTryptophanME6994326305C000786.45203.0825
Tryptophan-NH3TryptophanME6994306305C000786.45188.0708
arginineArginineME6994286322C00062-175.119
QUINATEQuinic acidME6994756508C002960.85193.0708
GUANOSINEGuanosineME6994716802C003876.01284.0989
5-OXO-L-PROLINEPyroglutamic acidME6994537405C018791.9128.0354
CITRULLINECitrullineME6994519750C003270.84174.0883
GALACTITOLGalactitolME69947011850C016970.79205.0684
MANNOSEMannoseME69943918950C001590.77203.0526
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME69945522880C122690.84146.0458
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME69946265040C023761.14126.0666
(R)-MALATED-Malic acidME69945492824C004971.13157.0112
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME69945694214C036191217.0685
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME69948196215C028351.11127.0504
PHOSPHOCHOLINECholine phosphateME699435135437-0.8184.0735
ProlineProlineME699434145742C001480.92116.0712
5'-METHYLTHIOADENOSINE5'-MethylthioadenosineME699478439176C001706.75298.097
4-HYDROXY-L-PROLINEcis-4-HydroxyprolineME699480440015C010150.8132.0657
D-MANNOSAMINE2-Amino-2-deoxy-D-mannoseME699468440049-0.81180.0867
FERULATEtrans-Ferulic acidME699469445858C014948.43195.0652
RIBOFLAVINRiboflavinME699476493570C002557.3377.1457
4-COUMARATEcis-p-Coumaric acidME699464637542C067388.28163.0398
CAFFEATECaffeic acidME6994671549111C014817.73181.0497
Caffeine-D3CaffeineME69945213001298-6.74198.1067
Creatine-D3CreatineME699450--0.95135.0955
Tryptophan-2,3,3-D3TryptophanME699431--6.44208.1161


Analysis: HESI negative ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-HYDROXYANTHRANILATE3-Hydroxyanthranilic acidME69951186C006326.3154.05
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME699505126C006338.03121.0294
4-HYDROXYBENZOATE4-Hydroxybenzoic acidME699504135C001567.37137.0243
ALLANTOINAllantoinME699502204C015510.8159.0515
BETA-ALANINEbeta-AlanineME699492239C000990.7988.0399
CITRATECitric acidME699501311C001581.92215.0164
SALICYLATESalicylic acidME699515338C008059.4137.0243
D-SORBITOLSorbitolME699495453C007940.78181.0717
GLYCOLATEGlycolic acidME699503757C001600.9475.008
MYO-INOSITOLMyo-inositolME699517892C001370.8179.056
NICOTINATENicotinic acidME699486938C002531.57124.0397
OROTATEOrotic acidME699516967C002951.32155.0097
URATEUric acidME6994841175C003661.86167.0205
AZELAIC ACIDAzelaic acidME6995222266C082618.59187.0974
DECANOATECapric acidME6995192969C0157111.94171.139
THYMIDINEThymidineME6995145789C002146.23241.0828
L-SERINESerineME6994885951C000650.79104.0349
L-ASPARTATEAspartic acidME6994905960C000490.79132.0303
L-GLUTAMINEGlutamineME6994985961C000640.79145.0616
L-ASPARAGINEAsparagineME6994916267C001520.79133.061
L-HISTIDINEHistidineME6994896274C001350.78156.0769
L-THREONINEThreonineME6994876288C001880.8118.051
QUINATEQuinic acidME6995106508C002960.85193.0708
GUANOSINEGuanosineME6995096802C003876.01284.0989
XYLITOLXylitolME6995126912C003790.81151.061
5-OXO-L-PROLINEPyroglutamic acidME6994937405C018791.9128.0354
SUBERIC ACIDSuberic acidME69950010457C082787.89173.0818
GLUCONIC ACIDGluconic acidME69949610690C002570.83195.0508
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME69949922880C122690.84146.0458
D-SACCHARIC ACIDGlucaric acidME69949433037C008180.82209.0301
D-GLUCURONIC ACIDGlucuronic acidME69951894715C001910.88193.0349
ProlineProlineME699485145742C001480.92116.0712
CHOLATECholic acidME699521221493C0069510.41407.2796
GLYCERATEGlyceric acidME699497439194C002580.91105.0191
D-(+)-RAFFINOSERaffinoseME699520439242C004921.03503.1604
TRANS-ACONITATEtrans-Aconitic acidME699513444212C023413.51173.009
FERULATEtrans-Ferulic acidME699508445858C014948.43195.0652
4-COUMARATEcis-p-Coumaric acidME699506637542C067388.28163.0398
CAFFEATECaffeic acidME6995071549111C014817.73181.0497


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