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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
2-AMINO-2-METHYLPROPANOATEAminoisobutyric acidME1002706119C036650.86104.0714
3-HYDROXYANTHRANILATE3-Hydroxyanthranilic acidME10026986C006326.30154.0500
4-COUMARATE4-Hydroxycinnamic acidME100248637542C067388.28163.0398
4-HYDROXY-2-QUINOLINECARBOXYLIC ACIDKynurenic acidME1002663845-7.07190.0499
4-HYDROXYBENZOATE4-Hydroxybenzoic acidME100246135C001567.37137.0243
4-HYDROXY-L-PROLINEcis-4-HydroxyprolineME100267440015C010150.80132.0657
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME10026896215C028351.11127.0504
5-METHYLCYTOSINE HYDROCLORIDE5-MethylcytosineME10022365040C023761.14126.0666
5'-METHYLTHIOADENOSINE5'-MethylthioadenosineME100265439176C001706.75298.0970
5-OXO-L-PROLINEPyroglutamic acidME1001587405C018791.9128.0354
AGMATINE SULFATEAgmatineME100250199C001790.78131.1294
ALLANTOINAllantoinME100218204C015510.80159.0515
arginineArginineME0841616322C00062-175.119
BETAINEBetaineME100251247C007190.86118.0867
CAFFEATECaffeic acidME1002521549111C014817.73181.0497
Caffeine-D3-ME10015313001298-6.74198.1067
CITRAMALATECitramalic acidME1002151081C008152.23171.0265
CITRATECitric acidME100214311C001581.92215.0164
CITRULLINECitrullineME1001519750C003270.84174.0883
Creatine-D3-ME100148--0.95135.0955
CYTOSINECytosineME100213597C003800.81112.051
D-MANNOSAMINE-ME100253440049-0.81180.0867
D-PANTOTHENIC ACIDPantothenic acidME100212988C008645.94220.1185
FERULATEtrans-Ferulic acidME100254445858C014948.43195.0652
GALACTITOLGalactitolME10025511850C016970.79205.0684
GlutamineGlutamineME1001395961C000640.79147.0767
GUANOSINEGuanosineME1002566802C003876.01284.0989
HISTAMINEHistamineME100257774C003880.75112.0874
HYPOXANTHINEHypoxanthineME100136790C002622.05135.0308
L-ALANINEAlanineME1002585950C000410.7890.0557
L-ASPARAGINEAsparagineME1001326267C001520.79133.061
L-ASPARTATEAspartic acidME1001315960C000490.79132.0303
LEUCINELeucineME1001286106C001232.6130.0874
L-HISTIDINEHistidineME1001276274C001350.78156.0769
L-LYSINELysineME1001265962C000470.68145.0982
L-ORNITHINEOrnithineME1001246262C000770.68133.0976
L-SERINESerineME1001235951C000650.79104.0349
L-THREONINEThreonineME1001226288C001880.8118.0510
MANNOSEMannoseME10012118950C001590.77203.0526
METHYL BETA-D-GALACTOSIDEMethyl beta-D-galactosideME10020294214C036191.00217.0685
NICOTINAMIDENiacinamideME100112936C001531.75123.0558
NICOTINATENicotinic acidME100111938C002531.57124.0397
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10019022880C122690.84146.0458
PhenylalaninePhenylalanineME1001076140C000795.57166.0865
PHENYLETHANOLAMINE2-HydroxyphenethylamineME1002591000C027355.20138.0915
PHOSPHOCHOLINECholine phosphateME100105135437-0.8184.0735
ProlineProlineME100103145742C001480.92116.0712
PUTRESCINEPutrescineME1001021045C001340.6789.1080
QUINATEQuinic acidME1002606508C002960.85193.0708
RIBOFLAVINRiboflavinME100261493570C002557.30377.1457
(R)-MALATED-Malic acidME10017092824C004971.13157.0112
SUCROSESucroseME1002625988C000890.92365.1055
TryptophanTryptophanME1000956305C000786.45203.0825
Tryptophan-2,3,3-D3TryptophanME100094--6.44208.1161
Tryptophan-NH3TryptophanME1000926305C000786.45188.0708
URATEUric acidME1000891175C003661.86167.0205


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 acidME10026986C006326.30154.0500
4-COUMARATE4-Hydroxycinnamic acidME100248637542C067388.28163.0398
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME100247126C006338.03121.0294
4-HYDROXYBENZOATE4-Hydroxybenzoic acidME100246135C001567.37137.0243
5-OXO-L-PROLINEPyroglutamic acidME1001587405C018791.9128.0354
ALLANTOINAllantoinME100218204C015510.80159.0515
AZELAIC ACIDAzelaic acidME1002812266C082618.59187.0974
BETA-ALANINEbeta-AlanineME100154239C000990.7988.0399
CAFFEATECaffeic acidME1002521549111C014817.73181.0497
CHOLATECholic acidME100280221493C0069510.41407.2796
CITRATECitric acidME100214311C001581.92215.0164
DECANOATECapric acidME1002782969C0157111.94171.1390
D-GLUCURONIC ACIDGlucuronic acidME10027794715C001910.88193.0349
D-(+)-RAFFINOSERaffinoseME100279439242C004921.03503.1604
D-SACCHARIC ACID-ME10017733037C008180.82209.0301
D-SORBITOLSorbitolME100178453C007940.78181.0717
FERULATEtrans-Ferulic acidME100254445858C014948.43195.0652
GLUCONIC ACIDGluconic acidME10018010690C002570.83195.0508
GLYCERATEGlyceric acidME100183439194C002580.91105.0191
GLYCOLATEGlycolic acidME100234757C001600.9475.008
GUANOSINEGuanosineME1002566802C003876.01284.0989
L-ASPARAGINEAsparagineME1001326267C001520.79133.061
L-ASPARTATEAspartic acidME1001315960C000490.79132.0303
L-GLUTAMINEGlutamineME1001865961C000640.79145.0616
L-HISTIDINEHistidineME1001276274C001350.78156.0769
L-SERINESerineME1001235951C000650.79104.0349
L-THREONINEThreonineME1001226288C001880.8118.0510
MYO-INOSITOLMyo-inositolME100276892C001370.80179.0560
NICOTINATENicotinic acidME100111938C002531.57124.0397
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10019022880C122690.84146.0458
OROTATEOrotic acidME100275967C002951.32155.0097
ProlineProlineME100103145742C001480.92116.0712
QUINATEQuinic acidME1002606508C002960.85193.0708
SALICYLATESalicylic acidME100274338C008059.40137.0243
SUBERIC ACIDSuberic acidME10019110457C082787.89173.0818
THYMIDINEThymidineME1002735789C002146.23241.0828
TRANS-ACONITATEtrans-Aconitic acidME100272444212C023413.51173.0090
URATEUric acidME1000891175C003661.86167.0205
XYLITOLXylitolME1002716912C003790.81151.0610


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