MassBank Record: RP012903



 3-Methylhippuric acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012903
RECORD_TITLE: 3-Methylhippuric acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 129

CH$NAME: 3-Methylhippuric acid CH$NAME: 2-[(3-methylbenzoyl)amino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C10H11NO3 CH$EXACT_MASS: 193.0739 CH$SMILES: Cc1cccc(c1)C(=O)NCC(O)=O CH$IUPAC: InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) CH$LINK: CAS 27115-49-7 CH$LINK: CHEBI 68500 CH$LINK: PUBCHEM CID:99223 CH$LINK: INCHIKEY YKAKNMHEIJUKEX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 89642
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.251 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 194.0806 MS$FOCUSED_ION: PRECURSOR_M/Z 194.0812 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0006-9100000000-24bf0fc9531c3c5519ab PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 55.017 112 1 74.0236 100 1 91.0538 95086 999 95.0491 120 1 109.0644 6170 64 110.0686 264 2 119.0489 4062 42 119.06 2772 29 120.0527 490 5 //