ACCESSION: MSBNK-BGC_Munich-RP012901
RECORD_TITLE: 3-Methylhippuric acid; LC-ESI-QTOF; MS2; CE: 10; 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
CH$LINK: COMPTOX DTXSID90181579

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-014i-0900000000-8b6a7132d8761cb58676
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  87.0425 54 1
  91.0541 606 14
  105.0781 60 1
  109.0626 154 3
  119.0491 42682 999
  120.0525 3772 88
  121.0534 184 4
  132.0926 54 1
  146.0341 48 1
  148.0747 248 5
  166.0854 48 1
  173.0805 60 1
  176.0705 664 15
  191.07 52 1
  194.0805 18726 438
//