ACCESSION: MSBNK-BGC_Munich-RP015903
RECORD_TITLE: alpha-Hydroxyhippuric acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 159

CH$NAME: alpha-Hydroxyhippuric acid
CH$NAME: 2-benzamido-2-hydroxyacetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₉NO₄
CH$EXACT_MASS: 195.0532
CH$SMILES: OC(NC(=O)c1ccccc1)C(O)=O
CH$IUPAC: InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
CH$LINK: CAS 16555-77-4
CH$LINK: CHEBI 68451
CH$LINK: PUBCHEM CID:450272
CH$LINK: INCHIKEY GCWCVCCEIQXUQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 396607

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$CHROMATOGRAPHY: RETENTION_TIME 3.102 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 196.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0604
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$SPLASH: splash10-00di-3900000000-924bafad766012aa253a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0164 110 8
  68.9974 120 8
  71.0134 58 4
  80.0252 380 28
  83.0126 84 6
  83.0493 100 7
  92.0247 84 6
  93.0331 6552 483
  98.0351 152 11
  111.0438 2594 191
  112.0472 126 9
  121.0283 13528 999
  122.0325 954 70
  123.0312 50 3
  139.038 50 3
//