ACCESSION: MSBNK-BGC_Munich-RP015912
RECORD_TITLE: alpha-Hydroxyhippuric acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.109 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 194.0465
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0459
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$SPLASH: splash10-0006-9100000000-04eac5327315b8bb3e39
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0396 282 7
  74.0248 718 18
  93.0347 39746 999
  94.0385 706 17
  100.0042 194 4
  121.0294 120 3
  123.0464 46 1
  150.0566 7726 194
  194.0468 938 23
//