MassBank Record: RP015903



 alpha-Hydroxyhippuric 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: 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 //