MassBank Record: RP015901



 alpha-Hydroxyhippuric acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP015901
RECORD_TITLE: alpha-Hydroxyhippuric acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.102 min AC$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$SPLASH: splash10-00dj-0900000000-4f0e9682243505f91188 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 51.0231 52 1 72.0657 80 1 76.0058 104 2 83.0606 66 1 85.0626 60 1 93.9901 54 1 108.0183 58 1 113.9979 58 1 114.0472 84 1 119.0323 66 1 121.0284 50422 999 122.0313 3394 67 123.032 138 2 142.0057 54 1 150.0551 168 3 151.0025 52 1 165.049 52 1 178.0495 1118 22 179.0542 118 2 189.99 64 1 196.06 40126 795 //