MassBank Record: RP013003



 Hippuric 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: RP013003
RECORD_TITLE: Hippuric acid; LC-ESI-QTOF; MS2; CE: 40; 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 130

CH$NAME: Hippuric acid CH$NAME: 2-benzamidoacetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H9NO3 CH$EXACT_MASS: 179.0582 CH$SMILES: OC(=O)CNC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) CH$LINK: CAS 495-69-2 CH$LINK: CHEBI 18089 CH$LINK: KEGG C01586 CH$LINK: PUBCHEM CID:464 CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 451
AC$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 2.762 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 105.0333 MS$FOCUSED_ION: PRECURSOR_M/Z 180.0655 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: splash10-004i-9100000000-0186abc1cb43615c0ae7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 49.0073 138 1 67.0541 206 1 68.9971 148 1 77.0381 115182 999 78.0417 5718 49 81.0333 1078 9 95.0489 44464 385 96.0523 2158 18 104.0492 122 1 105.0334 17532 152 105.0441 15256 132 106.0374 930 8 //