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MassBank Record: KO001093

Hippuric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001093
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H065

CH$NAME: Hippurate
CH$NAME: N-Benzoylglycine
CH$NAME: Benzoylaminoacetic acid
CH$NAME: Hippuric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9NO3
CH$EXACT_MASS: 179.05824
CH$SMILES: OC(=O)CNC(=O)c(c1)cccc1
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$LINK: NIKKAJI J1.562H
CH$LINK: PUBCHEM SID:4741
CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9046073

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9200000000-d20e52137daf3db2f638
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  26.000 44554.5 4
  42.000 29703.0 3
  45.000 123762.5 11
  46.100 341584.5 30
  56.000 544555.0 48
  59.100 4311885.5 378
  60.200 1539605.5 135
  61.000 103960.5 9
  62.100 49505.0 4
  73.800 44554.5 4
  77.200 11405952.0 999
  85.500 74257.5 7
  88.200 425743.0 37
  89.300 108911.0 10
  102.300 207921.0 18
  104.100 222772.5 20
  105.000 59406.0 5
  107.100 34653.5 3
  116.100 782179.0 69
  117.300 19802.0 2
  118.500 202970.5 18
  120.100 29703.0 3
  131.300 49505.0 4
  132.000 1470298.5 129
  134.000 1950497.0 171
  134.400 485149.0 42
  142.700 19802.0 2
  144.900 24752.5 2
  159.800 19802.0 2
  178.200 108911.0 10
//

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