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MassBank Record: KO001094

Hippuric acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001094
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a6r-9000000000-1beabd6a9820b379f52f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  26.000 54455.5 20
  42.300 69307.0 25
  45.300 84158.5 30
  46.300 267327.0 97
  56.200 99010.0 36
  59.100 2762379.0 999
  60.200 1039605.0 376
  61.300 84158.5 30
  77.200 2247527.0 813
  85.500 24752.5 9
  87.800 113861.5 41
  102.200 222772.5 81
  104.100 34653.5 13
  105.000 54455.5 20
  116.300 39604.0 14
  117.900 49505.0 18
  121.900 9901.0 4
  131.600 202970.5 73
  133.900 24752.5 9
//

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