ACCESSION: MSBNK-Keio_Univ-KO001092
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-003r-2900000000-a8b444dcb0522a2aab6d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  45.000 128713.0 2
  46.100 415842.0 6
  50.000 29703.0 1
  56.200 985149.5 15
  59.100 5891095.0 90
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  77.200 13386152.0 204
  80.300 24752.5 1
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  89.100 178218.0 3
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  94.800 9901.0 1
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  116.200 2475250.0 38
  117.000 103960.5 2
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  134.000 65430758.5 999
  142.400 29703.0 1
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  178.400 30039634.0 459
//