ACCESSION: MSBNK-Keio_Univ-KO001091
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-7f332f3c98391a276547
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
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  61.400 14851.5 1
  63.900 49505.0 1
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  69.100 19802.0 1
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  77.000 1594061.0 4
  78.000 1727724.5 4
  86.000 49505.0 1
  88.200 801981.0 2
  89.300 301980.5 1
  90.300 24752.5 1
  91.100 579208.5 1
  92.200 10168327.0 24
  93.200 19802.0 1
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  106.100 2212873.5 5
  110.100 84158.5 1
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  116.000 3767330.5 9
  116.900 118812.0 1
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  128.000 74257.5 1
  130.900 717822.5 2
  132.200 445545.0 1
  133.900 22579230.5 54
  141.900 455446.0 1
  142.300 198020.0 1
  143.300 19802.0 1
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  178.200 415010316.0 999
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//