ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002234
RECORD_TITLE: HIPPURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9046073

AC$INSTRUMENT: VARIAN MAT-44
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a6r-8900000000-01e7057139a995115ddb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51 35.68 357
  52 3.01 30
  53 1.18 12
  55 1.82 18
  56 2.78 28
  57 2.09 21
  67 1.25 13
  69 2.36 24
  73 1.56 16
  74 4.19 42
  75 3.58 36
  76 11.81 118
  77 95.99 960
  78 7.62 76
  81 1.21 12
  103 1.18 12
  104 10.97 110
  105 99.99 999
  106 12.54 125
  133 1.18 12
  134 21.08 211
  135 27.18 272
  136 2.7 27
  161 1.25 13
  179 2.47 25
//