ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003528
RECORD_TITLE: HIPPURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
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$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0a6r-6900000000-9bebc859a11a987fc2d4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  30 2.7 27
  39 3.7 37
  45 1.6 16
  50 12.6 126
  52 3.3 33
  56 1.9 19
  74 3.6 36
  75 0.33 3
  76 5.3 53
  77 76.4 764
  78 6.8 68
  105 99.99 999
  106 7.9 79
  134 15 150
  135 28.7 287
  136 0.26 3
  161 1.2 12
  179 2 20
//