ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002238
RECORD_TITLE: PARA-METHYLHIPPURIC 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$NAME: PARA-METHYLHIPPURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁NO₃
CH$EXACT_MASS: 193.07389
CH$SMILES: OC(=O)CNC(=O)c(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
CH$LINK: INCHIKEY NRSCPTLHWVWLLH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00181580

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$SPLASH: splash10-014i-5900000000-3993dac60df8a66d7eb9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51 4.11 41
  56 1.61 16
  62 2.54 25
  63 7.7 77
  64 3.22 32
  65 30.06 301
  66 1.93 19
  73 1.25 13
  74 1.61 16
  77 1.61 16
  89 8.31 83
  90 8.95 90
  91 17.67 177
  92 6.05 61
  105 1.29 13
  118 11.54 115
  119 99.99 999
  120 10.04 100
  148 10.93 109
  149 17.11 171
  150 1.57 16
  193 1.25 13
//