ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002236
RECORD_TITLE: ORTHO-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$NAME: ORTHO-METHYLHIPPURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁NO₃
CH$EXACT_MASS: 193.07389
CH$SMILES: OC(=O)CNC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
CH$LINK: INCHIKEY YOEBAVRJHRCKRE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60194818

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$SPLASH: splash10-014l-8900000000-f3facdb25edf52b32bf5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51 4.89 49
  56 2.44 24
  62 2.44 24
  63 7.69 77
  64 3.14 31
  65 31.11 311
  66 2.79 28
  73 2.44 24
  74 3.14 31
  77 2.44 24
  89 13.28 133
  90 21.67 217
  91 86.71 867
  92 10.48 105
  105 2.09 21
  117 4.89 49
  118 72.72 727
  119 99.99 999
  120 8.74 87
  148 2.09 21
  149 2.44 24
  175 2.79 28
  193 8.04 80
//