ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000050
RECORD_TITLE: ISOPROPYL ORTHO TOLUATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ISOPROPYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID ISOPROPYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3
CH$LINK: INCHIKEY GKOTWEXRHKVLLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50454978

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-014i-5900000000-777b5e2de90f87313538
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  27 4.53 45
  39 11.06 111
  41 9.83 98
  43 11.64 116
  51 1.94 19
  59 1.03 10
  63 3.75 38
  65 15.52 155
  77 3.1 31
  79 1.42 14
  89 8.15 82
  90 24.97 250
  91 60.09 601
  92 5.82 58
  118 99.99 999
  119 80.34 803
  120 7.12 71
  135 2.52 25
  136 52.72 527
  137 4.59 46
  178 14.42 144
  179 1.88 19
//