ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000063
RECORD_TITLE: ISOPROPYL ORTHO TOLUATE (1,1,1,3,3,3-D6); 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$NAME: ISOPROPYL ORTHO TOLUATE (1,1,1,3,3,3-D6)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3/i1D3,2D3
CH$LINK: INCHIKEY GKOTWEXRHKVLLK-WFGJKAKNSA-N

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$SPLASH: splash10-014i-6900000000-7c4b4374f90150bdc357
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  28 1.35 14
  29 2.83 28
  30 2.36 24
  39 7.74 77
  41 3.37 34
  43 1.08 11
  45 5.93 59
  46 4.04 40
  49 14.81 148
  51 3.03 30
  63 5.39 54
  65 24.24 242
  66 1.35 14
  77 2.02 20
  79 1.35 14
  89 5.93 59
  90 13.13 131
  91 48.89 489
  92 11.45 115
  93 1.89 19
  118 42.42 424
  119 99.99 999
  120 12.12 121
  135 3.37 34
  136 3.97 40
  137 48.35 484
  138 4.04 40
  183 0.61 6
  184 8.08 81
  185 0.67 7
//