ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000064
RECORD_TITLE: ISOPROPYL ORTHO TOLUATE (1,1,1,2,3,3,3-D7); 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$NAME: ISOPROPYL ORTHO TOLUATE (1,1,1,2,3,3,3-D7)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-8(2)13-11(12)10-7-5-4-6-9(10)3/h4-8H,1-3H3/i1D3,2D3,8D
CH$LINK: INCHIKEY GKOTWEXRHKVLLK-UNAVHCQLSA-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$SPLASH: splash10-014i-5900000000-2cd9037d2998bb066d1e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  28 1.52 15
  30 5.07 51
  31 3.89 39
  39 6.26 63
  41 2.37 24
  42 1.52 15
  43 1.69 17
  45 2.54 25
  46 10.65 107
  50 17.58 176
  51 1.94 19
  63 3.47 35
  65 15.89 159
  66 2.96 30
  89 4.4 44
  90 11.41 114
  91 41.42 414
  92 10.99 110
  93 1.78 18
  118 41.25 413
  119 99.99 999
  120 11.67 117
  135 1.94 19
  136 1.69 17
  137 51.9 519
  138 6.76 68
  185 12 120
  186 1.01 10
//