ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000055
RECORD_TITLE: ISOBUTYL 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$NAME: ISOBUTYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CC(C)COC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-9(2)8-14-12(13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3
CH$LINK: INCHIKEY WBNOXPDHXZDLCY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90186024

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$SPLASH: splash10-014i-8900000000-2071c1b9030dee85e8a0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  27 6.66 67
  29 15.74 157
  39 16.46 165
  41 25.54 255
  43 2.54 25
  50 1.21 12
  51 3.63 36
  55 1.21 12
  56 7.38 74
  57 28.27 283
  63 5.69 57
  65 28.39 284
  77 2.42 24
  89 6.96 70
  90 12.11 121
  91 63.32 633
  92 5.33 53
  93 2 20
  118 63.14 631
  119 99.99 999
  120 8.17 82
  136 42.86 429
  137 17.68 177
  138 1 10
  192 4.78 48
  193 0.48 5
//