ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000059
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID ISOAMYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)CCOC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C13H18O2/c1-10(2)8-9-15-13(14)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
CH$LINK: INCHIKEY ZMSLAZFPMYEGIT-UHFFFAOYSA-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$SPLASH: splash10-01bc-9500000000-4413714fdbe328584ef2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  27 8.91 89
  29 11.88 119
  39 15.38 154
  40 1.32 13
  41 21.12 211
  42 8.32 83
  43 87.13 871
  44 2.64 26
  50 1.25 13
  51 3.56 36
  55 23.23 232
  63 5.35 54
  64 1.72 17
  65 31.02 310
  66 1.52 15
  69 2.11 21
  70 70.56 706
  71 35.78 358
  72 1.52 15
  77 4.09 41
  79 1.98 20
  89 7.13 71
  90 12.01 120
  91 63.37 634
  92 5.48 55
  93 4.62 46
  118 77.23 772
  119 99.99 999
  120 8.58 86
  135 2.77 28
  136 57.1 571
  137 31.68 317
  138 2.31 23
  206 2.64 26
//