ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000052
RECORD_TITLE: BUTYL 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$NAME: BUTYL ORTHO TOLUATE
CH$NAME: ORTHO TOLUIC ACID BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCOC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
CH$LINK: INCHIKEY GALQLODNTKQGFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50215703

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$SPLASH: splash10-014l-7900000000-83804270fa93cf6ad0ba
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  27 8.4 84
  29 25.21 252
  39 14.48 145
  41 26.97 270
  51 3.69 37
  55 2.9 29
  56 7.61 76
  57 16.3 163
  63 4.77 48
  64 1.14 11
  65 27.6 276
  77 3.07 31
  79 1.19 12
  89 5.91 59
  90 15.11 151
  91 67.75 678
  92 6.25 63
  93 2.1 21
  118 99.99 999
  119 92.05 921
  120 7.61 76
  135 3.52 35
  136 64.79 648
  137 16.07 161
  192 10.96 110
  193 1.31 13
//