ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000056
RECORD_TITLE: ISOBUTYL PARA 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$NAME: ISOBUTYL PARA TOLUATE
CH$NAME: PARA 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)ccc(C)c1
CH$IUPAC: InChI=1S/C12H16O2/c1-9(2)8-14-12(13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
CH$LINK: INCHIKEY IELVQABKIBOBRG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70183495

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$SPLASH: splash10-014r-5900000000-d1a4190378aed0939aeb
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  27 1.27 13
  29 2.77 28
  39 4.87 49
  41 5.75 58
  43 1.11 11
  51 1.11 11
  55 0.72 7
  56 7.63 76
  57 1.11 11
  63 2.38 24
  65 13.83 138
  89 3.21 32
  90 1.83 18
  91 38.16 382
  92 5.64 56
  93 5.03 50
  119 99.99 999
  120 8.74 87
  136 19.08 191
  137 38.11 381
  138 2.77 28
//