ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000308
RECORD_TITLE: ISOBUTYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ISOBUTYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)COC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
CH$LINK: COMPTOX DTXSID6047074
CH$LINK: INCHIKEY KYZHGEFMXZOSJN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:61048

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0a4i-8900000000-2a7bd0389fcec283ddef
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  27 5.7 57
  28 1.4 14
  29 6.2 62
  39 0.55 6
  41 9.9 99
  42 1 10
  43 2.2 22
  50 0.55 6
  51 18.5 185
  52 1.4 14
  55 1.8 18
  56 3.02 30
  57 3 30
  73 1.5 15
  74 1.2 12
  75 0.13 1
  76 2.7 27
  77 45 450
  78 3.7 37
  79 0.42 4
  105 99.99 999
  106 8.3 83
  122 2.7 27
  123 5.11 51
  124 4.1 41
//