ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005968
RECORD_TITLE: ISOPROPYL BENZOATE; CI-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$NAME: ISOPROPYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: CC(C)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
CH$LINK: INCHIKEY FEXQDZTYJVXMOS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9044746

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0ab9-1900000000-8be2efde014d7544b08b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  76 2.06 21
  77 36.42 364
  78 3.95 40
  79 7.74 77
  104 3.74 37
  105 99.99 999
  106 14.09 141
  107 1.11 11
  119 2.35 24
  121 1.11 11
  122 20.55 206
  123 74.96 750
  124 6.21 62
  131 2.15 22
  146 5.05 51
  149 6.5 65
  163 8.51 85
  164 23.66 237
  165 4.1 41
//