ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000309
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CC(C)CCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
CH$LINK: INCHIKEY MLLAPOCBLWUFAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8047185

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$SPLASH: splash10-00di-9100000000-b6811b5cb0cc56e87860
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  27 6 60
  28 1 10
  29 4.6 46
  39 0.43 4
  41 8.5 85
  42 9.2 92
  43 8.1 81
  50 0.34 3
  51 13.1 131
  52 1 10
  55 23.2 232
  56 0.14 1
  69 2.9 29
  70 99.99 999
  71 6.2 62
  76 0.21 2
  77 36.9 369
  78 3 30
  79 4.3 43
  105 7.5 75
  106 6.3 63
  122 6.2 62
  123 25.5 255
  124 0.21 2
  149 1 10
//