ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009730
RECORD_TITLE: BENZOIC ACID ISOPENTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: BENZOIC ACID ISOPENTYL ESTER
CH$NAME: ISOPENTYL 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$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05fr-9600000000-af091f811227070173b4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41 1.48 15
  42 6.26 63
  43 3.59 36
  55 17.88 179
  56 1 10
  69 2.36 24
  70 99.99 999
  71 6.2 62
  77 12.3 123
  78 1.23 12
  79 3.1 31
  105 69.04 690
  106 6.15 62
  122 7.87 79
  123 31.55 316
  124 2.45 25
  192 0.19 2
//