ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006514
RECORD_TITLE: BENZYL PENTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: BENZYL PENTANOATE
CH$NAME: BENZYL VALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCC(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
CH$LINK: INCHIKEY YZJCDVRXBOPXSQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6065052

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-052f-9200000000-6e5426032af29fb6de7c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  27 5.71 57
  29 6.6 66
  39 11.21 112
  41 14.75 148
  42 3.12 31
  43 6.17 62
  50 1.58 16
  51 6.21 62
  52 1.45 15
  55 1.45 15
  57 27.1 271
  58 1.21 12
  59 3.2 32
  63 3.2 32
  64 1.03 10
  65 12.92 129
  69 1.19 12
  77 8.54 85
  78 2.29 23
  79 7 70
  85 20.71 207
  86 1.03 10
  89 4.29 43
  90 10.45 105
  91 99.99 999
  92 12.03 120
  105 2.66 27
  107 5.5 55
  108 57.98 580
  109 4.81 48
  192 14.57 146
  193 1.77 18
//