ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001511
RECORD_TITLE: PENTYL 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$NAME: PENTYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
CH$LINK: INCHIKEY QKNZNUNCDJZTCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2051849

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$SPLASH: splash10-05fr-7900000000-a0692fa23c3ebfaf9f84
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  27 8.5 85
  28 1.73 17
  29 7.99 80
  39 5.57 56
  40 1.03 10
  41 10.92 109
  42 15.54 155
  43 6.65 67
  50 4.58 46
  51 17.27 173
  52 1.38 14
  55 12.82 128
  69 3.5 35
  70 26.33 263
  71 1.86 19
  74 1.03 10
  75 1.21 12
  76 2.98 30
  77 49.46 495
  78 4.19 42
  79 7.56 76
  105 99.99 999
  106 8.55 86
  107 1.08 11
  122 18.22 182
  123 81.1 811
  124 6.61 66
  135 1.34 13
  192 3.19 32
//