ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009673
RECORD_TITLE: 3-METHYLBENZYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA
CH$NAME: 3-METHYLBENZYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H14O2
CH$EXACT_MASS: 226.09938
CH$SMILES: Cc(c2)cc(cc2)COC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H14O2/c1-12-6-5-7-13(10-12)11-17-15(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3
CH$LINK: INCHIKEY PNDUDVIQWFVXIO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10324507
AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0a4i-9800000000-3c780e7524a66a184e36
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  26 1.6 16
  27 6.2 62
  29 6.8 68
  31 0.1 1
  38 2.8 28
  39 12.1 121
  40 1.5 15
  41 0.23 2
  43 1.3 13
  44 4.8 48
  45 7.8 78
  50 0.92 9
  51 24.1 241
  52 3.7 37
  53 2 20
  62 0.17 2
  63 4.8 48
  64 1.4 14
  65 9.8 98
  66 0.14 1
  74 2 20
  75 1.8 18
  76 2.9 29
  77 4.58 46
  78 9.1 91
  79 7 70
  89 2.9 29
  90 0.18 2
  91 21 210
  92 3.3 33
  93 5.7 57
  103 0.56 6
  104 5.5 55
  105 99.99 999
  106 8.7 87
  107 0.37 4
  119 12 120
  120 8.9 89
  121 4.8 48
  122 1.5 15
  123 1.2 12
  136 3.8 38
  208 1.1 11
  226 2.19 22
  227 3.7 37
//
