ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004259
RECORD_TITLE: 4-OCTYLBENZOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 4-OCTYLBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₄O₂
CH$EXACT_MASS: 248.17763
CH$SMILES: CCCCCCCCc(c1)ccc(c1)C(=O)OC
CH$IUPAC: InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-2/h10-13H,3-9H2,1-2H3
CH$LINK: INCHIKEY NKSKNAWLKUQLNY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2068929

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-0udm-4930000000-1965e70cf89847512739
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  39 4.4 44
  41 11.3 113
  42 2 20
  43 1.2 12
  51 3.4 34
  55 6.2 62
  56 1.3 13
  57 1.55 16
  59 2 20
  63 1.3 13
  65 2.7 27
  69 0.2 2
  77 7.5 75
  78 3.1 31
  79 1.3 13
  89 0.34 3
  90 7.5 75
  91 47.9 479
  92 4.4 44
  103 0.34 3
  104 2.4 24
  105 11 110
  106 2.7 27
  115 0.27 3
  117 2 20
  118 9.3 93
  119 7.9 79
  121 0.86 9
  131 8.2 82
  133 2 20
  135 6.5 65
  137 0.24 2
  149 43.1 431
  150 99.99 999
  151 9.6 96
  152 0.17 2
  163 5.8 58
  177 1.3 13
  189 5.8 58
  191 0.51 5
  217 25.8 258
  218 3.1 31
  248 38.9 389
  249 6.5 65
//