ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002204
RECORD_TITLE: 4-N-BUTYLBENZOIC 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$NAME: 4-N-BUTYLBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: CCCCc(c1)ccc(c1)C(=O)OC
CH$IUPAC: InChI=1S/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3
CH$LINK: INCHIKEY XJRYQLPELPLPHZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3066637

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$SPLASH: splash10-0gvp-3900000000-096bbde31a3692198c42
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  45 5.4 54
  50 4.5 45
  51 6.3 63
  52 0.27 3
  53 6.3 63
  55 5.4 54
  58 5.4 54
  62 0.27 3
  63 5.4 54
  65 7.2 72
  66 1.8 18
  77 0.99 10
  78 4.5 45
  79 2.7 27
  89 10.8 108
  90 1.62 16
  91 96.3 963
  92 6.3 63
  102 3.6 36
  103 0.45 5
  104 4.5 45
  105 2.7 27
  107 5.4 54
  110 0.45 5
  115 5.4 54
  116 4.5 45
  118 17.1 171
  119 1.44 14
  120 3.6 36
  121 28.8 288
  131 5.4 54
  133 1.53 15
  134 5.4 54
  135 9 90
  141 1.8 18
  143 0.27 3
  149 87.3 873
  150 99.99 999
  151 8.1 81
  152 0.27 3
  161 66.6 666
  162 10.8 108
  163 5.4 54
  164 0.36 4
  178 5.4 54
  191 5.4 54
  192 54.9 549
  193 5.4 54
//