ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001756
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER
CH$NAME: METHYLBUTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆O₄
CH$EXACT_MASS: 236.10486
CH$SMILES: CCCCOC(=O)c(c1)c(ccc1)C(=O)OC
CH$IUPAC: InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3
CH$LINK: INCHIKEY XXFSYINDUHLBIL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7074325

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-03dr-0940000000-f17f358811a04d0416df
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  63 0.3 3
  64 0.21 2
  65 0.78 8
  66 0.41 4
  74 0.28 3
  75 0.56 6
  76 1.04 10
  77 0.73 7
  78 0.53 5
  91 1.25 13
  92 4.43 44
  93 2.59 26
  94 0.41 4
  104 1.26 13
  105 4.64 46
  106 0.49 5
  107 0.9 9
  108 6.4 64
  112 15.29 153
  115 0.14 1
  116 0.12 1
  117 0.12 1
  118 0.22 2
  119 0.42 4
  120 0.67 7
  121 0.77 8
  122 0.38 4
  123 0.46 5
  129 0.2 2
  131 0.45 5
  132 0.29 3
  133 2.53 25
  134 0.35 4
  135 2.75 28
  136 0.88 9
  137 0.89 9
  138 0.12 1
  139 0.11 1
  142 0.14 1
  143 0.72 7
  144 0.14 1
  145 1.4 14
  146 2.1 21
  149 52.7 527
  150 6.75 68
  151 0.91 9
  152 0.1 1
  155 0.14 1
  158 1.91 19
  160 1.23 12
  163 99.99 999
  164 34.11 341
  165 6.89 69
  166 0.48 5
  167 0.1 1
  173 0.14 1
  175 0.66 7
  177 5.07 51
  178 0.76 8
  179 0.47 5
  180 0.1 1
  181 8.57 86
  182 0.91 9
  183 0.16 2
  187 0.77 8
  188 0.13 1
  189 4.26 43
  190 0.56 6
  191 0.38 4
  193 0.19 2
  195 0.13 1
  201 0.13 1
  203 0.48 5
  205 39.44 394
  206 10.94 109
  207 1.55 16
  208 0.22 2
  221 0.73 7
  223 0.18 2
  235 1.04 10
  237 66.36 664
  238 24.82 248
  239 3.92 39
  240 0.39 4
  275 0.43 4
  277 0.8 8
  278 0.12 1
//