ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001750
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BUTOXYCARBONYLMETHYL BUTYL ESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID BUTOXYCARBONYLMETHYL BUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₄O₆
CH$EXACT_MASS: 336.15729
CH$SMILES: CCCCOC(=O)COC(=O)c(c1)c(ccc1)C(=O)OCCCC
CH$IUPAC: InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
CH$LINK: INCHIKEY GOJCZVPJCKEBQV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023938

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$SPLASH: splash10-0bta-0692000000-ad714ee6a592ec962d8d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  61 4.28 43
  65 1.31 13
  66 1.17 12
  75 0.45 5
  76 0.45 5
  77 19.38 194
  78 0.4 4
  84 0.28 3
  89 0.15 2
  92 0.17 2
  101 0.44 4
  103 0.12 1
  104 1.3 13
  105 3.79 38
  106 0.41 4
  108 14.38 144
  115 0.17 2
  117 8.59 86
  118 0.55 6
  119 0.3 3
  121 0.57 6
  122 0.15 2
  123 0.4 4
  125 7.44 74
  129 0.13 1
  131 0.37 4
  132 0.74 7
  133 29.99 300
  134 2.25 23
  135 0.87 9
  143 1.89 19
  145 2.44 24
  147 2.99 30
  149 82.45 825
  150 10.65 107
  151 1.4 14
  157 0.18 2
  159 0.19 2
  160 0.96 10
  161 0.47 5
  162 0.28 3
  163 0.87 9
  173 0.13 1
  175 0.44 4
  177 0.52 5
  179 0.24 2
  187 0.66 7
  188 0.14 1
  189 4.5 45
  190 0.74 7
  191 0.37 4
  205 99.99 999
  206 31.09 311
  207 6.89 69
  208 0.76 8
  209 0.13 1
  223 2.21 22
  224 0.38 4
  233 0.19 2
  235 0.31 3
  237 0.13 1
  245 0.39 4
  247 1.7 17
  248 0.24 2
  249 0.26 3
  253 0.1 1
  263 90.42 904
  264 26.08 261
  265 3.93 39
  266 0.32 3
  281 0.54 5
  321 0.12 1
  335 0.96 10
  337 55.69 557
  338 15.05 151
  339 2.56 26
  340 0.4 4
  375 2.3 23
  376 0.54 5
  377 0.96 10
  378 0.21 2
  393 0.23 2
//