ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001731
RECORD_TITLE: 1,2,3-PROPENETRICARBOXYLIC ACID TRIBUTYL ESTER; EI-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$NAME: 1,2,3-PROPENETRICARBOXYLIC ACID TRIBUTYL ESTER
CH$NAME: TRIBUTYL ACONITATE (CIS)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₃₀O₆
CH$EXACT_MASS: 342.20424
CH$SMILES: CCCCOC(=O)CC(C(=O)OCCCC)=C([H])C(=O)OCCCC
CH$IUPAC: InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13+
CH$LINK: INCHIKEY BANLNYYTSYHBAP-FYWRMAATSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0bt9-2920000000-92be0593df6bdd79f72a
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  29 9.45 95
  41 12.97 130
  42 0.95 10
  55 2.02 20
  56 7.83 78
  57 79.54 795
  58 3.65 37
  75 1.15 12
  84 2.11 21
  85 0.66 7
  86 0.22 2
  101 0.63 6
  111 0.72 7
  112 99.99 999
  113 8.89 89
  114 2.04 20
  115 6.63 66
  117 0.15 2
  122 0.89 9
  123 2.31 23
  128 0.53 5
  129 3.97 40
  130 4.49 45
  131 1.01 10
  138 8.92 89
  139 17.92 179
  140 3.99 40
  141 0.78 8
  142 0.43 4
  153 0.27 3
  156 73.97 740
  157 78.98 790
  158 7.68 77
  159 1.24 12
  166 2.68 27
  167 1.89 19
  168 13.74 137
  169 2.27 23
  170 0.75 8
  171 0.14 1
  173 0.1 1
  174 0.68 7
  175 0.75 8
  183 0.27 3
  184 0.8 8
  185 7.04 70
  186 2.8 28
  187 0.85 9
  194 0.61 6
  195 0.23 2
  196 0.66 7
  197 0.25 3
  211 1.36 14
  212 18.24 182
  213 29.14 291
  214 3.56 36
  215 0.64 6
  227 0.28 3
  229 0.3 3
  230 0.94 9
  231 2.91 29
  232 0.24 2
  240 0.84 8
  241 3.91 39
  242 2.73 27
  243 0.38 4
  268 7.02 70
  269 16.34 163
  270 3.66 37
  271 0.41 4
  286 0.72 7
  287 1.42 14
  288 0.12 1
  342 1.24 12
  343 0.76 8
//