ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002228
RECORD_TITLE: TRANS-ACONITIC ACID TRIMETHYL 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$NAME: TRANS-ACONITIC ACID TRIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₂O₆
CH$EXACT_MASS: 216.06339
CH$SMILES: COC(=O)CC(=CC(=O)OC)C(=O)OC
CH$IUPAC: InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
CH$LINK: INCHIKEY DZAIBGWGBBQGPZ-GQCTYLIASA-N

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$SPLASH: splash10-01bi-2900000000-e5e0d24f5aeb8dcff78a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  43 0.7 7
  45 5.6 56
  47 0.9 9
  50 0.32 3
  51 9.6 96
  52 8.9 89
  53 38 380
  54 0.63 6
  55 16.9 169
  56 0.7 7
  58 0.7 7
  59 4.81 48
  60 0.9 9
  61 0.9 9
  63 1.1 11
  65 0.14 1
  66 0.7 7
  67 8.6 86
  68 3.9 39
  69 0.65 7
  70 0.9 9
  71 0.9 9
  75 7.5 75
  79 0.7 7
  80 4.2 42
  81 9.3 93
  82 5.1 51
  83 2.88 29
  84 4.6 46
  85 4.6 46
  86 1.1 11
  87 0.21 2
  89 1.4 14
  95 2.8 28
  96 0.9 9
  97 0.42 4
  98 0.7 7
  99 1.1 11
  101 3.9 39
  107 0.23 2
  108 4.4 44
  110 9.8 98
  111 63.6 636
  112 1.43 14
  113 4.9 49
  114 1.4 14
  115 0.9 9
  116 0.14 1
  123 8.4 84
  124 1.1 11
  127 9.1 91
  129 0.93 9
  130 0.9 9
  133 1.8 18
  136 0.7 7
  137 0.07 1
  138 20.1 201
  139 66.6 666
  140 7.5 75
  142 0.16 2
  143 7.5 75
  144 0.9 9
  147 0.7 7
  151 0.32 3
  152 0.9 9
  155 9.3 93
  156 2.5 25
  157 1.1 11
  166 99.99 999
  167 53 530
  168 5.1 51
  169 0.09 1
  170 23.4 234
  171 61.7 617
  172 6.1 61
  173 0.11 1
  183 1.4 14
  198 31.9 319
  199 41 410
  200 0.49 5
  201 0.7 7
  215 3.7 37
//