ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011032
RECORD_TITLE: METHYL 4-HYDROXY-4-(2-TROPONYL)-2-BUTENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 4-HYDROXY-4-(2-TROPONYL)-2-BUTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂O₄
CH$EXACT_MASS: 220.07356
CH$SMILES: COC(=O)C=CC(O)C(=C1)C(=O)C=CC=C1
CH$IUPAC: InChI=1S/C12H12O4/c1-16-12(15)8-7-11(14)9-5-3-2-4-6-10(9)13/h2-8,11,14H,1H3/b8-7+
CH$LINK: INCHIKEY PYVWHKSVWRXPFG-BQYQJAHWSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-06ui-3910000000-63518bf925458934f5b3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39 24.4 244
  52 44.46 445
  56 41.39 414
  63 16.07 161
  77 77.98 780
  78 33.03 330
  79 21.13 211
  89 18.44 184
  90 25.24 252
  103 22.45 225
  104 16 160
  105 64.51 645
  106 25.81 258
  107 40.47 405
  116 35.66 357
  131 86.46 865
  132 29.87 299
  133 25 250
  135 16.17 162
  144 16.5 165
  147 22.33 223
  159 70.08 701
  160 66.03 660
  161 59.72 597
  162 7.93 79
  171 13.02 130
  187 5.57 56
  188 99.99 999
  189 49.32 493
  190 6.06 61
  191 16.97 170
  192 4.72 47
  202 13.58 136
  203 5.48 55
  220 61.24 612
  221 9.06 91
//