ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010198
RECORD_TITLE: 5-HYDROXY-5-METHOXYCARBONYL-1-PHENYL-1-PENTEN-3-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KANEMASA S, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 5-HYDROXY-5-METHOXYCARBONYL-1-PHENYL-1-PENTEN-3-ONE
CH$NAME: METHYL 2-HYDROXY-6-PHENYL-4-OXO-5-HEXENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄O₄
CH$EXACT_MASS: 234.08921
CH$SMILES: COC(=O)C(O)CC(=O)C=Cc(c1)cccc1
CH$IUPAC: InChI=1S/C13H14O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-8,12,15H,9H2,1H3/b8-7+
CH$LINK: INCHIKEY LJWUPYNWZLDBFB-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$SPLASH: splash10-0ue9-6900000000-19a8b4a21161436b8fa5
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  31 4.09 41
  33 3.78 38
  39 6.83 68
  41 1.91 19
  42 2.15 22
  43 15.05 151
  44 4.05 41
  46 3.52 35
  51 7.55 76
  52 22.68 227
  53 3.97 40
  56 1.66 17
  58 1.53 15
  59 12 120
  61 1.51 15
  63 5.19 52
  65 3.07 31
  71 4.42 44
  74 2.98 30
  75 5.75 58
  76 9.07 91
  77 62.5 625
  78 6.13 61
  89 2.09 21
  91 7.12 71
  101 2.59 26
  102 21.42 214
  103 76.23 762
  104 14.29 143
  105 1.86 19
  116 7.95 80
  117 5.19 52
  125 1.79 18
  127 3.12 31
  128 4.01 40
  129 3.72 37
  131 99.99 999
  132 9.78 98
  145 9.99 100
  147 8.97 90
  175 4.98 50
  216 3.55 36
  234 11.23 112
  235 1.5 15
//