ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011905
RECORD_TITLE: DICUMAROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: DICUMAROL
CH$NAME: 3,3'-METHYLENEBIS(4-HYDROXYCOUMARIN)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₂O₆
CH$EXACT_MASS: 336.06339
CH$SMILES: O=C(O1)C(CC(C(=O)3)=C(O)c(c4)c(ccc4)O3)=C(O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
CH$LINK: CAS 66-76-2
CH$LINK: NIKKAJI J4.845C
CH$LINK: INCHIKEY DOBMPNYZJYQDGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021729

AC$INSTRUMENT: HITACHI M-2500
AC$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$SPLASH: splash10-0079-6914000000-95659ff5087535a07662
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  18 2.46 25
  26 1.35 14
  27 1.52 15
  28 1.41 14
  37 1.34 13
  38 4.05 41
  39 7.9 79
  42 1.36 14
  43 1.32 13
  50 5.01 50
  51 6.3 63
  52 1.28 13
  53 4.93 49
  55 2.21 22
  61 1.44 14
  62 4.02 40
  63 13.7 137
  64 11.9 119
  65 17.02 170
  66 1.88 19
  67 1.67 17
  69 1.6 16
  74 2.35 24
  75 3.06 31
  76 5.87 59
  77 10.82 108
  78 1.75 18
  79 1.01 10
  88 1.05 11
  89 3.15 32
  90 1.48 15
  91 3.19 32
  92 38.36 384
  93 13.69 137
  94 2.17 22
  101 1.34 13
  102 3.56 36
  103 3.25 33
  104 2.71 27
  105 3.35 34
  107 2.48 25
  115 4.61 46
  118 2.36 24
  119 1.41 14
  120 39.43 394
  121 70.73 707
  122 5.48 55
  130 1.15 12
  131 6.97 70
  132 1.51 15
  134 5.3 53
  146 4 40
  147 4.23 42
  159 1.21 12
  160 3.79 38
  162 34.1 341
  163 4.03 40
  174 10.53 105
  175 11.95 120
  176 2.71 27
  186 2.25 23
  187 22.66 227
  188 8.51 85
  189 1.27 13
  215 34.11 341
  216 4.79 48
  262 1.79 18
  289 1.96 20
  290 5.85 59
  291 1.38 14
  336 99.99 999
  337 21.43 214
  338 3.47 35
//