ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010255
RECORD_TITLE: DIMETHYL (3R*,5S*,6R*)-3-PHENYL-2,3,4,5,6,7-HEXAHYDROINDEN-1(H)-ONE-5,6-DICARBOXYLATE; 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$NAME: DIMETHYL (3R*,5S*,6R*)-3-PHENYL-2,3,4,5,6,7-HEXAHYDROINDEN-1(H)-ONE-5,6-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀O₅
CH$EXACT_MASS: 328.13107
CH$SMILES: COC(=O)C(C1)C(C(=O)OC)CC(C2c(c3)cccc3)=C1C(=O)C2
CH$IUPAC: InChI=1S/C19H20O5/c1-23-18(21)15-8-13-12(11-6-4-3-5-7-11)10-17(20)14(13)9-16(15)19(22)24-2/h3-7,12,15-16H,8-10H2,1-2H3/t12-,15+,16-/m1/s1
CH$LINK: INCHIKEY ILKGAHQRSGVBBZ-UHOFOFEASA-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$SPLASH: splash10-0aor-5973000000-38f476fb0c2c75b7e878
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51 9.11 91
  59 95.21 952
  77 21.72 217
  78 16.1 161
  79 5.43 54
  91 13.7 137
  103 21.85 219
  104 15.54 155
  105 29.18 292
  115 10.53 105
  128 6.74 67
  131 17.73 177
  132 5.95 60
  141 7.59 76
  152 10.87 109
  153 7.96 80
  165 28.18 282
  166 12.61 126
  167 48.85 489
  168 8.61 86
  178 9.84 98
  179 11.89 119
  180 6.83 68
  181 16.48 165
  208 9.01 90
  209 99.99 999
  210 17.13 171
  268 29.69 297
  269 49.15 492
  270 11.32 113
  297 22.1 221
  298 5.57 56
  328 85.81 858
  329 19.91 199
//

MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010255

**DIMETHYL (3R,5S,6R*)-3-PHENYL-2,3,4,5,6,7-HEXAHYDROINDEN-1(H)-ONE-5,6-DICARBOXYLATE; EI-B; MS**