ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010233
RECORD_TITLE: 4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE (3A,4-TRANS-6,6A-TRANS); 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$NAME: 4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE (3A,4-TRANS-6,6A-TRANS)
CH$NAME: (4R,6S)-4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H19N3O2
CH$EXACT_MASS: 345.14773
CH$SMILES: Cc(c4)ccc(c4)N(C(=O)1)C(=O)C([H])(C([H])(c(c3)cccc3)2)C([H])1C([H])(C#N)N(C)2
CH$IUPAC: InChI=1S/C21H19N3O2/c1-13-8-10-15(11-9-13)24-20(25)17-16(12-22)23(2)19(18(17)21(24)26)14-6-4-3-5-7-14/h3-11,16-19H,1-2H3/t16-,17+,18+,19+/m0/s1
CH$LINK: INCHIKEY JCGYPVYGWLSUNO-WJFTUGDTSA-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$SPLASH: splash10-0aor-4900000000-dbf8bb4dd77f59cf5676
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  39 21.59 216
  41 10.96 110
  42 40.52 405
  51 31.63 316
  52 13.39 134
  63 13.74 137
  65 22.02 220
  67 9.56 96
  77 73.12 731
  78 34.79 348
  79 12.55 126
  80 15.38 154
  89 22.1 221
  90 11.82 118
  91 46.24 462
  92 18.83 188
  103 17.38 174
  104 30.96 310
  105 18.1 181
  106 11.49 115
  107 88.17 882
  115 59.62 596
  116 53.21 532
  117 18.69 187
  118 46.11 461
  130 11.39 114
  131 24.79 248
  132 46.09 461
  133 34.14 341
  143 20.06 201
  144 5.01 50
  154 5.75 58
  155 3.09 31
  156 12.45 125
  157 99.99 999
  158 51.67 517
  159 6.24 62
  160 29.9 299
  168 12.47 125
  169 3.46 35
  182 6.31 63
  183 37.76 378
  184 13.13 131
  185 4.1 41
  186 3.67 37
  187 26.08 261
  188 5.2 52
  237 9.2 92
  268 10.92 109
  344 4.9 49
  345 29.73 297
  346 7.64 76
//
