ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010231
RECORD_TITLE: 4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE (3A,4-CIS-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$NAME: 4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE (3A,4-CIS-6,6A-TRANS)
CH$NAME: (4S,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$IUPAC: InChI=1S/C21H19N3O2/c1-13-8-10-15(11-9-13)24-20(25)17-16(12-22)23(2)19(18(17)21(24)26)14-6-4-3-5-7-14/h3-11,16-19H,1-2H3/t16-,17-,18-,19-/m1/s1
CH$LINK: INCHIKEY JCGYPVYGWLSUNO-NCXUSEDFSA-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$SPLASH: splash10-0a4i-2902000000-2c39d64bdb5f5a384843
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39 6.62 66
  42 18.86 189
  51 5.94 59
  65 6.99 70
  77 14.02 140
  78 6.96 70
  82 20.06 201
  84 10.94 109
  89 6.03 60
  91 12.65 127
  104 7.4 74
  107 48.21 482
  108 9.34 93
  115 18.5 185
  116 18.02 180
  117 6.49 65
  118 19.56 196
  131 6.1 61
  132 11.1 111
  133 7.95 80
  143 8.22 82
  157 99.99 999
  158 91.21 912
  159 10.74 107
  160 76.13 761
  161 9.34 93
  183 24.54 245
  184 10.87 109
  268 12.22 122
  269 24.84 248
  344 15.23 152
  345 84.31 843
  346 20.18 202
//
