ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010232
RECORD_TITLE: 4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE (3A,4-CIS-6,6A-CIS); 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$NAME: 4-CYANO-5-METHYL-6-PHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE (3A,4-CIS-6,6A-CIS)
CH$NAME: (4S,6R)-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-MKXGPGLRSA-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$SPLASH: splash10-0a4i-0902000000-a911b0f4a5b55983614e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42 6.49 65
  65 2.69 27
  77 5.88 59
  78 3.15 32
  89 3.1 31
  91 5.91 59
  104 2.69 27
  107 11.33 113
  115 8.25 83
  116 10.75 108
  117 3.13 31
  118 14.06 141
  131 6.98 70
  132 6.85 69
  133 3.18 32
  143 3.78 38
  156 3 30
  157 89.76 898
  158 99.99 999
  159 11.42 114
  160 8.88 89
  183 9.76 98
  184 5.43 54
  268 7.17 72
  318 2.7 27
  344 6.77 68
  345 67.61 676
  346 17.26 173
//
