ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010212
RECORD_TITLE: 4-METHOXYCARBONYL-5,6-DIPHENYL-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$NAME: 4-METHOXYCARBONYL-5,6-DIPHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE(3A,4-CIS-6,6A-TRANS)
CH$NAME: (4S,6S)-4-METHOXYCARBONYL-5,6-DIPHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₂₄N₂O₄
CH$EXACT_MASS: 440.17361
CH$SMILES: O=C(OC)C(C2([H])3)(N(C(c(c5)cccc5)(C2([H])C(=O)N(c(c4)ccc(C)c4)C3=O)[H])c(c1)cccc1)[H]
CH$IUPAC: InChI=1S/C27H24N2O4/c1-17-13-15-20(16-14-17)29-25(30)21-22(26(29)31)24(27(32)33-2)28(19-11-7-4-8-12-19)23(21)18-9-5-3-6-10-18/h3-16,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1
CH$LINK: INCHIKEY UNNLIGTYNIBHQK-UEQSERJNSA-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$SPLASH: splash10-001i-3139100000-3588a51bdf9abffac1df
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  38 3.04 30
  43 5.81 58
  51 3.52 35
  52 2.52 25
  77 13.7 137
  78 19.81 198
  91 4.71 47
  104 6.66 67
  115 8.03 80
  116 2.99 30
  117 4.9 49
  191 5.1 51
  220 27.76 278
  221 5.38 54
  272 14.87 149
  273 3.4 34
  287 4.69 47
  381 99.99 999
  382 28.63 286
  383 4.78 48
  440 22.11 221
  441 7.41 74
//