ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010213
RECORD_TITLE: 4-METHOXYCARBONYL-5,6-DIPHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE(3A,4-TRANS-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$NAME: 4-METHOXYCARBONYL-5,6-DIPHENYL-2-(PARA-TOLYL)PERHYDROPYRROLO(3,4-C)PYRROLE-1,3-DIONE(3A,4-TRANS-6,6A-CIS)
CH$NAME: (4R,6R)-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-NAVOZUGXSA-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$SPLASH: splash10-001i-4239200000-e2c24927be67ee990f48
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  38 2.53 25
  40 2.92 29
  42 3.17 32
  43 9.51 95
  51 3.83 38
  52 1.96 20
  55 2.59 26
  57 3.56 36
  65 2.07 21
  69 2.05 21
  77 11.48 115
  78 10.71 107
  91 4.63 46
  104 7.28 73
  105 2.19 22
  115 6.81 68
  116 2.68 27
  117 3.61 36
  128 2.11 21
  143 2.11 21
  180 2.71 27
  191 5.23 52
  193 2.52 25
  194 2.53 25
  217 1.71 17
  218 2.16 22
  219 2 20
  220 31.23 312
  221 6.27 63
  278 1.78 18
  381 99.99 999
  382 27.29 273
  383 4.2 42
  440 27.96 280
  441 9.3 93
//