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MassBank Record: JP011871

(2S,2AR,5AS)-1-BENZOYL-3,5-DIOXO-2,4-DIPHENYL-1,2,3,4,5,6-HEXAHYDROPYRROLO(3,4-C)PYRROLE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP011871
RECORD_TITLE: (2S,2AR,5AS)-1-BENZOYL-3,5-DIOXO-2,4-DIPHENYL-1,2,3,4,5,6-HEXAHYDROPYRROLO(3,4-C)PYRROLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIKI O, FAC, TECHNOLOGY, OSAKA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (2S,2AR,5AS)-1-BENZOYL-3,5-DIOXO-2,4-DIPHENYL-1,2,3,4,5,6-HEXAHYDROPYRROLO(3,4-C)PYRROLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H20N2O3
CH$EXACT_MASS: 396.14739
CH$SMILES: C(C13[H])(=O)N(c(c5)cccc5)C(C1([H])CN(C3([H])c(c4)cccc4)C(=O)c(c2)cccc2)=O
CH$IUPAC: InChI=1S/C25H20N2O3/c28-23(18-12-6-2-7-13-18)26-16-20-21(22(26)17-10-4-1-5-11-17)25(30)27(24(20)29)19-14-8-3-9-15-19/h1-15,20-22H,16H2/t20-,21-,22-/m1/s1
CH$LINK: INCHIKEY LZVNGKZIHPRVON-YPAWHYETSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a6r-7910000000-8d4c274b09399d94331c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50 2.7 27
  51 12.7 127
  52 1.5 15
  54 1.8 18
  55 1.6 16
  63 1.8 18
  64 2 20
  65 2.9 29
  67 1.4 14
  68 2.8 28
  69 1.9 19
  76 2.3 23
  77 60.5 605
  78 5.7 57
  84 2.4 24
  86 1.5 15
  89 2.1 21
  90 2.2 22
  91 11.6 116
  92 1.2 12
  93 1.2 12
  103 2.4 24
  105 99.99 999
  106 8.9 89
  115 4 40
  116 1.5 15
  117 5.6 56
  118 5.1 51
  119 2 20
  128 2.1 21
  129 2.3 23
  131 1 10
  143 1.5 15
  144 5 50
  145 1 10
  173 2.6 26
  188 7.4 74
  208 1 10
  209 6.6 66
  210 1.2 12
  248 2.3 23
  291 13.6 136
  292 3 30
  396 10.4 104
  397 2.8 28
//

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