MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011871
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
//