MassBank Record: MSBNK-Metabolon-MT000068
ACCESSION: MSBNK-Metabolon-MT000068
RECORD_TITLE: Urobilinogen; LC-ESI-IT; MS2; m/z: 591.3; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: Urobilinogen
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C33H44N4O6
CH$EXACT_MASS: 592.32609
CH$SMILES: CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
CH$IUPAC: InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
CH$LINK: CAS
14684-37-8
CH$LINK: HMDB
HMDB01898 HMDB04157
CH$LINK: KEGG
C05790
CH$LINK: INCHIKEY
OBHRVMZSZIDDEK-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 591.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-014i-0060900000-67682461aceaa81b9cc2
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
213.2 1.7 17
214.3 0.6 6
217.3 0.1 1
226.7 0.5 5
227.2 0.6 6
228.2 0.3 3
229.3 0.4 4
230.1 0.1 1
239.3 0.5 5
241.4 0.4 4
242.2 0.6 6
243.2 0.5 5
245.2 2.1 21
246.2 0.1 1
253.2 0.4 4
255.2 0.6 6
257.2 51.8 517
258.3 3.9 39
285.3 0.5 5
287.2 0.4 4
289.2 26.9 269
290.2 2.0 20
297.1 0.5 5
300.2 0.2 2
301.0 0.4 4
317.2 0.2 2
329.2 0.5 5
330.1 0.3 3
341.2 1.0 10
342.2 0.4 4
378.3 1.2 12
422.2 10.3 103
423.3 1.0 10
452.2 0.5 5
454.2 6.0 60
455.4 0.6 6
466.2 100.0 999
467.2 10.9 109
468.2 0.5 5
503.3 0.2 2
506.6 0.1 1
519.2 0.9 9
526.7 0.4 4
527.8 0.9 9
528.4 0.3 3
528.9 0.2 2
545.3 0.2 2
546.4 2.2 22
547.3 0.8 8
548.2 0.2 2
548.8 0.2 2
553.4 0.1 1
567.8 0.2 2
568.4 0.3 3
573.2 0.1 1
575.7 0.1 1
599.2 0.1 1
631.5 0.1 1
692.1 0.1 1
703.8 0.2 2
715.4 0.1 1
734.5 0.5 5
736.4 0.1 1
879.1 0.5 5
1055.0 0.5 5
1179.5 0.2 2
//