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
//