ACCESSION: MSBNK-Metabolon-MT000136
RECORD_TITLE: Bilirubin; LC-ESI-IT; MS2; m/z: 583.2; [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$NAME: Bilirubin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃₃H₃₆N₄O₆
CH$EXACT_MASS: 584.26348
CH$SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C
CH$IUPAC: InChI=1S/C33H36N4O6/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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
CH$LINK: CAS 635-65-4
CH$LINK: HMDB HMDB00054
CH$LINK: KEGG C00486
CH$LINK: INCHIKEY BPYKTIZUTYGOLE-IFADSCNNSA-N
CH$LINK: COMPTOX DTXSID90239827

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$FOCUSED_ION: PRECURSOR_M/Z 583.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0090000000-50ff729317f07f6120b5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  213.2 3.0 30
  241.2 9.0 90
  253.2 9.0 90
  285.1 100.0 999
  286.1 4.0 40
  539.2 12.0 120
//