MassBank Record: NGA00458



 Bilirubin Ixalpha; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00458
RECORD_TITLE: Bilirubin Ixalpha; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C33H36N4O6
COMMENT: Bottle Name:Bilirubin from Porcine / Bilirubin ,Mixed isomers
COMMENT: PRIME Parent Name:Bilirubin
COMMENT: PRIME in-house No.:?0043 V0105, (?0043: Bilirubin, ?V0105: Bilirubin)

CH$NAME: Haematoidin CH$NAME: Hematoidin CH$NAME: Hemetoidin CH$NAME: Principal bile pigment CH$NAME: Bilirubin Ixalpha CH$COMPOUND_CLASS: Polypyrroles CH$FORMULA: C33H36N4O6 CH$EXACT_MASS: 584.6780699999999 CH$SMILES: C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O CH$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: PUBCHEM CID:4444055 CH$LINK: INCHIKEY BPYKTIZUTYGOLE-IFADSCNNSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0090010000-645bcfc38113a08c92e3 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 298.7 8.95 8 298.8 8.3 8 298.9 16.01 15 299.0 39.89 39 299.1 73.96 73 299.2 95.4 95 299.3 84.91 84 299.4 49.54 49 299.5 15.55 15 299.6 0.84 0 584.5 5.96 5 584.6 8.48 8 584.7 12.0 11 584.8 14.49 14 584.9 14.18 14 585.0 11.4 11 585.1 8.14 8 //