ACCESSION: MSBNK-RIKEN_NPDepo-NGA00460
RECORD_TITLE: Bilirubin Ixalpha; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 584.6781
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: CHEMSPIDER 4444055
CH$LINK: INCHIKEY BPYKTIZUTYGOLE-IFADSCNNSA-N
CH$LINK: COMPTOX DTXSID90239827
CH$LINK: PUBCHEM CID:5280352

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$SPLASH: splash10-000j-0070090000-722b8bce6e339d333bd9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  298.4 1.58 1
  298.5 4.62 4
  298.6 12.99 12
  298.7 24.72 24
  298.8 37.47 37
  298.9 52.1 52
  299.0 66.94 66
  299.1 72.09 72
  299.2 58.68 58
  299.3 32.49 32
  299.4 9.72 9
  584.3 5.32 5
  584.4 6.96 6
  584.5 12.41 12
  584.6 17.89 17
  584.7 19.14 19
  584.8 21.96 21
  584.9 38.81 38
  585.0 69.75 69
  585.1 94.61 94
  585.2 92.23 92
  585.3 63.51 63
  585.4 29.0 28
  585.5 7.09 7
//