ACCESSION: MSBNK-RIKEN_NPDepo-NGA00459
RECORD_TITLE: Bilirubin Ixalpha; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0090010000-ad9a45b71636bf3b6ecd
PK$NUM_PEAK: 374
PK$PEAK: m/z int. rel.int.
  264.2 4.15 4
  264.3 5.91 5
  264.4 7.17 7
  264.5 7.38 7
  264.6 6.79 6
  264.7 6.1 6
  264.8 5.77 5
  264.9 5.82 5
  265.0 5.91 5
  265.1 5.85 5
  265.2 5.61 5
  265.3 5.33 5
  265.4 5.07 5
  265.5 5.03 5
  265.6 5.28 5
  265.7 5.63 5
  265.8 5.73 5
  265.9 5.56 5
  266.0 5.35 5
  266.1 5.21 5
  266.2 5.07 5
  266.3 5.01 5
  266.4 5.26 5
  266.5 5.77 5
  266.6 6.15 6
  266.7 6.09 6
  266.8 5.82 5
  266.9 5.7 5
  267.0 5.68 5
  267.1 5.52 5
  267.2 5.27 5
  267.3 5.24 5
  267.4 5.54 5
  267.5 5.95 5
  267.6 6.33 6
  267.7 6.68 6
  267.8 6.97 6
  267.9 6.97 6
  268.0 6.56 6
  268.1 5.98 5
  268.2 5.64 5
  268.3 5.73 5
  268.4 6.0 5
  268.5 6.13 6
  268.6 6.02 6
  268.7 5.77 5
  268.8 5.44 5
  268.9 5.05 5
  269.0 4.76 4
  269.1 4.82 4
  269.2 5.19 5
  269.3 5.58 5
  269.4 5.86 5
  269.5 6.16 6
  269.6 6.41 6
  269.7 6.29 6
  269.8 5.6 5
  269.9 4.65 4
  270.0 4.02 4
  270.1 4.1 4
  270.2 4.81 4
  270.3 5.68 5
  270.4 6.11 6
  270.5 5.87 5
  270.6 5.44 5
  270.7 5.4 5
  270.8 5.75 5
  270.9 5.93 5
  271.0 5.69 5
  271.1 5.25 5
  271.2 5.04 5
  271.3 5.2 5
  271.4 5.52 5
  271.5 5.57 5
  271.6 5.23 5
  271.7 4.86 4
  271.8 4.81 4
  271.9 4.99 4
  272.0 5.06 5
  272.1 5.02 5
  272.2 5.21 5
  272.3 5.72 5
  272.4 6.19 6
  272.5 6.29 6
  272.6 6.12 6
  272.7 5.92 5
  272.8 5.7 5
  272.9 5.42 5
  273.0 5.23 5
  273.1 5.17 5
  273.2 5.08 5
  273.3 5.05 5
  273.4 5.42 5
  273.5 6.22 6
  273.6 6.83 6
  273.7 6.63 6
  273.8 5.83 5
  273.9 5.19 5
  274.0 5.1 5
  274.1 5.37 5
  274.2 5.66 5
  274.3 5.85 5
  274.4 5.97 5
  274.5 6.05 6
  274.6 6.05 6
  274.7 5.92 5
  274.8 5.69 5
  274.9 5.52 5
  275.0 5.6 5
  275.1 6.0 5
  275.2 6.64 6
  275.3 7.36 7
  275.4 7.94 7
  275.5 7.96 7
  275.6 7.11 7
  275.7 5.67 5
  275.8 4.59 4
  275.9 4.59 4
  276.0 5.36 5
  276.1 5.97 5
  276.2 5.94 5
  276.3 5.6 5
  276.4 5.52 5
  276.5 5.7 5
  276.6 5.68 5
  276.7 5.21 5
  276.8 4.7 4
  276.9 4.61 4
  277.0 4.83 4
  277.1 4.91 4
  277.2 4.82 4
  277.3 4.98 4
  277.4 5.7 5
  277.5 6.65 6
  277.6 7.17 7
  277.7 6.97 6
  277.8 6.36 6
  277.9 5.9 5
  278.0 5.96 5
  278.1 6.53 6
  278.2 7.33 7
  278.3 7.89 7
  278.4 7.88 7
  278.5 7.36 7
  278.6 6.68 6
  278.7 6.08 6
  278.8 5.56 5
  278.9 5.25 5
  279.0 5.32 5
  279.1 5.71 5
  279.2 6.05 6
  279.3 6.03 6
  279.4 5.74 5
  279.5 5.42 5
  279.6 5.32 5
  279.7 5.47 5
  279.8 5.66 5
  279.9 5.67 5
  280.0 5.46 5
  280.1 5.35 5
  280.2 5.56 5
  280.3 5.86 5
  280.4 5.84 5
  280.5 5.41 5
  280.6 5.0 4
  280.7 5.11 5
  280.8 5.69 5
  280.9 6.23 6
  281.0 6.28 6
  281.1 5.94 5
  281.2 5.62 5
  281.3 5.5 5
  281.4 5.4 5
  281.5 5.15 5
  281.6 5.0 4
  281.7 5.2 5
  281.8 5.53 5
  281.9 5.58 5
  282.0 5.38 5
  282.1 5.29 5
  282.2 5.31 5
  282.3 5.21 5
  282.4 5.07 5
  282.5 5.2 5
  282.6 5.5 5
  282.7 5.64 5
  282.8 5.58 5
  282.9 5.53 5
  283.0 5.56 5
  283.1 5.68 5
  283.2 5.97 5
  283.3 6.35 6
  283.4 6.44 6
  283.5 6.18 6
  283.6 5.94 5
  283.7 5.98 5
  283.8 6.01 6
  283.9 5.64 5
  284.0 4.99 4
  284.1 4.49 4
  284.2 4.45 4
  284.3 4.93 4
  284.4 5.72 5
  284.5 6.24 6
  284.6 6.11 6
  284.7 5.53 5
  284.8 5.04 5
  284.9 4.76 4
  285.0 4.49 4
  285.1 4.16 4
  285.2 3.93 3
  285.3 3.94 3
  285.4 4.27 4
  285.5 5.01 5
  285.6 6.06 6
  285.7 6.93 6
  285.8 7.12 7
  285.9 6.58 6
  286.0 5.8 5
  286.1 5.38 5
  286.2 5.51 5
  286.3 5.88 5
  286.4 5.98 5
  286.5 5.65 5
  286.6 5.24 5
  286.7 5.08 5
  286.8 5.18 5
  286.9 5.41 5
  287.0 5.64 5
  287.1 5.68 5
  287.2 5.38 5
  287.3 4.95 4
  287.4 4.93 4
  287.5 5.51 5
  287.6 6.35 6
  287.7 6.76 6
  287.8 6.35 6
  287.9 5.47 5
  288.0 4.82 4
  288.1 4.84 4
  288.2 5.38 5
  288.3 6.0 5
  288.4 6.36 6
  288.5 6.4 6
  288.6 6.3 6
  288.7 6.1 6
  288.8 5.61 5
  288.9 4.9 4
  289.0 4.4 4
  289.1 4.43 4
  289.2 4.91 4
  289.3 5.57 5
  289.4 6.15 6
  289.5 6.4 6
  289.6 6.12 6
  289.7 5.62 5
  289.8 5.56 5
  289.9 6.02 6
  290.0 6.51 6
  290.1 6.54 6
  290.2 6.18 6
  290.3 5.7 5
  290.4 5.32 5
  290.5 5.09 5
  290.6 4.91 4
  290.7 4.72 4
  290.8 4.65 4
  290.9 4.92 4
  291.0 5.61 5
  291.1 6.43 6
  291.2 6.98 6
  291.3 7.02 7
  291.4 6.66 6
  291.5 6.26 6
  291.6 6.05 6
  291.7 5.91 5
  291.8 5.65 5
  291.9 5.33 5
  292.0 5.27 5
  292.1 5.64 5
  292.2 6.2 6
  292.3 6.49 6
  292.4 6.26 6
  292.5 5.71 5
  292.6 5.16 5
  292.7 4.81 4
  292.8 4.74 4
  292.9 4.93 4
  293.0 5.24 5
  293.1 5.48 5
  293.2 5.61 5
  293.3 5.74 5
  293.4 5.89 5
  293.5 5.93 5
  293.6 5.82 5
  293.7 5.81 5
  293.8 6.17 6
  293.9 6.83 6
  294.0 7.33 7
  294.1 7.12 7
  294.2 6.19 6
  294.3 5.26 5
  294.4 4.99 4
  294.5 5.39 5
  294.6 5.98 5
  294.7 6.32 6
  294.8 6.31 6
  294.9 6.04 6
  295.0 5.67 5
  295.1 5.35 5
  295.2 5.14 5
  295.3 5.09 5
  295.4 5.38 5
  295.5 5.95 5
  295.6 6.4 6
  295.7 6.2 6
  295.8 5.57 5
  295.9 5.24 5
  296.0 5.56 5
  296.1 6.03 6
  296.2 6.11 6
  296.3 5.81 5
  296.4 5.43 5
  296.5 5.03 5
  296.6 4.61 4
  296.7 4.47 4
  296.8 4.98 4
  296.9 5.97 5
  297.0 6.62 6
  297.1 6.35 6
  297.2 5.51 5
  297.3 5.03 5
  297.4 5.36 5
  297.5 5.98 5
  297.6 6.03 6
  297.7 5.35 5
  297.8 4.61 4
  297.9 4.35 4
  298.0 4.26 4
  298.1 3.79 3
  298.2 3.43 3
  298.3 3.27 3
  298.4 3.59 3
  298.5 10.99 10
  298.6 33.82 33
  298.7 64.94 64
  298.8 84.13 84
  298.9 84.74 84
  299.0 80.44 80
  299.1 80.2 80
  299.2 75.46 75
  299.3 58.19 58
  299.4 34.58 34
  299.5 15.86 15
  299.6 6.61 6
  583.7 4.41 4
  583.8 7.79 7
  583.9 11.71 11
  584.0 12.53 12
  584.1 9.65 9
  584.4 8.52 8
  584.5 10.83 10
  584.6 14.08 14
  584.7 17.31 17
  584.8 16.98 16
  584.9 12.91 12
  585.0 12.49 12
  585.1 25.63 25
  585.2 53.15 53
  585.3 80.14 80
  585.4 85.55 85
  585.5 63.13 63
  585.6 29.44 29
  585.7 6.3 6
//