MassBank Record: MSBNK-RIKEN_NPDepo-NGA00459
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
//