MassBank Record: MT000045



 Biliverdin; LC-ESI-IT; MS2; m/z: 583.3; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000045
RECORD_TITLE: Biliverdin; LC-ESI-IT; MS2; m/z: 583.3; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Biliverdin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C33H34N4O6 CH$EXACT_MASS: 582.24783 CH$SMILES: CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O CH$IUPAC: InChI=1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-,28-15+ CH$LINK: CAS 55482-27-4 CH$LINK: HMDB HMDB01008 CH$LINK: KEGG C00500 CH$LINK: INCHIKEY QBUVFDKTZJNUPP-YBRAVLHJSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 583.3 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0002-0090020000-0a53dae52785581698f9 PK$NUM_PEAK: 182 PK$PEAK: m/z int. rel.int. 167.2 0.2 2 180.3 0.1 1 181.1 0.2 2 182.2 0.2 2 183.2 0.2 2 185.4 0.1 1 193.2 0.3 3 194.2 0.3 3 195.2 0.4 4 196.2 0.3 3 197.2 0.2 2 198.1 0.2 2 199.2 0.2 2 200.1 0.1 1 204.3 0.1 1 207.2 0.2 2 208.2 0.2 2 209.2 3.5 35 210.2 1.5 15 211.1 0.4 4 212.2 0.4 4 213.1 0.1 1 222.2 0.1 1 223.2 0.4 4 224.2 0.3 3 225.2 0.7 7 226.2 0.4 4 227.2 1.0 10 228.2 0.3 3 235.1 0.2 2 236.2 0.2 2 237.1 2.4 24 238.2 1.4 14 239.2 0.6 6 240.2 0.3 3 241.2 0.3 3 242.2 0.2 2 243.2 0.2 2 250.5 0.1 1 251.2 1.1 11 252.2 0.5 5 253.2 2.0 20 254.2 0.7 7 255.2 0.5 5 256.2 0.3 3 257.2 0.2 2 258.2 0.2 2 266.5 0.1 1 267.2 0.4 4 269.1 6.0 60 270.2 1.1 11 271.2 1.4 14 272.2 0.2 2 273.2 0.2 2 274.4 0.2 2 275.2 0.3 3 276.2 0.4 4 279.2 1.0 10 280.3 0.2 2 281.2 0.3 3 283.2 0.3 3 284.2 1.1 11 285.2 1.4 14 286.2 0.5 5 287.2 0.7 7 288.2 0.2 2 290.3 0.3 3 295.1 0.5 5 297.1 100.0 999 298.2 16.0 160 299.2 10.3 103 300.2 1.7 17 301.2 0.2 2 308.6 0.2 2 309.2 0.5 5 310.2 0.3 3 311.2 0.2 2 313.2 0.2 2 319.5 0.7 7 323.2 0.1 1 325.2 0.6 6 326.2 0.2 2 333.1 0.2 2 335.2 0.2 2 336.2 0.1 1 349.2 0.2 2 351.3 0.1 1 357.0 0.4 4 375.4 0.2 2 376.3 0.2 2 387.1 0.1 1 388.2 0.3 3 389.2 0.2 2 391.2 0.1 1 392.5 0.1 1 393.2 0.4 4 394.1 0.2 2 395.2 0.2 2 396.1 0.2 2 401.2 0.1 1 402.2 0.5 5 403.2 0.2 2 404.2 0.3 3 414.2 0.2 2 415.3 0.2 2 416.2 0.3 3 424.1 0.4 4 430.2 0.3 3 431.3 0.1 1 432.2 0.2 2 437.6 0.1 1 439.3 0.1 1 442.3 0.3 3 444.3 0.2 2 445.6 0.2 2 446.2 0.7 7 447.3 0.3 3 448.2 0.3 3 449.2 0.2 2 450.2 0.8 8 451.3 0.6 6 452.3 0.3 3 458.2 0.2 2 459.2 0.2 2 460.2 0.9 9 461.2 1.0 10 462.3 0.4 4 465.2 0.9 9 466.3 0.5 5 467.3 0.2 2 468.3 0.3 3 469.2 0.4 4 471.3 0.4 4 474.2 0.3 3 476.2 0.6 6 477.2 0.2 2 479.3 0.8 8 480.3 0.3 3 481.3 0.1 1 482.3 0.3 3 487.6 0.3 3 488.3 0.2 2 490.3 0.2 2 492.4 0.3 3 493.3 0.3 3 494.4 0.3 3 495.3 0.3 3 496.3 0.2 2 505.3 0.5 5 506.3 0.5 5 507.3 0.2 2 509.2 1.6 16 510.2 2.1 21 511.3 0.9 9 519.7 0.1 1 520.4 0.1 1 521.3 0.5 5 522.4 0.8 8 523.3 2.4 24 524.2 1.8 18 525.3 0.5 5 536.2 0.1 1 536.6 0.2 2 537.3 0.6 6 538.2 2.6 26 539.3 4.3 43 540.3 2.0 20 541.3 0.3 3 547.2 0.5 5 548.2 0.6 6 549.3 0.1 1 550.2 0.2 2 551.2 0.1 1 554.3 0.2 2 555.3 1.4 14 556.3 0.6 6 564.3 0.5 5 565.2 16.8 168 566.2 8.6 86 567.2 1.9 19 568.2 0.5 5 569.2 0.2 2 //