ACCESSION: MSBNK-Metabolon-MT000045
RECORD_TITLE: Biliverdin; LC-ESI-IT; MS2; m/z: 583.3; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-
CH$LINK: CAS 55482-27-4
CH$LINK: HMDB HMDB01008
CH$LINK: KEGG C00500
CH$LINK: INCHIKEY RCNSAJSGRJSBKK-NSQVQWHSSA-N
CH$LINK: PUBCHEM CID:5280353

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
//