ACCESSION: MSBNK-Univ_Connecticut-CO000217
RECORD_TITLE: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Hematoporphyrin_I
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₃₈N₄O₆
CH$EXACT_MASS: 598.27913
CH$SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
CH$LINK: PUBCHEM CID:11103
CH$LINK: INCHIKEY KFKRXESVMDBTNQ-AMPAVEGJSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 599.28707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0000090000-d8c10d98c488d5fc84ba
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
599.2862 10000 999
//