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MassBank Record: CO000219

Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000219
RECORD_TITLE: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0002-0000190000-03da8e1796736b8190c2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  437.2175 122.271 12
  451.2167 187.336 19
  452.2199 666.376 67
  467.2207 137.555 14
  478.2419 182.096 18
  493.2161 101.124 10
  495.2401 394.76 39
  496.2466 1021.834 102
  511.2354 2806.769 280
  522.2596 186.354 19
  526.2523 126.856 13
  537.2482 1074.563 107
  539.2391 460.48 46
  540.2684 1442.14 144
  554.257 109.607 11
  555.2602 5396.288 539
  581.278 1203.057 120
  584.2629 172.817 17
  599.2864 10000 999
//

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