MassBank Record: CO000171

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Ergocristine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

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

ACCESSION: CO000171
RECORD_TITLE: Ergocristine; LC-ESI-QTOF; MS2; CE:10 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$NAME: Ergocristine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C35H39N5O5
CH$EXACT_MASS: 609.295119999999997162376530468463897705078125
CH$SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
CH$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
CH$LINK: INCHIKEY HEFIYUQVAZFDEE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:98255

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 610.30306
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000039000-c69211be46cc2870d7bc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  592.2892 4165.451 416
  610.299 10000 999
//