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MassBank Record: CO000306

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

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

ACCESSION: CO000306
RECORD_TITLE: Noscapine; 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$NAME: Noscapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H23NO7
CH$EXACT_MASS: 413.14745
CH$SMILES: [H]C([H])([H])Oc(c([H])5)c(OC([H])([H])[H])c(C(=O)4)c(c([H])5)C([H])(O4)C([H])(N(C([H])([H])[H])1)c(c(OC([H])([H])[H])2)c(c([H])c(O3)c(OC([H])([H])3)2)C([H])([H])C([H])([H])1
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
CH$LINK: PUBCHEM CID:4544
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 414.15539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000900000-c9769de8c704796705c7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  220.0963 211.342 21
  414.1486 10000 999
//

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