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MassBank Record: CO000346

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

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

ACCESSION: CO000346
RECORD_TITLE: Poldine; 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$NAME: Poldine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26NO3+
CH$EXACT_MASS: 340.19127
CH$SMILES: C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
CH$IUPAC: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
CH$LINK: PUBCHEM CID:11018
CH$LINK: INCHIKEY CQRKVVAGMJJJSR-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$FOCUSED_ION: PRECURSOR_M/Z 341.19921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0009000000-f27ddc08a6a5fc14517a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  341.1933 10000 999
//

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