ACCESSION: MSBNK-Univ_Connecticut-CO000347
RECORD_TITLE: Poldine; 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$NAME: Poldine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 341.19921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0209000000-6b39dff36d4375bea350
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  130.1227 1959.938 196
  131.126 1058.535 106
  341.1936 10000 999
//