MassBank Record: PB000349



 Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000349
RECORD_TITLE: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:25 eV; M+
DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 233
COMMENT: CONFIDENCE: confident structure

CH$NAME: Cinnamoylcholine CH$NAME: trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium CH$COMPOUND_CLASS: Natural Product; choline ester CH$FORMULA: C14H20NO2+ CH$EXACT_MASS: 234.14940 CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+ CH$LINK: INCHIKEY JSIOTGHMQGLKET-MDZDMXLPSA-N CH$LINK: PUBCHEM CID:21363188
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-004i-0900000000-7789a80db3f39f7be5c5 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 131.050 2008.986 199 175.076 10000.000 999 //