MassBank Record: PB000354

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4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE:40 eV; M+

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

ACCESSION: PB000354
RECORD_TITLE: 4-Coumaroylcholine; LC-ESI-QTOF; MS2; CE:40 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: 234
COMMENT: CONFIDENCE confident structure

CH$NAME: 4-Coumaroylcholine
CH$NAME: 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; phenolic choline ester
CH$FORMULA: C14H20NO3+
CH$EXACT_MASS: 250.14432
CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C14H19NO3/c1-15(2,3)10-11-18-14(17)9-6-12-4-7-13(16)8-5-12/h4-9H,10-11H2,1-3H3/p+1
CH$LINK: INCHIKEY WRLCNNSWESNISL-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:6440550

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00kb-0900000000-925e433fc799c3ad2943
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  91.052 585.269 57
  119.050 5738.244 572
  147.045 10000.000 999
  191.071 1559.207 154
//