ACCESSION: MSBNK-IPB_Halle-PB000350
RECORD_TITLE: Cinnamoylcholine; 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: 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=C/C1=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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0f89-0900000000-6997048cf3db3f700a6f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  103.055 6885.082 687
  131.050 10000.000 999
  175.077 1647.123 163
//