MassBank Record: MSBNK-IPB_Halle-PB000351

Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+

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ACCESSION: MSBNK-IPB_Halle-PB000351
RECORD_TITLE: Cinnamoylcholine; LC-ESI-QTOF; MS2; CE:55 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

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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

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

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PK$SPLASH: splash10-0udi-0900000000-b76ee2e6244611013c48
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  103.055 10000.000 999
  131.049 1776.958 176
//