ACCESSION: MSBNK-IPB_Halle-PB000353
RECORD_TITLE: 4-Coumaroylcholine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0006-0900000000-867178d2511b0c7a2c5d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  119.053 246.277 23
  147.045 2127.653 211
  191.071 10000.000 999
//