ACCESSION: MSBNK-IPB_Halle-PB000321
RECORD_TITLE: Caffeoylcholine; 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: 225
COMMENT: CONFIDENCE confident structure

CH$NAME: Caffeoylcholine
CH$NAME: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; phenolic choline ester
CH$FORMULA: C₁₄H₂₀NO₄⁺
CH$EXACT_MASS: 266.13923
CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)O
CH$IUPAC: InChI=1S/C14H19NO4/c1-15(2,3)8-9-19-14(18)7-5-11-4-6-12(16)13(17)10-11/h4-7,10H,8-9H2,1-3H3,(H-,16,17,18)/p+1
CH$LINK: INCHIKEY HLGBXKIGYXVIFU-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:6440794
CH$LINK: COMPTOX DTXSID301007395

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

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00kr-1900000000-907474f5937c8b214b8e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  89.040 3261.494 325
  107.048 1178.161 116
  117.035 10000.000 999
  130.070 387.931 37
  135.043 7873.564 786
  145.029 3620.690 361
  163.040 3462.644 345
//