ACCESSION: MSBNK-IPB_Halle-PB000320
RECORD_TITLE: Caffeoylcholine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-03di-0910000000-ed1ee4e29e3fb21df068
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  107.049 203.390 19
  117.033 1719.128 170
  130.064 101.695 9
  135.044 3176.755 316
  145.029 3544.794 353
  147.013 251.816 24
  163.041 10000.000 999
  207.066 2401.937 239
//