ACCESSION: MSBNK-IPB_Halle-PB000386
RECORD_TITLE: Sinapoylcholine; 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: 244
COMMENT: CONFIDENCE confident structure

CH$NAME: Sinapoylcholine
CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; phenolic choline ester
CH$FORMULA: C₁₆H₂₄NO₅⁺
CH$EXACT_MASS: 310.16545
CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O
CH$LINK: KEGG C00933
CH$LINK: PUBCHEM CID:5280385
CH$LINK: COMPTOX DTXSID10171957

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$SPLASH: splash10-0kdi-0980000000-e85059fdfaf38b65fbf3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  119.047 717.949 70
  147.039 2884.615 287
  175.037 10000.000 999
  207.065 5653.846 564
  251.092 6807.692 679
//