ACCESSION: MSBNK-IPB_Halle-PB000309
RECORD_TITLE: 4-Hydroxybenzoylcholine; 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: 222
COMMENT: CONFIDENCE confident structure

CH$NAME: 4-Hydroxybenzoylcholine
CH$NAME: 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; phenolic choline ester
CH$FORMULA: C₁₂H₁₈NO₃⁺
CH$EXACT_MASS: 224.12867
CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
CH$LINK: INCHIKEY BAPAICNRGIBFJT-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:151252
CH$LINK: COMPTOX DTXSID40198970

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$SPLASH: splash10-00di-7900000000-948cf79f530574c15b5a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  65.038 4650.506 464
  93.033 3629.700 361
  121.031 10000.000 999
//