MassBank Record: PB000313



 Benzoylcholine; LC-ESI-QTOF; MS2; CE:55 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000313
RECORD_TITLE: Benzoylcholine; 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: 223
COMMENT: CONFIDENCE: confident structure

CH$NAME: Benzoylcholine CH$NAME: 2-(benzoyloxy)ethyl-trimethylazanium CH$COMPOUND_CLASS: Natural Product; choline ester CH$FORMULA: C12H18NO2+ CH$EXACT_MASS: 208.13375 CH$SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 CH$LINK: INCHIKEY HOPVGFKDVOOCHD-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:16632
AC$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$SPLASH: splash10-004i-9300000000-e745ed72902c019b8f21 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 77.039 10000.000 999 105.034 4153.529 414 //