MassBank Record: PB000347



 Acetylcholine; LC-ESI-QTOF; MS2; CE:20 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000347
RECORD_TITLE: Acetylcholine; LC-ESI-QTOF; MS2; CE:20 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: 232
COMMENT: CONFIDENCE: confident structure

CH$NAME: Acetylcholine CH$NAME: 2-acetyloxyethyl-trimethylazanium CH$COMPOUND_CLASS: Natural Product; choline ester CH$FORMULA: C7H16NO2+ CH$EXACT_MASS: 146.11810 CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N CH$LINK: KEGG C01996 CH$LINK: PUBCHEM CID:187
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-000i-9000000000-1be58612df9c1eef1282 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 43.017 164.368 15 60.080 589.106 57 87.041 10000.000 999 146.115 939.226 92 //