MassBank Record: PR100098



 Acetylcholine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100098
RECORD_TITLE: Acetylcholine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; M+
DATE: 2016.01.19 (2009.09.10, 2012.05.21)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Acetylcholine CH$NAME: Ach CH$NAME: 2-Acetoxyethyltrimethylammonium CH$NAME: Acetylcholinium CH$NAME: Aceolinc CH$NAME: Arterocholine CH$NAME: Miochol CH$NAME: Ovisot CH$COMPOUND_CLASS: Acylcholine CH$FORMULA: [C7H16NO2]+ CH$EXACT_MASS: 146.11810 CH$SMILES: CC(=O)OCC[N+1](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: CAS 51-84-3 CH$LINK: CHEMSPIDER 182 CH$LINK: KEGG C01996 CH$LINK: PUBCHEM CID:187 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.25 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 146.11807 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0002-0900000000-f7fe18f2371596dc7333 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 87.0457 351.2 105 145.9591 38.05 11 146.1181 3327 999 //