MassBank Record: PR100404



 Choline; 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: PR100404
RECORD_TITLE: Choline; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
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$NAME: Choline CH$NAME: 2-Hydroxyethyl trimethylammonium CH$NAME: Bilineurine CH$NAME: 2-Hydroxy-N,N,N-trimethylethanaminium CH$NAME: Bilineurin CH$NAME: Hepacholine CH$NAME: Lipotril CH$COMPOUND_CLASS: Choline CH$FORMULA: [C5H14NO]+ CH$EXACT_MASS: 104.10754 CH$SMILES: OCC[N+1](C)(C)C CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 CH$LINK: CAS 62-49-7 CH$LINK: CHEMSPIDER 299 CH$LINK: KAPPAVIEW KPC00379 CH$LINK: KEGG C00114 CH$LINK: KNAPSACK C00007298 CH$LINK: PUBCHEM CID:305 CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N
AC$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 2008.07.28 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 104.10751 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0udi-0900000000-6a7b57dbdf4560721722 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 60.0827 201.2 95 104.1075 2115 999 //