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MassBank Record: MSBNK-RIKEN-PR100405

Choline; LC-ESI-QTOF; MS2; CE:30 V; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100405
RECORD_TITLE: Choline; LC-ESI-QTOF; MS2; CE:30 V; [M]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8043789

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 104.10751
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-5900000000-87fdeef5275a74e78348
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.0658 19.05 191
  60.0815 38.1 381
  104.1075 99.89 999
//

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