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MassBank Record: PB001602

Choline; LC-ESI-QQ; MS2; CE:20 eV; M+

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

ACCESSION: PB001602
RECORD_TITLE: Choline; LC-ESI-QQ; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 922
COMMENT: CONFIDENCE confident structure

CH$NAME: Choline
CH$NAME: 2-hydroxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product; Ethanolamines
CH$FORMULA: C5H14NO+
CH$EXACT_MASS: 104.10754
CH$SMILES: C[N+](C)(C)CCO
CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:305
CH$LINK: COMPTOX DTXSID8043789

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
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$SPLASH: splash10-0w29-5900000000-9b79cc5ff3b1ce17deb1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.000 524.485 51
  59.000 411.049 40
  60.000 5678.148 566
  86.000 17.532 0
  88.000 11.006 0
  103.000 30.954 2
  104.000 10000.000 999
//

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