MassBank Record: MSBNK-IPB_Halle-PB001708

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

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ACCESSION: MSBNK-IPB_Halle-PB001708
RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2008.05.30, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1044
COMMENT: CONFIDENCE confident structure

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CH$NAME: Glycine-Betaine
CH$NAME: 2-trimethylazaniumylacetate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: C[N+](C)(C)CC(=O)[O-]
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:247
CH$LINK: COMPTOX DTXSID8022666

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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

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MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

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PK$SPLASH: splash10-066r-5900000000-a6291f86046f32ad3c81
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.000 1385.130 137
  59.000 5191.575 518
  103.000 13.444 0
  117.000 21.624 1
  118.000 10000.000 999
//