ACCESSION: MSBNK-IPB_Halle-PB001709
RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:25 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

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

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0a4i-9200000000-709208d6782f1b588501
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.000 12.414 0
  43.000 17.659 0
  44.000 18.280 0
  57.000 13.524 0
  58.000 5534.014 552
  59.000 10000.000 999
  74.000 36.123 2
  102.000 24.391 1
  103.000 10.275 0
  117.000 25.534 1
  118.000 3505.883 349
//