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MassBank Record: KO002503

Betaine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002503
RECORD_TITLE: Betaine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B047

CH$NAME: Betaine
CH$NAME: N,N,N-Trimethylglycine
CH$NAME: Trimethylammonioacetate
CH$NAME: Trimethylaminoacetate
CH$NAME: Glycine betaine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: [O-1]C(=O)C[N+1](C)(C)C
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: CAS 107-43-7
CH$LINK: CHEBI 17750
CH$LINK: KEGG C00719
CH$LINK: NIKKAJI J5.058J
CH$LINK: PUBCHEM SID:3985
CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022666

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-1900000000-77fbc4a2b76030d53644
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  35.500 14851.5 1
  43.100 44554.5 1
  44.400 44554.5 1
  45.400 24752.5 1
  45.900 351485.5 1
  50.100 118812.0 1
  55.000 772278.0 2
  56.900 39604.0 1
  58.100 10094069.5 27
  59.100 35475283.0 94
  72.000 163366.5 1
  72.900 54455.5 1
  73.900 198020.0 1
  83.300 2123764.5 6
  86.100 59406.0 1
  90.200 168317.0 1
  100.200 217822.0 1
  101.200 2069309.0 5
  102.000 420792.5 1
  102.800 336634.0 1
  117.600 12816844.5 34
  118.200 378015229.5 999
  147.900 34653.5 1
//

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