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MassBank Record: KO002504

Betaine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002504
RECORD_TITLE: Betaine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9100000000-2941e4997f202293bf71
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.800 49505.0 1
  44.300 34653.5 1
  46.200 198020.0 3
  55.000 524753.0 7
  56.100 79208.0 1
  58.100 77673345.0 999
  59.100 57905998.5 745
  70.000 24752.5 1
  71.800 99010.0 1
  72.900 49505.0 1
  73.500 534654.0 7
  83.100 341584.5 4
  85.500 49505.0 1
  90.300 54455.5 1
  100.200 138614.0 2
  100.900 257426.0 3
  102.100 242574.5 3
  102.800 113861.5 1
  118.300 26277254.0 338
  176.500 84158.5 1
//

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