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) \n

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$LINK: PUBCHEM SID:3985
AC$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 //