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) \n

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$LINK: PUBCHEM SID:3985
AC$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 //