MassBank Record: KO002502



 Betaine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002502
RECORD_TITLE: Betaine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 119 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-a7beb42e6944181ae5d9 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 36.000 435644.0 1 46.100 529703.5 1 49.400 29703.0 1 50.000 14396054.0 17 55.100 59406.0 1 58.100 138614.0 1 59.100 212871.5 1 64.300 158416.0 1 68.000 133663.5 1 72.200 34653.5 1 82.300 232673.5 1 83.200 678218.5 1 85.900 143564.5 1 99.900 405941.0 1 101.000 17663384.0 20 102.900 54455.5 1 117.600 42608953.5 49 118.100 861802842.0 999 130.600 14851.5 1 140.700 14851.5 1 //