MassBank Record: KO002505



 Betaine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002505
RECORD_TITLE: Betaine; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 119 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-a2560fc2add75f79eadb PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 41.200 39604.0 1 42.000 163366.5 2 43.100 188119.0 2 44.000 287129.0 3 45.800 74257.5 1 55.300 183168.5 2 56.200 331683.5 3 57.200 118812.0 1 58.100 96990196.0 999 59.200 10633674.0 110 71.600 59406.0 1 73.900 99010.0 1 82.400 69307.0 1 85.100 29703.0 1 88.100 34653.5 1 102.000 54455.5 1 116.900 19802.0 1 117.200 24752.5 1 118.100 405941.0 4 //