MassBank Record: KO002506



 Betaine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002506
RECORD_TITLE: Betaine; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 119 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-27bbb5f9642306216a0b PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 11.200 79208.0 2 41.500 54455.5 1 42.100 425743.0 11 43.100 554456.0 14 43.900 267327.0 7 45.300 14851.5 1 56.200 366337.0 9 58.300 40292119.5 999 59.100 851486.0 21 60.600 19802.0 1 164.200 14851.5 1 //