MassBank Record: KO001478



 Methionine sulfoximine; 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: KO001478
RECORD_TITLE: Methionine sulfoximine; 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 M114

CH$NAME: Methionine sulfoximine CH$NAME: 2S,5S-Methionine sulfoximine CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H12N2O3S CH$EXACT_MASS: 180.05686 CH$SMILES: NC(CCS(C)(=N)=O)C(O)=O CH$IUPAC: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 CH$LINK: KEGG C03829 CH$LINK: PUBCHEM SID:6572
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 179 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9000000000-1d626ed8991755da2c0e PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.700 64356.5 2 59.300 29703.0 1 61.000 94059.5 3 62.100 811882.0 22 63.100 1034654.5 28 78.100 37297067.0 999 99.100 24752.5 1 100.300 232673.5 6 106.900 64356.5 2 114.200 14851.5 1 134.800 39604.0 1 135.400 44554.5 1 137.000 24752.5 1 179.000 1232674.5 33 //