MassBank Record: MSBNK-Keio_Univ-KO001478
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:6572
CH$LINK: INCHIKEY
SXTAYKAGBXMACB-DPVSGNNYSA-N
CH$LINK: COMPTOX
DTXSID30936181
AC$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
//