MassBank Record: MSBNK-Keio_Univ-KO003522
ACCESSION: MSBNK-Keio_Univ-KO003522
RECORD_TITLE: Methionine sulfoximine; 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-66ba7494f0baf1d18697
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
54.800 29703.0 1
56.200 44554.5 1
62.900 173267.5 2
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73.000 237624.0 3
73.700 410891.5 6
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88.100 54455.5 1
90.600 138614.0 2
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100.500 74257.5 1
101.900 17509918.5 238
104.900 54455.5 1
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117.300 173267.5 2
118.700 44554.5 1
119.900 163366.5 2
120.900 811882.0 11
125.300 29703.0 1
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144.800 44554.5 1
146.400 74257.5 1
146.900 19802.0 1
149.000 287129.0 4
163.300 3658419.5 50
164.300 6331689.5 86
167.200 24752.5 1
181.100 73425816.0 999
//