MassBank Record: MSBNK-Keio_Univ-KO003523
ACCESSION: MSBNK-Keio_Univ-KO003523
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-5900000000-de36f45322c1c83906eb
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
43.900 29703.0 1
44.800 64356.5 2
56.000 3059409.0 85
57.000 183168.5 5
58.900 49505.0 1
59.300 9901.0 1
60.900 84158.5 2
63.000 227723.0 6
64.400 14851.5 1
71.300 44554.5 1
72.000 524753.0 15
73.900 11336645.0 314
77.200 188119.0 5
79.900 4792084.0 133
80.900 69307.0 2
84.200 4707925.5 130
84.900 514852.0 14
87.300 19802.0 1
88.100 108911.0 3
89.300 163366.5 5
90.200 188119.0 5
90.800 198020.0 5
92.000 29703.0 1
99.200 84158.5 2
100.100 524753.0 15
100.800 118812.0 3
101.900 36099046.0 999
103.300 29703.0 1
104.900 39604.0 1
106.900 118812.0 3
108.100 94059.5 3
117.100 84158.5 2
117.900 94059.5 3
119.000 24752.5 1
120.000 89109.0 2
120.900 49505.0 1
123.300 14851.5 1
130.900 44554.5 1
135.300 94059.5 3
146.200 79208.0 2
146.900 69307.0 2
162.900 460396.5 13
164.100 846535.5 23
181.200 1123763.5 31
//