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
  72.000 480198.5 7
  73.000 237624.0 3
  73.700 410891.5 6
  76.900 123762.5 2
  80.100 2504953.0 34
  80.900 74257.5 1
  83.800 84158.5 1
  84.200 84158.5 1
  88.100 54455.5 1
  90.600 138614.0 2
  91.300 183168.5 2
  99.100 34653.5 1
  100.100 519802.5 7
  100.500 74257.5 1
  101.900 17509918.5 238
  104.900 54455.5 1
  107.600 39604.0 1
  108.000 153465.5 2
  110.000 34653.5 1
  113.300 14851.5 1
  114.900 59406.0 1
  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
  126.300 69307.0 1
  131.000 133663.5 2
  131.700 69307.0 1
  135.000 79208.0 1
  136.200 34653.5 1
  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
//