ACCESSION: MSBNK-Keio_Univ-KO003525
RECORD_TITLE: Methionine sulfoximine; LC-ESI-QQ; MS2; CE:40 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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-db1f435d00411af92d84
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  36.400 29703.0 4
  40.900 24752.5 4
  44.300 153465.5 22
  44.900 108911.0 16
  46.000 113861.5 16
  56.200 6910898.0 999
  62.700 851486.0 123
  63.700 24752.5 4
  69.300 54455.5 8
  72.000 24752.5 4
  74.100 3297033.0 477
  75.600 14851.5 2
  80.100 198020.0 29
  83.900 737624.5 107
  84.800 252475.5 36
  90.900 183168.5 26
  101.800 341584.5 49
  119.200 24752.5 4
  121.000 9901.0 1
//