ACCESSION: MSBNK-Keio_Univ-KO003524
RECORD_TITLE: Methionine sulfoximine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-05fr-9100000000-9ce0c203353e8656f073
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.400 29703.0 3
  44.300 133663.5 13
  45.100 108911.0 10
  46.000 108911.0 10
  56.300 8539612.5 805
  57.200 222772.5 21
  58.200 49505.0 5
  59.100 29703.0 3
  62.900 371287.5 35
  68.400 49505.0 5
  72.100 148515.0 14
  73.800 10603971.0 999
  76.800 64356.5 6
  80.100 1391090.5 131
  81.200 59406.0 6
  84.200 3668320.5 346
  85.200 846535.5 80
  89.200 54455.5 5
  90.800 247525.0 23
  92.200 24752.5 2
  99.800 84158.5 8
  102.000 4341588.5 409
  108.700 19802.0 2
  117.100 14851.5 1
  118.000 94059.5 9
  135.900 24752.5 2
  181.400 34653.5 3
//