ACCESSION: MSBNK-Keio_Univ-KO003526
RECORD_TITLE: Methionine sulfoximine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4i-9000000000-1e0a77134b81276ed1ad
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  40.800 24752.5 10
  44.100 94059.5 39
  45.000 19802.0 8
  56.200 2391091.5 999
  63.100 509901.5 213
  65.000 64356.5 27
  68.800 24752.5 10
  74.000 628713.5 263
  83.900 113861.5 48
  86.400 14851.5 6
//