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
//