MassBank Record: KO001478

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Methionine sulfoximine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001478
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$EXACT_MASS: 180.056860000000000354702933691442012786865234375
CH$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: COMPTOX DTXSID30936181
CH$LINK: INCHIKEY SXTAYKAGBXMACB-DPVSGNNYSA-N
CH$LINK: KEGG C03829
CH$LINK: PUBCHEM SID:6572

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 179
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-1d626ed8991755da2c0e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.700 64356.5 2
  59.300 29703.0 1
  61.000 94059.5 3
  62.100 811882.0 22
  63.100 1034654.5 28
  78.100 37297067.0 999
  99.100 24752.5 1
  100.300 232673.5 6
  106.900 64356.5 2
  114.200 14851.5 1
  134.800 39604.0 1
  135.400 44554.5 1
  137.000 24752.5 1
  179.000 1232674.5 33
//