ACCESSION: MSBNK-RIKEN-PR100582
RECORD_TITLE: L-Methionine sulfone; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Methionine sulfone
CH$NAME: OMT
CH$NAME: Met(O2)
CH$NAME: L-2-Amino-4-(methylsulfonyl)butanoic acid
CH$NAME: L-Methionine S-dioxide
CH$NAME: L-Lobamine Sulfone
CH$NAME: L-Banthionine Sulfone
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.04088
CH$SMILES: NC(CCS(C)(=O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 7314-32-1
CH$LINK: CHEMSPIDER 392966
CH$LINK: PUBCHEM CID:445282
CH$LINK: INCHIKEY UCUNFLYVYCGDHP-BYPYZUCNSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 180.03308
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9100000000-a64e4e4f00f558b8d041
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  63.9640 87.82 121
  78.9865 726.4 999
  180.0331 134.5 185
//