ACCESSION: MSBNK-RIKEN_ReSpect-PT202820
RECORD_TITLE: (2S)-2-amino-4-methylsulfonylbutanoic acid, OMT, L-Lobamine Sulfone, L-Methionine S-dioxide, Met(O2), L-Methionine sulfone, L-2-Amino-4-(methylsulfonyl)butanoic acid, L-Banthionine Sulfone; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2S)-2-amino-4-methylsulfonylbutanoic acid
CH$NAME: OMT
CH$NAME: L-Lobamine Sulfone
CH$NAME: L-Methionine S-dioxide
CH$NAME: Met(O2)
CH$NAME: L-Methionine sulfone
CH$NAME: L-2-Amino-4-(methylsulfonyl)butanoic acid
CH$NAME: L-Banthionine Sulfone
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Methionine
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.211
CH$SMILES: CS(=O)(=O)CCC(C(=O)O)N
CH$IUPAC: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
CH$LINK: CAS 7314-32-1
CH$LINK: INCHIKEY UCUNFLYVYCGDHP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-004i-9100000000-a64e4e4f00f558b8d041
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  63.964 87.82 121
  78.9865 726.4 999
  180.0331 134.5 185
//