ACCESSION: MSBNK-RIKEN_ReSpect-PS028203
RECORD_TITLE: 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-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, M0876.
COMMENT: PRIMe compound in-house ID 282
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

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: PUBCHEM CID:445282
CH$LINK: INCHIKEY UCUNFLYVYCGDHP-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 182.16

PK$SPLASH: splash10-0a4i-9000000000-eb3a81efa561b5590960
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.0 105015.0 229
  56.0 458435.0 999
  182.0 20459.0 45
//