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MassBank Record: PS029807

Mesic Acid, MSA, Sulfomethane, Methanesulfonic acid solution, Methylsulfonic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS029807
RECORD_TITLE: Mesic Acid, MSA, Sulfomethane, Methanesulfonic acid solution, Methylsulfonic acid; 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, M4141.
COMMENT: PRIMe compound in-house ID 298
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$NAME: Mesic Acid
CH$NAME: MSA
CH$NAME: Sulfomethane
CH$NAME: Methanesulfonic acid solution
CH$NAME: Methylsulfonic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: CH4O3S
CH$EXACT_MASS: 96.105
CH$SMILES: CS(=O)(=O)O
CH$IUPAC: InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
CH$LINK: CAS 75-75-2
CH$LINK: KEGG C11145
CH$LINK: PUBCHEM CID:6395
CH$LINK: INCHIKEY AFVFQIVMOAPDHO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 94.97

PK$SPLASH: splash10-0002-9000000000-ebb8fc6422239db7f380
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  80.0 12975.0 32
  94.0 84479.0 207
  95.0 407942.0 999
//

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