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MassBank Record: MSBNK-RIKEN_ReSpect-PS030401

NAC, Mucomyst, Inspir, Respaire, Fluatox, N-Acetyl-L-cysteine, Fluimucetin, N-Acetyl-3-mercaptoalanine, Ac-Cys, Brunac, Mucolator, Mucolyticum Lappe, Mercapturic acid, Fabrol, Muco Sanigen, Fluprowit, Mucocedyl, LNAC, Acetein, Mucosolvin, Fluibiotic, Fluimicil, Exomuc, Parvolex, Fluimucil, L-2-Acetamido-3-mercaptopropionic Acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS030401
RECORD_TITLE: NAC, Mucomyst, Inspir, Respaire, Fluatox, N-Acetyl-L-cysteine, Fluimucetin, N-Acetyl-3-mercaptoalanine, Ac-Cys, Brunac, Mucolator, Mucolyticum Lappe, Mercapturic acid, Fabrol, Muco Sanigen, Fluprowit, Mucocedyl, LNAC, Acetein, Mucosolvin, Fluibiotic, Fluimicil, Exomuc, Parvolex, Fluimucil, L-2-Acetamido-3-mercaptopropionic 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, A7250.
COMMENT: PRIMe compound in-house ID 304
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$NAME: NAC
CH$NAME: Mucomyst
CH$NAME: Inspir
CH$NAME: Respaire
CH$NAME: Fluatox
CH$NAME: N-Acetyl-L-cysteine
CH$NAME: Fluimucetin
CH$NAME: N-Acetyl-3-mercaptoalanine
CH$NAME: Ac-Cys
CH$NAME: Brunac
CH$NAME: Mucolator
CH$NAME: Mucolyticum Lappe
CH$NAME: Mercapturic acid
CH$NAME: Fabrol
CH$NAME: Muco Sanigen
CH$NAME: Fluprowit
CH$NAME: Mucocedyl
CH$NAME: LNAC
CH$NAME: Acetein
CH$NAME: Mucosolvin
CH$NAME: Fluibiotic
CH$NAME: Fluimicil
CH$NAME: Exomuc
CH$NAME: Parvolex
CH$NAME: Fluimucil
CH$NAME: L-2-Acetamido-3-mercaptopropionic Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C5H9NO3S
CH$EXACT_MASS: 163.196
CH$SMILES: CC(=O)NC(CS)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 616-91-1
CH$LINK: KEGG C06809
CH$LINK: PUBCHEM CID:581
CH$LINK: INCHIKEY PWKSKIMOESPYIA-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 164.12

PK$SPLASH: splash10-0229-0900000000-9683761f1b9580d6d809
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  76.0 3385.0 49
  121.0 11687.0 170
  122.0 68835.0 999
  123.0 17079.0 248
  163.0 11234.0 163
  164.0 62363.0 905
//

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