MassBank Record: PR100199

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S-Carboxymethyl-L-cysteine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PR100199
RECORD_TITLE: S-Carboxymethyl-L-cysteine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 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$NAME: S-Carboxymethyl-L-cysteine CH$NAME: PSCMC CH$NAME: L-Carbocisteine CH$NAME: L-Carboxymethylcysteine CH$NAME: Mucodyne CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C5H9NO4S CH$EXACT_MASS: 179.02523 CH$SMILES: OC(=O)C(N)CSCC(O)=O CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 CH$LINK: CAS 638-23-3 CH$LINK: CHEMSPIDER 168055 CH$LINK: KEGG C03727 CH$LINK: PUBCHEM CID:193653 CH$LINK: INCHIKEY GBFLZEXEOZUWRN-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID30110060
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 180.03303 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01p9-9800000000-667bc6a74e6ab57aec38 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 61.0127 21.22 260 74.0080 16.77 206 88.0238 22.51 276 89.0066 81.46 999 117.0023 22.58 277 134.0294 25.83 317 163.0085 59.97 735 180.0330 23.99 294 //