ACCESSION: MSBNK-RIKEN-PR100199
RECORD_TITLE: S-Carboxymethyl-L-cysteine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//