ACCESSION: MSBNK-RIKEN_ReSpect-PT103380
RECORD_TITLE: L-Carbocisteine, (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid, S-Carboxymethyl-L-cysteine, PSCMC, L-Carboxymethylcysteine, Mucodyne; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Carbocisteine
CH$NAME: (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
CH$NAME: S-Carboxymethyl-L-cysteine
CH$NAME: PSCMC
CH$NAME: L-Carboxymethylcysteine
CH$NAME: Mucodyne
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C₅H₉NO₄S
CH$EXACT_MASS: 179.195
CH$SMILES: C(C(C(=O)O)N)SCC(=O)O
CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
CH$LINK: CAS 638-23-3
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 180.03303

PK$SPLASH: splash10-01p9-9800000000-667bc6a74e6ab57aec38
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.0127 21.22 260
  74.008 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
  180.033 23.99 294
//