ACCESSION: MSBNK-Antwerp_Univ-METOX_P101433_9EE2
RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1014

CH$NAME: S-CARBOXYMETHYLCYSTEINE
CH$NAME: Rhinathiol
CH$NAME: 2-amino-3-(carboxymethylsulfanyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₉NO₄S
CH$EXACT_MASS: 179.0252
CH$SMILES: NC(CSCC(O)=O)C(O)=O
CH$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: KEGG D06393
CH$LINK: PUBCHEM CID:1080
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1050
CH$LINK: COMPTOX DTXSID9022738

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0144
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 356345
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-03di-9000000000-366bc44d6aa061ed2d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0389 C3H5+ 1 41.0386 7.44
  44.0495 C2H6N+ 1 44.0495 -0.27
  56.0508 C3H6N+ 1 56.0495 24.46
  57.0692 C4H9+ 1 57.0699 -11.96
  58.0626 H10O3+ 1 58.0624 2.51
  62.06 C2H8NO+ 1 62.06 -0.59
  69.0691 C5H9+ 1 69.0699 -10.84
  84.0803 C5H10N+ 1 84.0808 -5.84
  85.0639 C5H9O+ 1 85.0648 -10.71
  90.0514 C4H10S+ 1 90.0498 18.09
  94.9962 C5H3S+ 1 94.995 12.92
  99.0361 CH9NO2S+ 1 99.0349 12.15
  113.9875 H4NO4S+ 1 113.9856 17.26
  114.056 C5H8NO2+ 1 114.055 8.93
  116.9979 C4H5O2S+ 1 117.0005 -22.41
  139.9977 C5H2NO4+ 1 139.9978 -1.28
  162.9973 C4H5NO4S+ 1 162.9934 24.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.0389 130.3 20
  44.0495 645.3 100
  56.0508 47.9 7
  57.0692 1109.6 172
  58.0626 253 39
  62.06 6421 999
  69.0691 188.9 29
  84.0803 796.3 123
  85.0639 809.6 125
  90.0514 142.8 22
  94.9962 81.1 12
  99.0361 12.6 1
  113.9875 99.3 15
  114.056 7 1
  116.9979 78.6 12
  139.9977 73.4 11
  162.9973 18.3 2
//