ACCESSION: MSBNK-Antwerp_Univ-METOX_P101403_FB57
RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$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 180.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33681
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$SPLASH: splash10-0a4i-9000000000-f6d7a59657c09b0766eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0342 C2H4N+ 1 42.0338 8.5
  43.0177 C2H3O+ 1 43.0178 -3.79
  45.0329 C2H5O+ 1 45.0335 -13.49
  55.018 C3H3O+ 1 55.0178 3.53
  57.9878 C2H2S+ 1 57.9872 11.13
  58.9943 C2H3S+ 1 58.995 -11.85
  61.0093 C2H5S+ 1 61.0106 -22.86
  62.0184 C2H6S+ 1 62.0185 -1.58
  74.0033 C5N+ 1 74.0025 10.58
  82.0444 C2H10OS+ 1 82.0447 -2.92
  88.02 H8O3S+ 2 88.0189 13.25
  90.984 C2H3O2S+ 1 90.9848 -8.69
  109.0473 C3H9O4+ 1 109.0495 -20.42
  124.9755 CH3NO4S+ 1 124.9777 -17.54
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0342 278 207
  43.0177 88.9 66
  45.0329 62 46
  55.018 46.4 34
  57.9878 18 13
  58.9943 1341.3 999
  61.0093 294.2 219
  62.0184 2 1
  74.0033 169.4 126
  82.0444 13.1 9
  88.02 86.2 64
  90.984 53.1 39
  109.0473 78.6 58
  124.9755 47.8 35
//