ACCESSION: MSBNK-Antwerp_Univ-METOX_P101402_EF88
RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$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 104261
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$SPLASH: splash10-01p9-9100000000-0eb635e0e3c822e14987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0347 C2H4N+ 1 42.0338 19.87
  46.9952 CH3S+ 1 46.995 5.16
  58.9945 C2H3S+ 1 58.995 -8.04
  61.0108 C2H5S+ 1 61.0106 2.03
  62.9903 CH3OS+ 1 62.9899 6.83
  71.0141 C3H3O2+ 1 71.0128 18.74
  71.0729 C4H9N+ 1 71.073 -0.97
  73.0096 C3H5S+ 1 73.0106 -13.71
  74.005 C2H4NS+ 1 74.0059 -12.28
  76.0223 C2H6NS+ 1 76.0215 10.32
  82.0628 C2H10O3+ 1 82.0624 4.77
  86.9883 C3H3OS+ 1 86.9899 -18.34
  88.0224 C3H6NS+ 1 88.0215 9.55
  89.0052 C3H5OS+ 1 89.0056 -4.29
  91.0438 C3H9NS+ 1 91.045 -13.26
  91.9878 C5O2+ 1 91.9893 -15.72
  92.9961 C5HO2+ 1 92.9971 -10.98
  99.0257 C5H7S+ 1 99.0263 -6.47
  102.9828 C3H3O2S+ 1 102.9848 -20.15
  103.0635 C4H9NO2+ 1 103.0628 7.29
  104.9997 C3H5O2S+ 1 105.0005 -7.05
  116.0137 CH8O4S+ 2 116.0138 -1.05
  116.9993 C4H5O2S+ 1 117.0005 -9.82
  135.0525 C4H9NO4+ 1 135.0526 -0.61
  163.0021 C5H7O4S+ 1 163.006 -23.48
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42.0347 52.1 19
  46.9952 469.2 171
  58.9945 751.8 274
  61.0108 2709.4 990
  62.9903 204.9 74
  71.0141 111.5 40
  71.0729 10 3
  73.0096 407.7 148
  74.005 1433.4 523
  76.0223 71 25
  82.0628 74.4 27
  86.9883 762.1 278
  88.0224 1022.5 373
  89.0052 2733.9 999
  91.0438 48.3 17
  91.9878 4 1
  92.9961 63.3 23
  99.0257 6.2 2
  102.9828 382.3 139
  103.0635 35.2 12
  104.9997 204.3 74
  116.0137 305.9 111
  116.9993 466.1 170
  135.0525 13.1 4
  163.0021 78 28
//