ACCESSION: MSBNK-Antwerp_Univ-METOX_P101402_F638
RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-998
AC$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 180.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 206896
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$SPLASH: splash10-000i-9400000000-91d3efec1fe32ff39cc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0331 C2H5O+ 1 45.0335 -7.82
  47.9988 C4+ 1 47.9995 -13.86
  58.9951 C2H3S+ 1 58.995 1.75
  61.0101 C2H5S+ 1 61.0106 -8.6
  73.0152 C2H3NO2+ 1 73.0158 -9.05
  74.0063 C2H4NS+ 1 74.0059 5.12
  86.9883 C3H3OS+ 1 86.9899 -18.62
  88.0224 C3H6NS+ 1 88.0215 9.57
  89.0047 C3H5OS+ 1 89.0056 -9.43
  91.9985 CH2NO4+ 1 91.9978 6.77
  100.0513 C5H8O2+ 1 100.0519 -6.18
  101.0589 C5H9O2+ 1 101.0597 -7.7
  102.9826 C3H3O2S+ 1 102.9848 -21.67
  104.9994 C3H5O2S+ 1 105.0005 -10.11
  116.0143 CH8O4S+ 2 116.0138 4.23
  116.9996 C4H5O2S+ 1 117.0005 -7.74
  118.0427 C5H10OS+ 1 118.0447 -16.8
  129.0076 CH7NO4S+ 2 129.009 -11.43
  134.0253 C4H8NO2S+ 1 134.027 -13.02
  162.0195 C5H8NO3S+ 1 162.0219 -14.91
  163.004 C5H7O4S+ 1 163.006 -11.88
  164.0357 C5H10NO3S+ 1 164.0376 -11.5
  180.0307 C5H10NO4S+ 1 180.0325 -10.21
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45.0331 107.2 12
  47.9988 15 1
  58.9951 937.6 108
  61.0101 2793.2 323
  73.0152 798.6 92
  74.0063 1174.4 135
  86.9883 1203.3 139
  88.0224 1861.1 215
  89.0047 8631.2 999
  91.9985 34.1 3
  100.0513 19 2
  101.0589 16.2 1
  102.9826 715.8 82
  104.9994 468.9 54
  116.0143 519.6 60
  116.9996 1454.1 168
  118.0427 35.1 4
  129.0076 22.1 2
  134.0253 1454.3 168
  162.0195 371.3 42
  163.004 2907.9 336
  164.0357 10 1
  180.0307 1549.5 179
//