ACCESSION: MSBNK-Antwerp_Univ-METOX_P100503_F638
RECORD_TITLE: CYSTINE; 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 1005

CH$NAME: CYSTINE
CH$NAME: L-cystine
CH$NAME: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₂N₂O₄S₂
CH$EXACT_MASS: 240.0238
CH$SMILES: N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
CH$LINK: CAS 56-89-3
CH$LINK: CHEBI 35491
CH$LINK: KEGG D03636
CH$LINK: PUBCHEM CID:67678
CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N
CH$LINK: CHEMSPIDER 60997
CH$LINK: COMPTOX DTXSID2046418

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-966
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$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 241.0311
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 244404
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$SPLASH: splash10-0fk9-2920000000-a7fb05791bf68d8d4c84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0339 C2H4N+ 1 42.0338 0.78
  55.018 C3H3O+ 1 55.0178 3.32
  74.0243 C2H4NO2+ 1 74.0237 8.86
  88.0395 C3H6NO2+ 2 88.0393 2.22
  89.0456 CH13S2+ 2 89.0453 3.05
  96.0783 C3H12O3+ 1 96.0781 2.32
  105.0006 C3H5O2S+ 1 105.0005 0.77
  105.9772 C2H4NS2+ 2 105.978 -7.03
  120.0137 H10NO2S2+ 3 120.0147 -8.69
  122.028 C3H8NO2S+ 2 122.027 7.69
  123.0295 C4H11S2+ 2 123.0297 -1.18
  136.9693 C6HO2S+ 2 136.9692 0.97
  137.0362 C6H5N2O2+ 2 137.0346 12.16
  148.0494 C4H8N2O4+ 2 148.0479 10.72
  151.9855 C5N2O4+ 3 151.9853 1.71
  153.9996 C3H8NO2S2+ 2 153.9991 3.29
  163.9842 C4H6NO2S2+ 2 163.9834 4.9
  170.9946 C6H5NO3S+ 1 170.9985 -22.85
  171.036 C4H13NO2S2+ 2 171.0382 -12.8
  178.0019 C4H6N2O4S+ 2 178.0043 -13.19
  181.9936 C4H8NO3S2+ 1 181.994 -2.01
  195.0274 C5H11N2O2S2+ 1 195.0256 9.22
  205.9902 C6H8NO3S2+ 1 205.994 -18.35
  224.005 C6H10NO4S2+ 1 224.0046 1.96
  241.0357 C6H13N2O4S2+ 1 241.0311 18.91
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42.0339 99.4 12
  55.018 101.2 12
  74.0243 5779.7 705
  88.0395 150.9 18
  89.0456 101.3 12
  96.0783 182 22
  105.0006 273.7 33
  105.9772 88 10
  120.0137 6498.5 793
  122.028 3428.4 418
  123.0295 19.2 2
  136.9693 95.1 11
  137.0362 106.1 12
  148.0494 23.1 2
  151.9855 8181.7 999
  153.9996 792.8 96
  163.9842 100.7 12
  170.9946 29 3
  171.036 14.2 1
  178.0019 447.6 54
  181.9936 94.3 11
  195.0274 1007.3 122
  205.9902 73.3 8
  224.005 180 21
  241.0357 5073.5 619
//