ACCESSION: MSBNK-Antwerp_Univ-METOX_P100534_9EE2
RECORD_TITLE: CYSTINE; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.321 min
AC$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 263.0131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26750
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$SPLASH: splash10-00di-9500000000-4e55cda409d433412077
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0489 H10NOS+ 1 72.0478 15.67
  73.0653 C4H9O+ 1 73.0648 6.31
  98.0039 CH6O3S+ 2 98.0032 7.13
  98.0362 C5H6O2+ 1 98.0362 -0.4
  110.9751 CH3O4S+ 2 110.9747 3.97
  113.043 C6H9S+ 2 113.0419 9.05
  126.9709 C4HNO2S+ 1 126.9723 -10.67
  140.0136 C3H8O4S+ 3 140.0138 -0.99
  141.9909 C6H6S2+ 1 141.9905 2.86
  144.0035 CH8N2O2S2+ 2 144.0022 9.27
  151.9615 C6H2NS2+ 2 151.9623 -5.17
  160.9379 C4HO3S2+ 1 160.9362 11.02
  171.9508 C5H2NO2S2+ 1 171.9521 -7.55
  173.9541 C4H2N2O2S2+ 1 173.9552 -6.6
  176.9267 C4HO4S2+ 1 176.9311 -24.64
  217.9867 C6H6N2O3S2+ 1 217.9814 24.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.0489 3 3
  73.0653 912.7 999
  98.0039 9.1 9
  98.0362 14.2 15
  110.9751 67.1 73
  113.043 50 54
  126.9709 26.2 28
  140.0136 26.3 28
  141.9909 167.1 182
  144.0035 82.9 90
  151.9615 2.1 2
  160.9379 5.2 5
  171.9508 2.1 2
  173.9541 96.2 105
  176.9267 5.4 5
  217.9867 62.2 68
//