ACCESSION: MSBNK-Antwerp_Univ-METOX_P100504_EF88
RECORD_TITLE: CYSTINE; 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 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 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 110325
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-9800000000-df83ed3d74c6dfe073dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
46.0287 CH4NO+ 1 46.0287 -0.1
47.9851 O3+ 1 47.9842 18.38
56.0469 H8O3+ 1 56.0468 2.24
70.0298 C3H4NO+ 1 70.0287 15.64
74.0193 C3H6S+ 1 74.0185 11.39
75.0467 H11O2S+ 1 75.0474 -9.76
75.1043 C4H13N+ 1 75.1043 0.05
76.0227 C2H6NS+ 1 76.0215 15.54
86.9885 C3H3OS+ 1 86.9899 -16
88.0386 C3H6NO2+ 2 88.0393 -7.59
89.0276 H9O3S+ 3 89.0267 10.03
92.0131 C5H2NO+ 1 92.0131 0.13
104.9967 C6HO2+ 1 104.9971 -3.93
108.0898 C3H12N2O2+ 1 108.0893 4.63
113.965 C3NO2S+ 2 113.9644 5.33
120.0092 C6H2NO2+ 3 120.008 9.57
122.0242 C6H4NO2+ 3 122.0237 4.33
124.0703 C4H12O4+ 1 124.073 -22.15
124.9809 C4HN2OS+ 3 124.9804 3.53
128.0635 C2H12N2O2S+ 1 128.0614 16.18
138.0141 C4H10OS2+ 1 138.0168 -19
151.9799 C6H2NO2S+ 2 151.9801 -1.34
156.0133 C3H10NO2S2+ 3 156.0147 -8.95
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
46.0287 138.2 24
47.9851 36.1 6
56.0469 55 9
70.0298 69.3 12
74.0193 5568.4 999
75.0467 12.1 2
75.1043 10.3 1
76.0227 197.2 35
86.9885 274.3 49
88.0386 99.1 17
89.0276 31.3 5
92.0131 53.1 9
104.9967 162 29
108.0898 62.3 11
113.965 42 7
120.0092 3613.7 648
122.0242 1417.9 254
124.0703 14.2 2
124.9809 6 1
128.0635 17.1 3
138.0141 41.1 7
151.9799 819.3 146
156.0133 21.1 3
//
