ACCESSION: MSBNK-Antwerp_Univ-METOX_P100502_FB57
RECORD_TITLE: CYSTINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-974
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 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 44928
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-9000000000-822fc0bbc9c732f41814
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
46.0296 CH4NO+ 1 46.0287 19.31
47.9906 H2NS+ 1 47.9902 6.95
54.0311 H6O3+ 1 54.0311 -0.64
55.0191 C3H3O+ 1 55.0178 23.32
57.9886 C2H2S+ 1 57.9872 24.92
71.0177 H7O2S+ 1 71.0161 21.48
73.0277 C3H5O2+ 1 73.0284 -9.38
74.0177 C3H6S+ 1 74.0185 -10.55
76.023 C2H6NS+ 1 76.0215 19.51
78.9671 CH3S2+ 1 78.9671 0.04
84.0807 C5H10N+ 1 84.0808 -1.41
86.9905 C3H3OS+ 1 86.9899 6.53
88.0435 H10NO2S+ 1 88.0427 9.25
90.966 C2H3S2+ 1 90.9671 -11.96
92.0212 CH4N2O3+ 1 92.0216 -4.53
100.0489 H8N2O4+ 1 100.0479 10.67
102.9838 C3H3O2S+ 1 102.9848 -10.18
103.0325 C3H7N2S+ 1 103.0324 0.07
105.0045 H9O2S2+ 2 105.0038 6.25
105.9773 C2H4NS2+ 1 105.978 -6.13
112.0837 C2H12N2O3+ 1 112.0842 -5.08
116.9904 H7NO2S2+ 3 116.9913 -7.44
120.0156 H10NO2S2+ 2 120.0147 7.06
178.9598 C3H3N2O3S2+ 1 178.958 10.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
46.0296 373.6 181
47.9906 595 288
54.0311 31 15
55.0191 252.9 122
57.9886 93.5 45
71.0177 43 20
73.0277 264.3 128
74.0177 2061.1 999
76.023 174.8 84
78.9671 122.3 59
84.0807 41.8 20
86.9905 23.2 11
88.0435 5.1 2
90.966 51.2 24
92.0212 92.1 44
100.0489 16.2 7
102.9838 46.5 22
103.0325 11 5
105.0045 9 4
105.9773 120.1 58
112.0837 56.1 27
116.9904 13.1 6
120.0156 59 28
178.9598 26.4 12
//
