MassBank Record: RP014401



 L-Cystine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP014401
RECORD_TITLE: L-Cystine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 144

CH$NAME: L-Cystine CH$NAME: (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate 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 C00491 CH$LINK: PUBCHEM CID:67678 CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N CH$LINK: CHEMSPIDER 60997
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics 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 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.576 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 76.0206 MS$FOCUSED_ION: PRECURSOR_M/Z 241.0311 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-006x-2980000000-03d0d48e2013f8e95dce PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 71.0352 64 118 85.1012 90 166 97.0632 42 77 120.0145 42 77 122.0273 352 651 143.9441 36 66 147.0036 44 81 151.9968 46 85 163.0638 58 107 178.0002 36 66 190.9817 36 66 200.9756 40 74 222.0138 50 92 241.0315 540 999 //