ACCESSION: MSBNK-BGC_Munich-RP014403
RECORD_TITLE: L-Cystine; LC-ESI-QTOF; MS2; CE: 40; 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$LINK: CHEMSPIDER 60997
CH$LINK: COMPTOX DTXSID2046418

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004i-9100000000-2aa99a3a55f4023a3dcf
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  62.9899 84 61
  74.0226 348 253
  76.0208 1374 999
  77.0292 46 33
  86.9889 250 181
  90.0298 46 33
  104.9996 148 107
  122.0275 110 79
//