ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 60997
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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
//