ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000597
RECORD_TITLE: Cystine; LC-ESI-ITFT; MS2; CE 5.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Cystine
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C₆H₁₂N₂O₄S₂
CH$EXACT_MASS: 240.02385
CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
CH$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)
CH$LINK: PUBCHEM CID:595
CH$LINK: INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7794.52 s

MS$FOCUSED_ION: PRECURSOR_M/Z 241.03113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-b12403a4e4721e05d216
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  151.983398 36169.15625 37
  153.998993 17181.494141 18
  177.999252 11963.710938 12
  195.025803 16061.758789 17
  241.007935 4359.607422 5
  241.010727 4722.171875 5
  241.016571 5229.82959 5
  241.019073 6754.931152 7
  241.031479 967577.5 999
  241.041748 6603.499512 7
  241.045212 4357.274902 4
  241.047775 4428.133301 5
  241.05011 5093.001953 5
  241.053131 4048.564697 4
  299.287933 5371.125488 6
//