ACCESSION: MSBNK-BGC_Munich-RP014601
RECORD_TITLE: L-Cystathione; 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 146

CH$NAME: L-Cystathione
CH$NAME: L-cystathionine
CH$NAME: (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₄N₂O₄S
CH$EXACT_MASS: 222.0674
CH$SMILES: C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
CH$LINK: CAS 56-88-2
CH$LINK: CHEBI 58161
CH$LINK: KEGG C02291
CH$LINK: PUBCHEM CID:439258
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
CH$LINK: CHEMSPIDER 388392
CH$LINK: COMPTOX DTXSID20971384

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$CHROMATOGRAPHY: RETENTION_TIME 0.589 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 66.0342
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0747
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$SPLASH: splash10-00di-0090000000-096c377e13b209b9cb0d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  49.0075 120 1
  71.0006 82 1
  72.1015 94 1
  87.0547 104 1
  89.0059 106 1
  95.0885 100 1
  99.1047 82 1
  101.0354 106 1
  107.0572 104 1
  113.0011 86 1
  113.117 122 1
  121.0884 104 1
  125.0708 86 1
  130.066 82 1
  132.0758 98 1
  134.0271 5560 70
  135.0293 250 3
  143.0397 110 1
  147.0888 84 1
  154.0109 90 1
  159.9683 82 1
  160.0419 180 2
  160.056 84 1
  162.0929 122 1
  164.1041 98 1
  173.0275 92 1
  173.0388 178 2
  177.0689 918 11
  180.0327 86 1
  202.0179 96 1
  205.0284 100 1
  205.0679 182 2
  206.0473 96 1
  223.0744 79146 999
//