ACCESSION: MSBNK-BGC_Munich-RP014602
RECORD_TITLE: L-Cystathione; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-000i-9300000000-16dee6661bb803ee4739
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0627 56 2
  59.0735 36 1
  69.0731 146 5
  74.0222 48 1
  84.042 78 3
  85.0031 42 1
  85.0425 54 2
  88.0209 25792 999
  90.0172 462 17
  90.0364 336 13
  91.0133 36 1
  94.0299 66 2
  101.083 46 1
  102.0533 146 5
  114.0084 112 4
  115.0617 58 2
  119.0284 38 1
  121.0675 36 1
  134.0269 8452 327
  135.02 90 3
  135.0305 248 9
  136.0226 394 15
  137.0424 40 1
  138.0262 36 1
  160.0441 108 4
  177.0699 54 2
  206.0591 74 2
  223.0747 872 33
//