MassBank Record: RP014602



 L-Cystathione; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //