MassBank Record: PR100113



 L(+)-Cystathionine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100113
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cystathionine CH$NAME: DL,DL-allo-Cystathionine CH$NAME: S-(2-Amino-2-carboxyethyl)homocysteine CH$NAME: L(+)-Cystathionine CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C7H14N2O4S CH$EXACT_MASS: 222.06743 CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O 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 535-34-2 CH$LINK: CHEMSPIDER 811 CH$LINK: KAPPAVIEW KPC00418 CH$LINK: KEGG C00542 CH$LINK: KNAPSACK C00007498 CH$LINK: PUBCHEM CID:834 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 223.07522 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0090000000-36678c2f0bf1b01cc9d4 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 134.0343 74.18 42 207.0422 227 130 222.9829 53.07 30 223.0752 1745 999 //