MassBank Record: KO002576



 L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002576
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C047

CH$NAME: Cystathionine CH$NAME: L-Cystathionine CH$NAME: L(+)-Cystathionine CH$COMPOUND_CLASS: N/A 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$LINK: CAS 56-88-2 CH$LINK: CHEBI 17482 CH$LINK: KEGG C02291 CH$LINK: NIKKAJI J4.574H CH$LINK: PUBCHEM SID:5347 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 223 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kr-9100000000-6517562dc0f31a85afc8 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.100 54455.5 41 56.200 103960.5 79 61.100 69307.0 53 65.200 752476.0 573 70.100 29703.0 23 72.700 44554.5 34 79.100 44554.5 34 86.900 39604.0 30 88.200 1311882.5 999 90.800 64356.5 49 93.100 391089.5 298 105.500 24752.5 19 121.300 267327.0 204 149.200 252475.5 192 //