MassBank Record: KO002574



 L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002574
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$LINK: PUBCHEM SID:5347
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 223 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-4900000000-5877787c54120dc165c9 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 55.200 14851.5 2 56.300 252475.5 38 57.000 128713.0 19 66.900 44554.5 7 68.900 54455.5 8 69.400 24752.5 4 70.200 19802.0 3 71.200 39604.0 6 74.100 39604.0 6 78.600 9901.0 1 81.100 59406.0 9 88.100 3915845.5 591 89.100 44554.5 7 93.300 133663.5 20 95.000 34653.5 5 97.100 34653.5 5 100.900 54455.5 8 102.200 99010.0 15 104.900 39604.0 6 106.900 64356.5 10 117.800 99010.0 15 119.000 64356.5 10 121.100 529703.5 80 123.200 29703.0 4 134.000 1529704.5 231 136.700 19802.0 3 138.300 24752.5 4 144.900 29703.0 4 147.000 29703.0 4 149.100 6623769.0 999 162.900 34653.5 5 165.300 29703.0 4 166.900 19802.0 3 177.400 14851.5 2 180.000 19802.0 3 191.300 94059.5 14 207.200 168317.0 25 223.300 84158.5 13 225.300 59406.0 9 226.900 14851.5 2 //