MassBank Record: KO008910



 L(+)-Cystathionine; LC-ESI-IT; MS2; m/z: 223; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008910
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-IT; MS2; m/z: 223; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C019

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: PUBCHEM 5347 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55
MS$FOCUSED_ION: PRECURSOR_M/Z 223 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-001i-0900000000-1269690eb9d6c4cf9c02 PK$ANNOTATION: m/z struct. num formula mass 134.0 0 1 C4H8NO2S 134.02757 88.1 1 1 C3H6NS 88.02209 PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 72.2 50.20 1 75.0 30.20 1 78.2 42.78 1 79.0 38.47 1 81.2 95.08 1 83.1 31.56 1 86.2 97.83 1 88.1 24515.65 93 89.2 348.64 1 90.1 279.88 1 93.1 61.83 1 95.1 269.31 1 97.2 55.56 1 99.2 275.31 1 100.1 45.72 1 101.2 20.37 1 102.1 109.69 1 102.9 9.34 1 105.1 53.89 1 106.0 153.21 1 107.1 114.81 1 108.9 14.10 1 110.1 186.97 1 115.1 22.51 1 117.1 88.43 1 118.0 796.21 3 119.2 48.98 1 121.1 69.38 1 122.1 78.89 1 123.0 86.93 1 125.0 104.47 1 129.1 54.56 1 131.1 42.61 1 132.0 57.35 1 133.2 195.09 1 134.0 263563.31 999 135.0 1432.90 5 136.0 2227.16 8 137.1 88.62 1 138.3 73.96 1 139.1 277.68 1 140.2 12.66 1 143.1 161.96 1 144.0 24.83 1 145.1 101.76 1 145.8 125.10 1 147.1 201.25 1 149.0 2690.39 10 151.2 459.74 2 152.0 21.71 1 153.1 63.81 1 159.1 6.10 1 160.0 10603.60 40 161.1 314.63 1 161.9 281.13 1 163.1 98.42 1 164.9 24.54 1 166.0 80.04 1 167.0 381.13 1 174.1 17.98 1 176.1 295.80 1 177.0 9142.60 35 178.1 476.26 2 179.2 88.61 1 180.1 59.35 1 181.1 178.32 1 183.7 31.49 1 184.9 36.49 1 186.1 85.78 1 187.1 185.49 1 188.1 274.79 1 188.9 11.15 1 190.1 82.32 1 191.0 529.45 2 191.9 24.42 1 193.1 85.66 1 194.2 21.00 1 195.1 736.08 3 197.0 34.93 1 201.6 22.47 1 204.1 566.70 2 205.1 4229.01 16 206.0 2535.50 10 207.0 588.60 2 222.1 611.10 2 223.1 8369.26 32 224.1 119.67 1 225.0 32.17 1 227.0 16.20 1 229.0 144.46 1 230.9 43.06 1 241.1 98.66 1 242.0 32.37 1 //