ACCESSION: KNA00315 RECORD_TITLE: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z:385.13; POS DATE: 2011.08.03 (Created 2009.11.18) AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST LICENSE: CC BY-SA CH$NAME: S-Adenosyl-L-homocysteine CH$NAME: S-Adenosylhomocysteine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C14H20N6O5S CH$EXACT_MASS: 384.12159 CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 CH$LINK: CAS 979-92-0 CH$LINK: CHEBI 16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I CH$LINK: PUBCHEM 3323 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.487885 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile MS$FOCUSED_ION: BASE_PEAK 250.043762 MS$FOCUSED_ION: PRECURSOR_M/Z 385.13 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 119.093414 3150.709473 7 134.009140 204854.062500 436 136.074097 328533.656250 699 144.057892 257.397369 1 148.109207 670.378113 1 160.186203 803.670349 2 174.275314 246.084534 1 178.256042 602.143738 1 186.144440 1029.922363 2 204.306747 347.673126 1 214.239166 1949.845093 4 222.263474 266.948853 1 232.066132 29603.820313 63 250.043762 469201.656250 999 //