MassBank Record: KNA00313



 S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z:193.07; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00313
RECORD_TITLE: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z:193.07; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$LINK: PUBCHEM 3323 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.482233 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 170.064804 MS$FOCUSED_ION: PRECURSOR_M/Z 193.07
PK$SPLASH: splash10-00di-0900000000-188a77c79aaefae8a184 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 88.008881 1459.281006 1 134.093826 33782.937500 15 136.058578 48537.980469 21 170.064804 2281577.500000 999 170.786896 5049.563965 2 184.534927 106909.125000 47 250.085037 2819.426270 1 284.065247 10867.362305 5 //

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