MassBank Record: KNA00186



 S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z:200.08; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00186
RECORD_TITLE: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS2; m/z:200.08; POS
DATE: 2016.01.19 (2009.11.17, 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$NAME: S-Adenosyl-L-methionine CH$NAME: S-Adenosylmethionine CH$NAME: Acylcarnitine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H22N6O5S CH$EXACT_MASS: 398.13724 CH$SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2 CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 CH$LINK: CAS 29908-03-0 CH$LINK: CHEBI 15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I CH$LINK: PUBCHEM 3321 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019
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 4.148860 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 298.146057 MS$FOCUSED_ION: PRECURSOR_M/Z 200.08
PK$SPLASH: splash10-0f6t-0590000000-f3a6ba7c8e9575d0e4cf PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 73.961777 2177.529053 57 74.977188 25.951593 1 84.048637 503.461060 13 102.003937 21725.027344 567 158.435135 37.872719 1 159.048843 124.910751 3 298.146057 38294.347656 999 //

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