MassBank Record: KO008827



 S-Adenosylmethionine; LC-ESI-IT; MS2; m/z: 399; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008827
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-IT; MS2; m/z: 399; [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 A020

CH$NAME: S-Adenosylmethionine CH$NAME: Acylcarnitine CH$NAME: S-Adenosyl-L-methionine CH$COMPOUND_CLASS: N/A CH$FORMULA: [C15H23N6O5S]+ CH$EXACT_MASS: 399.14506 CH$SMILES: OC(=O)[C@@H](N)CC[S+1](C)C[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 CH$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)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 CH$LINK: CAS 29908-03-0 CH$LINK: CHEBI 15414 CH$LINK: KEGG C00019 CH$LINK: PUBCHEM 3321 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-O CH$LINK: COMPTOX DTXSID20110014
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 399 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0udi-0090000000-93017671648813ece8a5 PK$ANNOTATION: m/z struct. num formula mass 298.1 1 1 C11H16N5O3S 298.09739 250.1 1 1 C10H12N5O3 250.09401 150.1 1 1 C5H12NO2S 150.05887 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 119.0 3.53 13 136.1 13.80 51 150.1 14.48 53 250.1 271.67 999 264.2 3.33 12 298.1 78.68 289 299.1 6.19 23 366.0 2.00 7 398.2 2.99 11 //

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