MassBank Record: KO008827

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S-Adenosylmethionine; LC-ESI-IT; MS2; m/z: 399; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO008827
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-IT; MS2; m/z: 399; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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 150.1 1 1 C5H12NO2S 150.05887 250.1 1 1 C10H12N5O3 250.09401 298.1 1 1 C11H16N5O3S 298.09739 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 //