MassBank Record: KO008946

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5-Methylthioadenosine; LC-ESI-IT; MS3; m/z: 298/163; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO008946
RECORD_TITLE: 5-Methylthioadenosine; LC-ESI-IT; MS3; m/z: 298/163; [M+H]+
DATE: 2011.12.05 (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 D067
COMMENT: [MS2] KO008945

CH$NAME: 5'-Deoxy-5'-Methylthioadenosine CH$NAME: 5'-Methylthioadenosine CH$NAME: 5-Methylthioadenosine CH$NAME: MTA CH$NAME: Methylthioadenosine CH$NAME: S-Methyl-5'-thioadenosine CH$NAME: Thiomethyladenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H15N5O3S CH$EXACT_MASS: 297.08956 CH$SMILES: CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2457-80-9 CH$LINK: CHEBI 17509 CH$LINK: KEGG C00170 CH$LINK: PUBCHEM 3470 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N CH$LINK: COMPTOX DTXSID20179308
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.45
MS$FOCUSED_ION: PRECURSOR_M/Z 298/163 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0002-4900000000-d8c0df43305b934d71dc PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 55.2 54.24 2 57.3 10.43 1 61.2 2648.62 73 62.2 35.86 1 69.2 477.41 13 70.2 12.14 1 71.1 80.44 2 75.1 632.47 18 76.1 33.34 1 78.0 4.00 1 83.0 15.33 1 85.0 36.19 1 87.1 170.20 5 91.1 52.43 1 96.2 10.05 1 97.1 15707.16 435 98.1 546.65 15 99.0 5.67 1 103.0 1320.84 37 104.0 21.05 1 104.8 11.24 1 107.0 107.38 3 108.0 39.43 1 114.0 6.76 1 115.0 377.21 10 116.0 17.52 1 117.0 41.38 1 117.8 10.52 1 121.0 17.48 1 127.1 44.33 1 127.9 5.95 1 136.0 46.19 1 144.1 51.38 1 145.0 36086.75 999 146.0 1974.15 55 149.1 3.57 1 163.0 620.22 17 164.0 583.93 16 214.2 35.24 1 //