ACCESSION: MSBNK-Keio_Univ-KO008945
RECORD_TITLE: 5-Methylthioadenosine; LC-ESI-IT; MS2; m/z: 298; [M+H]+
DATE: 2011.05.10 (Created 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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 298
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-b9006ef8eecdaefc89a6
PK$ANNOTATION: m/z struct. num formula mass
  97.1 0 1 C5H5O2 97.02895
  136.1 1 1 C5H6N5 136.06232
  145.0 0 1 C6H9O2S 145.03233
  163.0 1 1 C6H11O3S 163.04289
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  88.2 477.66 1
  92.1 488.91 1
  94.1 3697.26 1
  97.1 140517.06 37
  97.7 153.06 1
  98.5 647.64 1
  101.0 183.81 1
  103.0 4573.33 1
  107.0 497.77 1
  115.0 937.21 1
  117.0 1262.67 1
  119.0 21213.39 6
  127.1 140.49 1
  136.1 3829482.97 999
  137.0 10058.58 3
  137.9 190.99 1
  140.4 712.06 1
  145.0 130808.77 34
  150.0 2826.56 1
  154.2 437.87 1
  162.1 1066.74 1
  163.0 263406.78 69
  163.9 369.96 1
  178.0 659.71 1
  182.1 3648.37 1
  186.0 852.95 1
  187.1 178.03 1
  204.1 438.66 1
  208.1 217.68 1
  220.9 13958.51 4
  221.8 16130.12 4
  222.4 1212.45 1
  223.0 2356.60 1
  224.4 1977.02 1
  226.2 1784.04 1
  226.8 125.28 1
  228.4 299.43 1
  229.1 766.73 1
  231.3 2261.58 1
  232.1 947.23 1
  236.8 884.60 1
  238.0 1861.24 1
  250.0 1106.40 1
  263.3 119.30 1
  280.1 3090.55 1
  298.2 5813.86 2
  313.0 453.50 1
  313.9 1483.45 1
  317.5 784.85 1
//