ACCESSION: MSBNK-Keio_Univ-KO002721
RECORD_TITLE: 5-Methylthioadenosine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D067

CH$NAME: 5'-Deoxy-5'-Methylthioadenosine
CH$NAME: 5'-Deoxy-5'-(methylthio)adenosine
CH$NAME: MTA
CH$NAME: 5-Methylthioadenosine
CH$NAME: Thiomethyladenosine
CH$NAME: S-Methyl-5'-thioadenosine
CH$NAME: Methylthioadenosine
CH$NAME: 5'-Methylthioadenosine
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$LINK: NIKKAJI J22.737D
CH$LINK: PUBCHEM SID:3470
CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N
CH$LINK: COMPTOX DTXSID20179308

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 298
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0090000000-72139812c5b2ede077ed
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  67.900 376238.0 1
  82.000 1292080.5 2
  86.300 138614.0 1
  97.200 74257.5 1
  99.900 653466.0 1
  103.800 103960.5 1
  114.400 19802.0 1
  117.800 257426.0 1
  121.000 74257.5 1
  127.900 24752.5 1
  136.100 44440638.5 76
  145.100 524753.0 1
  146.000 663367.0 1
  147.400 39604.0 1
  148.900 14851.5 1
  151.400 44554.5 1
  152.400 99010.0 1
  158.000 24752.5 1
  161.800 24752.5 1
  163.200 4059410.0 7
  166.400 19802.0 1
  168.500 103960.5 1
  178.000 44554.5 1
  180.100 272277.5 1
  181.400 79208.0 1
  190.500 64356.5 1
  202.300 103960.5 1
  206.100 163366.5 1
  207.500 277228.0 1
  209.400 64356.5 1
  212.300 44554.5 1
  215.900 39604.0 1
  217.500 178218.0 1
  217.800 19802.0 1
  220.800 29703.0 1
  222.600 9901.0 1
  234.400 529703.5 1
  237.800 64356.5 1
  238.300 128713.0 1
  239.600 153465.5 1
  243.900 34653.5 1
  245.100 44554.5 1
  249.200 69307.0 1
  253.300 24752.5 1
  254.100 34653.5 1
  262.100 34653.5 1
  266.200 163366.5 1
  281.600 905941.5 2
  298.500 585540189.5 999
  316.300 59406.0 1
  514.600 24752.5 1
//