ACCESSION: MSBNK-Keio_Univ-KO002722
RECORD_TITLE: 5-Methylthioadenosine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-0910000000-0c3d173f36272e3271eb
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  50.000 173267.5 1
  61.100 1108912.0 2
  63.200 54455.5 1
  68.200 321782.5 1
  68.800 158416.0 1
  71.300 34653.5 1
  71.700 49505.0 1
  72.400 9901.0 1
  75.200 500000.5 1
  76.800 34653.5 1
  81.000 29703.0 1
  82.100 410891.5 1
  87.000 94059.5 1
  89.300 54455.5 1
  94.900 19802.0 1
  97.000 5391094.5 12
  100.100 29703.0 1
  102.900 1737625.5 4
  104.900 54455.5 1
  106.800 287129.0 1
  109.600 34653.5 1
  111.300 103960.5 1
  115.300 475248.0 1
  118.000 188119.0 1
  119.000 79208.0 1
  121.000 49505.0 1
  121.400 44554.5 1
  124.400 19802.0 1
  125.200 9901.0 1
  126.900 108911.0 1
  128.200 19802.0 1
  132.700 29703.0 1
  133.300 44554.5 1
  134.200 103960.5 1
  135.100 99010.0 1
  136.000 444906385.5 999
  137.100 49505.0 1
  145.100 12534666.0 28
  146.200 485149.0 1
  148.400 29703.0 1
  149.000 128713.0 1
  150.300 128713.0 1
  151.100 138614.0 1
  152.100 79208.0 1
  153.200 59406.0 1
  162.200 79208.0 1
  163.300 19678237.5 44
  164.400 19802.0 1
  168.300 44554.5 1
  170.500 14851.5 1
  176.200 19802.0 1
  177.400 49505.0 1
  178.100 123762.5 1
  180.200 99010.0 1
  181.400 69307.0 1
  181.900 158416.0 1
  190.100 39604.0 1
  193.000 24752.5 1
  199.400 94059.5 1
  202.100 49505.0 1
  206.200 133663.5 1
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  217.500 128713.0 1
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  281.300 69307.0 1
  298.500 57108968.0 128
//