ACCESSION: MSBNK-Keio_Univ-KO002724
RECORD_TITLE: 5-Methylthioadenosine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-000i-1900000000-6ec86a11bf8ad7331bd2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  41.100 29703.0 1
  42.800 39604.0 1
  45.100 44554.5 1
  49.000 198020.0 1
  53.000 29703.0 1
  54.900 331683.5 1
  57.000 490099.5 2
  61.000 22336656.0 80
  65.300 49505.0 1
  69.100 2386141.0 9
  70.900 485149.0 2
  71.800 103960.5 1
  75.100 16212887.5 58
  76.800 49505.0 1
  83.100 54455.5 1
  84.900 163366.5 1
  86.800 400990.5 1
  88.900 158416.0 1
  90.800 183168.5 1
  94.200 836634.5 3
  95.300 24752.5 1
  97.200 5960402.0 21
  99.000 89109.0 1
  101.200 39604.0 1
  103.200 1915843.5 7
  104.300 44554.5 1
  104.900 19802.0 1
  107.000 143564.5 1
  109.200 193069.5 1
  110.500 24752.5 1
  111.400 79208.0 1
  115.300 257426.0 1
  116.800 89109.0 1
  118.200 44554.5 1
  119.200 3569310.5 13
  127.000 158416.0 1
  128.100 44554.5 1
  134.300 44554.5 1
  136.100 279336913.0 999
  136.900 366337.0 1
  145.100 514852.0 2
  146.300 128713.0 1
  149.100 64356.5 1
  150.200 103960.5 1
  152.600 19802.0 1
  163.100 64356.5 1
  178.400 89109.0 1
  182.200 143564.5 1
  204.200 19802.0 1
//