ACCESSION: MSBNK-Keio_Univ-KO008946
RECORD_TITLE: 5-Methylthioadenosine; LC-ESI-IT; MS3; m/z: 298/163; [M+H]+
DATE: 2011.12.05 (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
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
//