ACCESSION: MSBNK-Antwerp_Univ-METOX_P102201_EF88
RECORD_TITLE: METHYLTHIOADENOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1022

CH$NAME: METHYLTHIOADENOSINE
CH$NAME: 5`-Deoxy-5`-methylthioadenosine
CH$NAME: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₅O₃S
CH$EXACT_MASS: 297.08956
CH$SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
CH$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 CID:439176
CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N
CH$LINK: CHEMSPIDER 388321
CH$LINK: COMPTOX DTXSID20179308

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 298.0958
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2801793
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-000i-1900000000-c32750deb08a5452a70e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 0.72
  46.996 CH3S+ 1 46.995 20.56
  49.0109 CH5S+ 1 49.0106 5.15
  55.0171 CHN3+ 2 55.0165 10.18
  57.0336 C3H5O+ 1 57.0335 2.58
  61.0102 C2H5S+ 1 61.0106 -7.82
  65.0144 C3HN2+ 1 65.0134 14.28
  69.0329 C4H5O+ 2 69.0335 -8.78
  71.0103 CHN3O+ 1 71.0114 -15.04
  75.0252 C3H7S+ 1 75.0263 -14.12
  87.0326 C3H5NO2+ 1 87.0315 12.61
  92.0229 CH4N2O3+ 2 92.0216 14
  94.0385 CH6N2O3+ 2 94.0373 13.18
  97.0267 C3H3N3O+ 2 97.0271 -3.75
  103.0179 C7H3O+ 3 103.0178 0.34
  107.0128 C6H3O2+ 3 107.0128 0.53
  115.0346 C4H7N2S+ 1 115.0324 19.05
  119.0325 C2H5N3O3+ 2 119.0325 -0.65
  136.0593 C2H8N4O3+ 2 136.0591 1.39
  145.0287 C9H5O2+ 4 145.0284 2.27
  163.0389 C9H7O3+ 4 163.039 -0.39
  238.0713 C9H12N5OS+ 2 238.0757 -18.52
  298.0932 C11H16N5O3S+ 1 298.0968 -12.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.0386 505.2 1
  46.996 393.9 1
  49.0109 771.7 2
  55.0171 859.4 2
  57.0336 776.8 2
  61.0102 33276.3 114
  65.0144 316 1
  69.0329 1785 6
  71.0103 500.9 1
  75.0252 14123 48
  87.0326 463.7 1
  92.0229 1003.9 3
  94.0385 1426.2 4
  97.0267 10979.4 37
  103.0179 3352 11
  107.0128 631.3 2
  115.0346 693.5 2
  119.0325 5098.2 17
  136.0593 289394.2 999
  145.0287 6328.9 21
  163.0389 2722.7 9
  238.0713 302.4 1
  298.0932 2754.7 9
//