ACCESSION: MSBNK-Antwerp_Univ-METOX_P102201_F638
RECORD_TITLE: METHYLTHIOADENOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 298.0973
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6207245
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$SPLASH: splash10-000i-1930000000-f652abdcb5699685bf38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.9957 CH3S+ 1 46.995 14.24
  49.0101 CH5S+ 1 49.0106 -11.18
  55.0174 C3H3O+ 2 55.0178 -7.22
  57.0325 CH3N3+ 2 57.0321 6.77
  61.0107 C2H5S+ 1 61.0106 1.43
  65.0135 C3HN2+ 1 65.0134 1.57
  69.0328 C4H5O+ 2 69.0335 -9.46
  71.0127 C3H3O2+ 2 71.0128 -0.66
  75.0262 C3H7S+ 1 75.0263 -1.38
  92.0222 CH4N2O3+ 2 92.0216 6.38
  97.0271 C3H3N3O+ 2 97.0271 0.82
  103.0204 C2H5N3S+ 3 103.0199 4.89
  107.0131 C6H3O2+ 3 107.0128 2.79
  115.0348 C4H7N2S+ 2 115.0324 20.34
  119.0328 C2H5N3O3+ 2 119.0325 2.06
  136.0599 C2H8N4O3+ 3 136.0591 6.08
  145.0302 C4H7N3OS+ 4 145.0304 -1.63
  163.0397 C9H7O3+ 4 163.039 4.17
  238.0716 C9H12N5OS+ 2 238.0757 -17.15
  298.094 C11H16N5O3S+ 1 298.0968 -9.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  46.9957 691.3 1
  49.0101 686.4 1
  55.0174 749.4 1
  57.0325 737.4 1
  61.0107 31481.1 62
  65.0135 574 1
  69.0328 2270.9 4
  71.0127 894.8 1
  75.0262 10766.3 21
  92.0222 599.5 1
  97.0271 16584.3 33
  103.0204 5788.3 11
  107.0131 509.2 1
  115.0348 699.7 1
  119.0328 3390.3 6
  136.0599 499517.7 999
  145.0302 28600.3 57
  163.0397 18807.5 37
  238.0716 781 1
  298.094 189163.5 378
//