ACCESSION: MSBNK-Antwerp_Univ-METOX_P102201_FB57
RECORD_TITLE: METHYLTHIOADENOSINE; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-979
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.629 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 171936
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$SPLASH: splash10-000i-3900000000-c208c16a3414a0569725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0108 C2H5S+ 1 61.0106 2.44
  65.0123 C3HN2+ 2 65.0134 -17.81
  67.0266 H5NO3+ 1 67.0264 3.5
  69.0329 C4H5O+ 2 69.0335 -7.91
  71.0113 CHN3O+ 2 71.0114 -2.05
  73.013 HN4O+ 1 73.0145 -19.72
  75.0251 C3H7S+ 1 75.0263 -16.29
  76.0375 H4N4O+ 2 76.038 -5.76
  77.0102 CH3NO3+ 1 77.0107 -6.98
  92.0242 C4H2N3+ 2 92.0243 -1.61
  94.0404 C4H4N3+ 2 94.04 4.23
  97.0267 C3H3N3O+ 2 97.0271 -3.38
  97.0965 C2H13N2O2+ 2 97.0972 -6.58
  103.0226 C4H7OS+ 2 103.0212 13.37
  109.0461 CH7N3O3+ 1 109.0482 -19.42
  119.0343 C5H3N4+ 3 119.0352 -8.12
  122.0187 C7H6S+ 1 122.0185 1.83
  135.0308 C7H5NO2+ 3 135.0315 -4.7
  136.0597 C2H8N4O3+ 3 136.0591 4.62
  137.0664 C2H9N4O3+ 3 137.0669 -3.47
  217.9777 C9H2N2O3S+ 2 217.9781 -1.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.0108 2963.7 204
  65.0123 244.6 16
  67.0266 97 6
  69.0329 141.2 9
  71.0113 87.9 6
  73.013 63.1 4
  75.0251 1387.3 95
  76.0375 33.2 2
  77.0102 92.1 6
  92.0242 382 26
  94.0404 472.5 32
  97.0267 221.8 15
  97.0965 16 1
  103.0226 21.3 1
  109.0461 77.2 5
  119.0343 3004.6 207
  122.0187 23.1 1
  135.0308 25.1 1
  136.0597 14482.1 999
  137.0664 36.8 2
  217.9777 36 2
//