ACCESSION: MSBNK-Antwerp_Univ-METOX_P101102_FB57
RECORD_TITLE: DEOXYGUANOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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 1011

CH$NAME: DEOXYGUANOSINE
CH$NAME: CID 187790
CH$NAME: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.0968
CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
CH$LINK: CAS 961-07-9
CH$LINK: CHEBI 17172
CH$LINK: KEGG C00330
CH$LINK: PUBCHEM CID:187790
CH$LINK: INCHIKEY YKBGVTZYEHREMT-KVQBGUIXSA-N
CH$LINK: CHEMSPIDER 163230

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 152.0564
MS$FOCUSED_ION: PRECURSOR_M/Z 268.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 697080
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$SPLASH: splash10-000i-1900000000-09efb40e89ceb581b29e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0394 C3H5+ 1 41.0386 20.37
  53.0247 C3H3N+ 1 53.026 -23.88
  53.0936 H11N3+ 1 53.0947 -20.82
  55.0298 C2H3N2+ 1 55.0291 13.73
  57.0331 C3H5O+ 2 57.0335 -7.57
  65.0124 C3HN2+ 1 65.0134 -15.8
  68.0136 C3H2NO+ 1 68.0131 6.79
  69.0332 C4H5O+ 2 69.0335 -4.44
  71.0501 C4H7O+ 1 71.0491 13.6
  73.0288 C3H5O2+ 2 73.0284 5.98
  75.0554 C2H7N2O+ 2 75.0553 0.98
  80.0253 C5H4O+ 2 80.0257 -5.19
  81.0311 C3H3N3+ 2 81.0321 -12.39
  82.041 C5H6O+ 2 82.0413 -3.34
  93.0084 C4HN2O+ 1 93.0083 1.1
  94.0605 CH8N3O2+ 2 94.0611 -6.81
  99.0381 H7N2O4+ 1 99.04 -19.5
  101.0117 C3H3NO3+ 3 101.0107 9.36
  107.0359 C4H3N4+ 3 107.0352 6.2
  108.0165 CH4N2O4+ 2 108.0166 -0.19
  109.0509 C4H5N4+ 4 109.0509 -0.05
  110.0359 C6H6O2+ 2 110.0362 -2.81
  117.0538 C3H7N3O2+ 2 117.0533 4.29
  133.0492 C5H9O4+ 4 133.0495 -2.28
  135.0306 C5H3N4O+ 3 135.0301 3.23
  136.0334 C2H6N3O4+ 1 136.0353 -13.68
  136.1118 C9H14N+ 1 136.1121 -1.86
  139.1105 C7H13N3+ 1 139.1104 0.41
  152.0572 C5H6N5O+ 3 152.0567 3.26
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.0394 1825.2 45
  53.0247 593 14
  53.0936 41.8 1
  55.0298 3378 83
  57.0331 49.3 1
  65.0124 80.2 1
  68.0136 449.3 11
  69.0332 493 12
  71.0501 537.8 13
  73.0288 1236.1 30
  75.0554 48.6 1
  80.0253 1387.1 34
  81.0311 443.5 11
  82.041 1881.5 46
  93.0084 618.8 15
  94.0605 85.4 2
  99.0381 49 1
  101.0117 56 1
  107.0359 1444.3 35
  108.0165 74 1
  109.0509 887.3 22
  110.0359 17388.4 431
  117.0538 107.1 2
  133.0492 49.9 1
  135.0306 40220.4 999
  136.0334 258.2 6
  136.1118 89.9 2
  139.1105 42 1
  152.0572 14857.9 369
//