ACCESSION: MSBNK-Antwerp_Univ-METOX_P101101_EF88
RECORD_TITLE: DEOXYGUANOSINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$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 1016687
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$SPLASH: splash10-0udi-0900000000-2f96533110dcc6e40e96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0381 C3H5+ 1 41.0386 -11.08
  45.0339 C2H5O+ 1 45.0335 9.98
  55.029 C2H3N2+ 1 55.0291 -2.06
  57.0323 CH3N3+ 2 57.0321 1.94
  59.0502 C3H7O+ 1 59.0491 18.32
  61.0259 H3N3O+ 1 61.0271 -19.31
  65.0134 C3HN2+ 1 65.0134 -0.29
  69.0324 C2H3N3+ 2 69.0321 3.98
  71.05 C4H7O+ 1 71.0491 12.06
  73.0267 CH3N3O+ 2 73.0271 -4.29
  80.0215 H4N2O3+ 1 80.0216 -1.61
  81.0327 C3H3N3+ 2 81.0321 6.61
  82.0387 C3H4N3+ 2 82.04 -15.89
  89.0578 C2H7N3O+ 2 89.0584 -6.85
  93.0058 CH3NO4+ 1 93.0057 1.11
  99.0412 H7N2O4+ 2 99.04 11.99
  107.0346 C4H3N4+ 4 107.0352 -5.89
  109.0486 CH7N3O3+ 3 109.0482 3.57
  110.0322 CH6N2O4+ 2 110.0322 0.11
  117.0512 C3H7N3O2+ 1 117.0533 -17.72
  121.0673 C8H9O+ 1 121.0648 20.71
  135.0266 C2H5N3O4+ 1 135.0275 -6.44
  152.0535 C2H8N4O4+ 2 152.054 -3.4
  153.0593 C2H9N4O4+ 1 153.0618 -16.62
  153.9959 C9NO2+ 2 153.9924 22.83
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.0381 255.1 2
  45.0339 1915.2 18
  55.029 650.7 6
  57.0323 695.4 6
  59.0502 265.2 2
  61.0259 151.1 1
  65.0134 244.2 2
  69.0324 557.6 5
  71.05 1159 11
  73.0267 2205.6 21
  80.0215 298.5 2
  81.0327 674.2 6
  82.0387 391.6 3
  89.0578 139.4 1
  93.0058 172.2 1
  99.0412 2233.6 21
  107.0346 175.8 1
  109.0486 626 6
  110.0322 5552.3 53
  117.0512 2262 21
  121.0673 139.1 1
  135.0266 16733.4 161
  152.0535 103486.2 999
  153.0593 326.5 3
  153.9959 150.5 1
//