ACCESSION: MSBNK-Antwerp_Univ-METOX_P101102_F638
RECORD_TITLE: DEOXYGUANOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.19
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
CH$LINK: COMPTOX DTXSID30883626

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995
AC$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$FOCUSED_ION: BASE_PEAK 152.0564
MS$FOCUSED_ION: PRECURSOR_M/Z 268.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1054515
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$SPLASH: splash10-0udi-0900000000-efc04fe740c9632d94a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0533 C3H7+ 1 43.0542 -22.16
  45.0332 C2H5O+ 2 45.0335 -6.92
  69.0335 C4H5O+ 2 69.0335 -0.02
  71.0498 C4H7O+ 1 71.0491 9.81
  73.0287 C3H5O2+ 2 73.0284 3.62
  80.0231 C3H2N3+ 2 80.0243 -15.68
  81.0346 C5H5O+ 1 81.0335 13.9
  99.0425 C3H5N3O+ 2 99.0427 -1.79
  110.0344 C4H4N3O+ 3 110.0349 -4.03
  117.0539 C3H7N3O2+ 2 117.0533 5.42
  135.0291 C5H3N4O+ 3 135.0301 -7.76
  152.0566 C5H6N5O+ 3 152.0567 -0.8
  153.0846 C2H11N5O3+ 2 153.0856 -7.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  43.0533 819.1 6
  45.0332 584.6 4
  69.0335 445.3 3
  71.0498 810.1 6
  73.0287 1002 7
  80.0231 139.2 1
  81.0346 373.3 2
  99.0425 1354.1 10
  110.0344 1993.6 15
  117.0539 3824.4 29
  135.0291 5768 44
  152.0566 129214.8 999
  153.0846 302.6 2
//