ACCESSION: MSBNK-Antwerp_Univ-METOX_P101201_EF88
RECORD_TITLE: DEOXYGUANOSINEMONOPHOSPHATE; 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 1012

CH$NAME: DEOXYGUANOSINEMONOPHOSPHATE
CH$NAME: CID 65059
CH$NAME: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₄N₅O₇P
CH$EXACT_MASS: 347.0631
CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1
CH$IUPAC: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
CH$LINK: CAS 902-04-5
CH$LINK: CHEBI 16192
CH$LINK: KEGG C00362
CH$LINK: PUBCHEM CID:65059
CH$LINK: INCHIKEY LTFMZDNNPPEQNG-KVQBGUIXSA-N
CH$LINK: CHEMSPIDER 58570

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-965
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min
AC$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 348.0704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 80363
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$SPLASH: splash10-0udi-1900000000-cc21de0215e8d8e530d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0332 C5H5O+ 3 81.0335 -4.12
  82.0419 CH9NOP+ 3 82.0416 3.17
  109.0431 C3H10O2P+ 1 109.0413 16.83
  110.0311 CH6N2O4+ 1 110.0322 -10.37
  117.012 C4H6O2P+ 1 117.01 17.54
  135.0299 C5H3N4O+ 7 135.0301 -1.94
  137.0583 C6H7N3O+ 6 137.0584 -0.63
  140.0058 CH4N2O6+ 2 140.0064 -4.32
  152.0554 C4H10NO5+ 6 152.0553 0.02
  153.0671 C5H14O3P+ 6 153.0675 -2.67
  160.9836 C3HN2O6+ 5 160.9829 4.28
  184.0806 C3H12N4O5+ 6 184.0802 1.91
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0332 1508.7 187
  82.0419 83.1 10
  109.0431 108.1 13
  110.0311 368.1 45
  117.012 21 2
  135.0299 658.9 81
  137.0583 11.1 1
  140.0058 9.4 1
  152.0554 8031 999
  153.0671 110 13
  160.9836 49 6
  184.0806 10.2 1
//