ACCESSION: MSBNK-Antwerp_Univ-METOX_P101202_FB57
RECORD_TITLE: DEOXYGUANOSINEMONOPHOSPHATE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.284 min
AC$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 49946
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$SPLASH: splash10-0udr-2900000000-569c3d69a0a814f2ef01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.1114 CH15O+ 1 43.1117 -6.82
  55.0313 H8OP+ 1 55.0307 10.17
  80.0229 H4N2O3+ 2 80.0216 15.21
  81.0339 CH8NOP+ 3 81.0338 1.8
  103.099 C5H13NO+ 3 103.0992 -1.44
  107.0317 CH5N3O3+ 2 107.0325 -7.76
  109.046 CH7N3O3+ 1 109.0482 -20.53
  110.0342 C4H4N3O+ 5 110.0349 -6.08
  118.0152 C4N5+ 5 118.0148 3.35
  121.0478 C2H7N3O3+ 3 121.0482 -3.17
  134.0476 C7H6N2O+ 6 134.0475 1.13
  135.0299 C5H3N4O+ 7 135.0301 -1.59
  152.0569 C5H6N5O+ 7 152.0567 1.48
  157.975 C3HN3O3P+ 4 157.975 -0.19
  161.0044 C8H4NOP+ 5 161.0025 11.51
  161.0568 C3H14O5P+ 9 161.0573 -3.64
  192.9572 C7NO4P+ 2 192.9559 6.47
  200.9873 C4HN4O6+ 6 200.9891 -8.97
  205.1108 C10H13N4O+ 2 205.1084 11.87
  247.0691 C9H13NO7+ 5 247.0687 1.8
  255.0365 C4H10N5O6P+ 5 255.0363 0.79
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  43.1114 4.2 2
  55.0313 149.8 71
  80.0229 187.8 90
  81.0339 889.3 427
  103.099 38.1 18
  107.0317 25.2 12
  109.046 37.1 17
  110.0342 481.3 231
  118.0152 4.4 2
  121.0478 2.1 1
  134.0476 163.5 78
  135.0299 1686.5 810
  152.0569 2078.9 999
  157.975 11.2 5
  161.0044 36.1 17
  161.0568 12.8 6
  192.9572 15.1 7
  200.9873 55.5 26
  205.1108 33.2 15
  247.0691 7.2 3
  255.0365 20 9
//