ACCESSION: MSBNK-Antwerp_Univ-METOX_P101201_F638
RECORD_TITLE: DEOXYGUANOSINEMONOPHOSPHATE; 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 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
CH$LINK: COMPTOX DTXSID20896947

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-968
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.287 min
AC$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 81537
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$SPLASH: splash10-0udi-1900000000-74e0474c6e54291cbe17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.9939 H4O2P+ 1 66.9943 -7.24
  81.0327 C3H3N3+ 3 81.0321 7.13
  86.962 C2O2P+ 1 86.963 -12.31
  93.0071 C4HN2O+ 3 93.0083 -13.37
  102.0911 C5H12NO+ 4 102.0913 -2.28
  109.0462 CH7N3O3+ 1 109.0482 -18.57
  110.0289 C6H7P+ 1 110.028 7.92
  121.0396 C6H5N2O+ 5 121.0396 -0.45
  135.0269 C2H5N3O4+ 4 135.0275 -3.89
  152.0542 C2H8N4O4+ 4 152.054 0.98
  153.0702 C8H12NP+ 3 153.0702 0.26
  154.0408 C5H7N4P+ 6 154.0403 3.16
  194.0266 C3H6N4O6+ 7 194.0282 -8.01
  232.0852 C8H15N3O3P+ 6 232.0846 2.9
  259.0406 C8H9N3O7+ 5 259.0435 -11.13
  348.0741 C10H15N5O7P+ 1 348.0704 10.81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  66.9939 24 2
  81.0327 1185.1 145
  86.962 10.1 1
  93.0071 74.3 9
  102.0911 18.8 2
  109.0462 208.3 25
  110.0289 92 11
  121.0396 47.1 5
  135.0269 362.3 44
  152.0542 8154.3 999
  153.0702 30 3
  154.0408 16 1
  194.0266 16.4 2
  232.0852 59.1 7
  259.0406 8.4 1
  348.0741 72.8 8
//