ACCESSION: MSBNK-Antwerp_Univ-METOX_P102101_FB57
RECORD_TITLE: GUANOSINEMONOPHOSPHATE; 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 1021

CH$NAME: GUANOSINEMONOPHOSPHATE
CH$NAME: CID 6804
CH$NAME: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₄N₅O₈P
CH$EXACT_MASS: 363.0580
CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1
CH$IUPAC: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS 85-32-5
CH$LINK: CHEBI 17345
CH$LINK: KEGG C00144
CH$LINK: PUBCHEM CID:6804
CH$LINK: INCHIKEY RQFCJASXJCIDSX-UUOKFMHZSA-N
CH$LINK: CHEMSPIDER 6545

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.355 min
AC$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 364.0653
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50305
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$SPLASH: splash10-0udr-1900000000-795e2ec6b6661536860e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0289 C2H3N2+ 1 55.0291 -3.45
  72.9926 C2HO3+ 1 72.992 7.98
  79.0845 H9N5+ 1 79.0852 -9.25
  80.0218 H4N2O3+ 1 80.0216 1.42
  80.0751 C3H13P+ 1 80.0749 1.98
  85.025 C2H3N3O+ 1 85.0271 -24.01
  85.0868 C2H13O3+ 2 85.0859 9.79
  93.0037 CH3NO4+ 1 93.0057 -20.57
  97.0258 C3H3N3O+ 2 97.0271 -13.43
  102.0297 C2H4N3O2+ 3 102.0298 -1.44
  105.0302 C2H5N2O3+ 5 105.0295 7.01
  109.051 C4H5N4+ 5 109.0509 0.78
  110.0323 CH6N2O4+ 2 110.0322 0.81
  111.0807 C3H14NOP+ 4 111.0808 -0.37
  111.9698 C4HO2P+ 1 111.9709 -9.95
  129.0115 C5H6O2P+ 4 129.01 11.32
  135.0271 C2H5N3O4+ 5 135.0275 -2.53
  136.0298 C7H7NP+ 4 136.0311 -9.58
  136.1027 C4H15N3P+ 2 136.0998 21.59
  152.0539 C2H8N4O4+ 5 152.054 -0.68
  153.1222 C3H15N5O2+ 1 153.122 0.81
  157.1247 C7H15N3O+ 1 157.121 23.53
  162.0574 C10H11P+ 7 162.0593 -11.89
  168.9827 C8N3P+ 5 168.9824 1.49
  174.0062 C4H5N3O3P+ 9 174.0063 -0.62
  191.9642 C3N2O8+ 4 191.9649 -3.69
  201.0926 C7H14N4OP+ 2 201.09 12.81
  206.9945 C6H2N5O2P+ 7 206.9941 1.95
  213.0299 C7H8N3O3P+ 9 213.0298 0.69
  259.9704 C6H3N3O7P+ 4 259.9703 0.16
  314.068 C10H13N5O5P+ 3 314.0649 9.87
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0289 340.4 132
  72.9926 14.3 5
  79.0845 13.5 5
  80.0218 93.8 36
  80.0751 8.4 3
  85.025 104.7 40
  85.0868 7.2 2
  93.0037 37 14
  97.0258 184.9 71
  102.0297 6.4 2
  105.0302 32.2 12
  109.051 45.1 17
  110.0323 352.2 136
  111.0807 7.6 2
  111.9698 30.9 12
  129.0115 31.3 12
  135.0271 1918.1 745
  136.0298 43.3 16
  136.1027 13.1 5
  152.0539 2569.9 999
  153.1222 11 4
  157.1247 6 2
  162.0574 11 4
  168.9827 19.5 7
  174.0062 3.1 1
  191.9642 9.1 3
  201.0926 8 3
  206.9945 16.5 6
  213.0299 14 5
  259.9704 9.3 3
  314.068 26.3 10
//