ACCESSION: MSBNK-Antwerp_Univ-METOX_P102101_EF88
RECORD_TITLE: GUANOSINEMONOPHOSPHATE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.356 min
AC$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 60160
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$SPLASH: splash10-0udi-0900000000-5599ab66e741f54d4f0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.9785 CO4+ 1 75.9791 -8.63
  80.0216 H4N2O3+ 1 80.0216 -0.67
  80.0827 C3H12O2+ 2 80.0832 -6.13
  92.9974 CH4NO2P+ 2 92.9974 -0.35
  97.027 C3H3N3O+ 3 97.0271 -0.73
  109.0409 C3H10O2P+ 4 109.0413 -3.69
  110.0292 C6H7P+ 1 110.028 10.72
  112.0957 CH12N4O2+ 2 112.0955 1.89
  114.0744 H10N4O3+ 2 114.0747 -3.05
  121.0973 C4H13N2O2+ 3 121.0972 1.27
  135.027 C2H5N3O4+ 4 135.0275 -3.48
  147.0425 C7H5N3O+ 7 147.0427 -1.37
  152.0538 C2H8N4O4+ 5 152.054 -1.28
  154.001 C5H2N2O4+ 7 154.0009 0.83
  155.9851 C5H3NO3P+ 6 155.9845 4.13
  164.1212 C9H14N3+ 1 164.1182 18.2
  177.0206 C8H6N2OP+ 8 177.0212 -3.68
  205.982 H5N3O8P+ 8 205.9809 5.25
  322.982 C10H4N4O7P+ 1 322.9812 2.34
  337.9508 C9HN5O8P+ 1 337.9557 -14.65
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  75.9785 20 3
  80.0216 100.8 17
  80.0827 9.2 1
  92.9974 22.2 3
  97.027 515.3 90
  109.0409 80 14
  110.0292 45 7
  112.0957 24 4
  114.0744 20.2 3
  121.0973 13.1 2
  135.027 525.8 92
  147.0425 25.5 4
  152.0538 5696.1 999
  154.001 6 1
  155.9851 16 2
  164.1212 7 1
  177.0206 22 3
  205.982 7.3 1
  322.982 20.3 3
  337.9508 22.6 3
//