ACCESSION: MSBNK-Antwerp_Univ-METOX_P102101_F638
RECORD_TITLE: GUANOSINEMONOPHOSPHATE; 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 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
CH$LINK: COMPTOX
DTXSID9044295
AC$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 40-1000
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 364.0653
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68790
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-0900000000-0ec0024933a740e6ed04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0488 CH6N2O+ 1 62.0475 20.96
97.0307 CH8NO2P+ 2 97.0287 20.09
97.099 C2H13N2O2+ 2 97.0972 19.39
105.0871 H13N2O4+ 2 105.087 1.05
109.0459 CH7N3O3+ 1 109.0482 -21.36
110.0292 C6H7P+ 1 110.028 10.63
111.0618 CH9N3O3+ 1 111.0638 -18.68
135.029 H10NO5P+ 7 135.0291 -0.66
135.125 C4H15N4O+ 1 135.124 7.33
151.0079 CH3N4O5+ 5 151.0098 -12.51
152.056 H13N2O5P+ 8 152.0557 2.18
153.1163 C9H15NO+ 2 153.1148 9.9
153.9847 C9HNP+ 4 153.9841 3.84
154.0565 CH8N5O4+ 6 154.0571 -3.88
166.1055 C4H14N4O3+ 2 166.106 -3.25
184.0501 C10H6N3O+ 7 184.0505 -2.36
204.9471 C3N3O6P+ 1 204.9519 -23.68
221.0199 C5H8N3O5P+ 10 221.0196 1.28
250.0383 C10H9N3O3P+ 7 250.0376 2.95
250.9337 C9O7P+ 1 250.9376 -15.45
282.944 C8N2O8P+ 2 282.9387 18.94
287.0941 C10H15N4O6+ 1 287.0986 -15.54
294.9782 C10H4N2O7P+ 3 294.9751 10.66
364.06 C10H15N5O8P+ 1 364.0653 -14.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
62.0488 25.5 3
97.0307 228.1 29
97.099 18.3 2
105.0871 8.3 1
109.0459 11 1
110.0292 41.2 5
111.0618 14.1 1
135.029 252.2 33
135.125 23 3
151.0079 58.1 7
152.056 7622.1 999
153.1163 19 2
153.9847 41.4 5
154.0565 37.1 4
166.1055 20.3 2
184.0501 112.3 14
204.9471 9.1 1
221.0199 9 1
250.0383 17 2
250.9337 28.6 3
282.944 15.2 1
287.0941 12.1 1
294.9782 17.1 2
364.06 278.4 36
//
