ACCESSION: MSBNK-Antwerp_Univ-METOX_P101901_F638
RECORD_TITLE: GUANOSINEDIPHOSPHATEMANNOSE; 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 1019
CH$NAME: GUANOSINEDIPHOSPHATEMANNOSE
CH$NAME: CID 18396
CH$NAME: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C16H25N5O16P2
CH$EXACT_MASS: 605.0772
CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
CH$IUPAC: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
CH$LINK: CAS
3123-67-9
CH$LINK: CHEBI
15820
CH$LINK: KEGG
C00096
CH$LINK: PUBCHEM
CID:18396
CH$LINK: INCHIKEY
MVMSCBBUIHUTGJ-GDJBGNAASA-N
CH$LINK: CHEMSPIDER
17372
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-970
AC$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$FOCUSED_ION: PRECURSOR_M/Z 606.0844
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24302
MS$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$SPLASH: splash10-0udl-0900500000-77f5344590c48367835d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0125 CH8NP2+ 2 96.0126 -1.43
102.9761 C2H3NP2+ 1 102.9735 24.86
110.0286 C2H10NP2+ 2 110.0283 3.04
121.9571 CH2NO2P2+ 1 121.9555 12.81
123.0911 C7H11N2+ 6 123.0917 -4.97
136.9431 CHNO3P2+ 1 136.9426 3.34
144.9972 C5H7OP2+ 6 144.9967 3.44
146.1807 C4H25N3P+ 3 146.1781 18.39
150.9861 C7H5P2+ 4 150.9861 0.04
152.0523 CH12O8+ 8 152.0527 -2.37
153.1385 C9H17N2+ 8 153.1386 -0.82
199.0245 H13N2O6P2+ 15 199.0243 1
207.0906 C5H21O4P2+ 18 207.091 -1.69
215.0939 C13H13NO2+ 19 215.0941 -1.06
238.1337 C15H16N3+ 19 238.1339 -0.54
245.9106 C6O7P2+ 2 245.9114 -3.18
273.0782 C14H14N2O2P+ 31 273.0787 -1.89
273.9425 C2N3O13+ 18 273.9426 -0.27
280.2119 C14H26N5O+ 1 280.2132 -4.56
293.8817 C2O13P2+ 1 293.8809 2.99
300.9627 C10N5O5P+ 29 300.9632 -1.57
302.0515 C3H18N3O9P2+ 33 302.0513 0.72
338.0103 C14H12O6P2+ 35 338.0104 -0.04
351.1883 C16H25N5O4+ 2 351.1901 -5.2
364.0718 C9H18NO14+ 37 364.0722 -1.03
395.8665 C3N3O16P2+ 1 395.8748 -21.15
440.0668 C14H18NO15+ 26 440.0671 -0.73
444.0266 C13H10N5O13+ 28 444.027 -0.8
445.9536 C11H6N5O11P2+ 22 445.9534 0.66
512.9977 C16H9N4O16+ 9 513.0008 -6.11
585.0261 C16H19N4O16P2+ 2 585.0266 -0.84
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
96.0125 14 11
102.9761 17.4 14
110.0286 113.1 95
121.9571 9 7
123.0911 39.6 33
136.9431 7.1 5
144.9972 8 6
146.1807 5.3 4
150.9861 35 29
152.0523 1188.1 999
153.1385 17.6 14
199.0245 8 6
207.0906 16 13
215.0939 20.1 16
238.1337 5.5 4
245.9106 8.1 6
273.0782 2.1 1
273.9425 15.2 12
280.2119 10 8
293.8817 6 5
300.9627 13.2 11
302.0515 17.5 14
338.0103 10.7 8
351.1883 10.5 8
364.0718 26.2 21
395.8665 2.1 1
440.0668 18.2 15
444.0266 925.8 778
445.9536 4.2 3
512.9977 3.2 2
585.0261 9.2 7
//
