ACCESSION: MSBNK-Antwerp_Univ-METOX_P101901_FB57
RECORD_TITLE: GUANOSINEDIPHOSPHATEMANNOSE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.359 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 25173
MS$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$SPLASH: splash10-0udi-0900000000-25b1d5548a727772f96d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0387 C3H5+ 1 41.0386 3.71
65.1208 C3H15N+ 1 65.1199 13.5
65.1639 H21N2O+ 1 65.1648 -15.06
71.0691 CH11O3+ 1 71.0703 -16.74
71.1301 C2H17NO+ 2 71.1305 -5.74
87.0527 H9NO4+ 2 87.0526 0.67
110.0283 C2H10NP2+ 2 110.0283 0.24
110.1673 C2H25NOP+ 4 110.1668 4.5
130.9687 C3H3NOP2+ 4 130.9684 2.15
134.0464 C5H4N5+ 8 134.0461 1.92
135.0271 C2H5N3O4+ 4 135.0275 -2.97
142.9794 C7N2P+ 6 142.9794 0.54
143.0304 CH7N2O6+ 4 143.0299 3.45
152.0553 C4H10NO5+ 7 152.0553 -0.34
153.0623 C2H9N4O4+ 7 153.0618 2.77
157.0205 C6H9NP2+ 7 157.0205 0.39
162.9353 C3HO4P2+ 1 162.9345 5.3
179.9284 C2NO5P2+ 1 179.9246 21.11
179.9986 H6NO10+ 13 179.9986 -0.01
180.9507 CN3O6P+ 4 180.9519 -6.84
180.9889 C2H4N3O5P+ 10 180.9883 3.02
181.0775 C10H14OP+ 13 181.0777 -0.74
188.1596 C5H22N3O4+ 10 188.1605 -4.83
211.9695 C6N2O7+ 16 211.97 -2.29
217.0011 C2H9N3O5P2+ 19 217.0012 -0.29
219.0551 C14H7N2O+ 20 219.0553 -1.02
219.1213 C8H17N3O4+ 18 219.1214 -0.34
234.9163 HN2O9P2+ 3 234.9152 4.66
251.984 C13H3NO3P+ 25 251.9845 -1.99
252.0521 C5H18O7P2+ 27 252.0522 -0.36
262.0197 C4H11N2O9P+ 29 262.0197 -0.02
275.0099 C13H8O5P+ 31 275.0104 -1.68
283.0726 C13H16O5P+ 31 283.073 -1.53
324.9864 C7H9N3O8P2+ 38 324.9859 1.5
371.0109 C7H10N5O11P+ 35 371.0109 -0.04
379.1006 C16H17N3O8+ 34 379.101 -1.1
401.9201 C5HN5O15P+ 18 401.9201 -0.05
402.9989 C15H9N4O6P2+ 33 402.9992 -0.58
433.9107 C15H2NO11P2+ 15 433.9098 2.28
435.995 C14H14O12P2+ 29 435.9955 -1.09
448.9316 C14H3N4O10P2+ 21 448.9319 -0.57
453.0391 C6H21N3O16P2+ 25 453.0392 -0.19
502.9514 C13H7N5O13P2+ 11 502.951 0.69
507.9885 C10H14N4O16P2+ 11 507.9875 2.15
546.0851 C11H26N5O16P2+ 6 546.0844 1.31
551.8617 C16N3O16P2+ 1 551.8748 -23.73
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
41.0387 96.1 48
65.1208 12.4 6
65.1639 2 1
71.0691 133.4 66
71.1301 9.5 4
87.0527 12.6 6
110.0283 54.5 27
110.1673 18 9
130.9687 2.1 1
134.0464 90.4 45
135.0271 175.7 88
142.9794 20.6 10
143.0304 4 2
152.0553 1990.7 999
153.0623 74.6 37
157.0205 25.5 12
162.9353 2.2 1
179.9284 17.4 8
179.9986 4.1 2
180.9507 18.6 9
180.9889 5.1 2
181.0775 5 2
188.1596 7.4 3
211.9695 2 1
217.0011 12.6 6
219.0551 37.1 18
219.1213 3 1
234.9163 62.1 31
251.984 26.4 13
252.0521 8 4
262.0197 29.5 14
275.0099 3 1
283.0726 9.1 4
324.9864 6.2 3
371.0109 19.5 9
379.1006 6.2 3
401.9201 23.1 11
402.9989 5 2
433.9107 12.5 6
435.995 8.1 4
448.9316 45.1 22
453.0391 7 3
502.9514 5.1 2
507.9885 4 2
546.0851 23 11
551.8617 10.8 5
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