ACCESSION: MSBNK-Antwerp_Univ-METOX_P100501_EF88
RECORD_TITLE: ADENOSINEDIPHOSPHATERIBOSE; 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 1005
CH$NAME: ADENOSINEDIPHOSPHATERIBOSE
CH$NAME: Adenosine diphosphate ribose
CH$NAME: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C15H23N5O14P2
CH$EXACT_MASS: 559.0717
CH$SMILES: NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1
CH$IUPAC: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)
CH$LINK: CAS
21236-52-2
CH$LINK: PUBCHEM
CID:192
CH$LINK: INCHIKEY
SRNWOUGRCWSEMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
187
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-994
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.286 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 560.079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 70375
MS$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$SPLASH: splash10-000i-0902000000-6b3627796483c44d8407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0474 CH5N3+ 1 59.0478 -7.31
65.0167 CH6OP+ 1 65.0151 24.53
69.0339 H8NOP+ 2 69.0338 2
73.0533 C3H7NO+ 1 73.0522 15.3
87.1458 H17N5+ 1 87.1478 -22.92
94.0381 CH6N2O3+ 3 94.0373 8.87
97.0255 H5N2O4+ 2 97.0244 11.42
105.0431 C3H7NO3+ 4 105.042 10.09
105.0774 C2H9N4O+ 4 105.0771 2.56
115.0734 C4H9N3O+ 5 115.074 -5.76
119.0373 C3H8N2OP+ 5 119.0369 3.64
136.0599 C4H10NO4+ 7 136.0604 -3.8
137.0639 C5H15P2+ 3 137.0644 -2.96
137.122 C3H23OP2+ 5 137.1219 1.19
137.9588 CHNO5P+ 2 137.9587 0.51
138.1184 C2H22NOP2+ 6 138.1171 9.15
138.1993 C6H24N3+ 1 138.1965 20.14
173.0014 C3H5N5P2+ 11 173.0015 -0.66
175.9454 C7NOP2+ 3 175.945 2.48
179.986 C3H6N2O3P2+ 13 179.9848 6.46
180.1617 C11H20N2+ 5 180.1621 -2.36
190.0619 CH14N5O2P2+ 13 190.0617 0.99
190.1314 C4H21N3O3P+ 14 190.1315 -0.31
202.9212 CO10P+ 2 202.9224 -5.94
232.0786 C6H16O9+ 21 232.0789 -1.37
250.0889 C6H18O10+ 24 250.0894 -2.04
251.0791 C8H16N2O5P+ 26 251.0791 0.01
269.0842 C11H17N3OP2+ 27 269.0841 0.34
285.1528 C9H23N3O7+ 8 285.1531 -0.98
306.0922 C5H23O12P+ 30 306.0922 -0.04
327.8809 N3O14P2+ 2 327.885 -12.56
327.9428 C13H2N2O5P2+ 20 327.9433 -1.79
345.8684 C5O14P2+ 1 345.8758 -21.2
348.0648 C8H16N2O13+ 31 348.0647 0.27
349.0826 C11H19N4O5P2+ 29 349.0825 0.26
349.1303 C15H20N5O3P+ 12 349.1298 1.44
350.0523 C9H20O10P2+ 30 350.0526 -0.95
352.0487 C13H14N4O4P2+ 30 352.0485 0.55
428.0315 C13H10N5O12+ 20 428.032 -1.31
430.0053 C10H14N3O12P2+ 17 430.0047 1.32
461.9642 C15H6N5O9P2+ 10 461.9635 1.37
462.004 C13H11N4O13P+ 10 462.0055 -3.2
487.964 C13H8N5O12P2+ 4 487.9639 0.12
524.0377 C15H18N4O13P2+ 1 524.034 6.97
542.0574 C15H22N5O13P2+ 2 542.0684 -20.24
560.075 C15H24N5O14P2+ 1 560.079 -6.98
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
59.0474 39.8 7
65.0167 13.7 2
69.0339 10.2 2
73.0533 5 1
87.1458 19 3
94.0381 62.8 12
97.0255 433.6 86
105.0431 21.1 4
105.0774 7 1
115.0734 155.4 30
119.0373 40 7
136.0599 5014.9 999
137.0639 84.5 16
137.122 24.1 4
137.9588 22.2 4
138.1184 5.5 1
138.1993 34.8 6
173.0014 14.3 2
175.9454 31 6
179.986 8.4 1
180.1617 6.1 1
190.0619 50.1 9
190.1314 8 1
202.9212 13.3 2
232.0786 104 20
250.0889 282.2 56
251.0791 23.2 4
269.0842 17.5 3
285.1528 9 1
306.0922 10.2 2
327.8809 34 6
327.9428 10 1
345.8684 27.2 5
348.0648 1398.1 278
349.0826 21 4
349.1303 30.4 6
350.0523 8.2 1
352.0487 7.8 1
428.0315 499.2 99
430.0053 12.1 2
461.9642 11 2
462.004 5 1
487.964 27.4 5
524.0377 77.3 15
542.0574 52 10
560.075 101.3 20
//
