ACCESSION: MSBNK-Antwerp_Univ-METOX_P100504_FB57
RECORD_TITLE: ADENOSINEDIPHOSPHATERIBOSE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min
AC$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 52326
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$SPLASH: splash10-000i-0900000000-1069f2b34ee148a0ff22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0298 CH8NO2P+ 2 97.0287 11.58
  110.0584 C4H6N4+ 6 110.0587 -2.28
  114.154 C5H23P+ 1 114.1532 6.88
  119.0348 C5H3N4+ 7 119.0352 -3.35
  120.0413 C4H8O4+ 5 120.0417 -3.6
  135.01 C10HN+ 7 135.0104 -2.75
  136.0643 C5H13O2P+ 5 136.0648 -3.2
  137.1262 C2H19NO5+ 5 137.1258 3.42
  138.1025 C7H12N3+ 8 138.1026 -0.61
  139.0076 C3H9O2P2+ 6 139.0072 2.88
  147.0413 C2H12O5P+ 9 147.0417 -2.71
  180.9606 C7H3O2P2+ 6 180.9603 2.02
  188.1176 C2H24NO4P2+ 14 188.1175 0.5
  202.0831 C9H14O5+ 16 202.0836 -2.43
  204.0747 C3H15N3O5P+ 16 204.0744 1.79
  204.1122 C6H21O5P+ 15 204.1121 0.5
  214.0783 C9H16N2P2+ 17 214.0783 0.01
  214.9282 C6HO5P2+ 2 214.9294 -5.39
  215.0615 C7H13N4P2+ 19 215.061 2.24
  226.0203 C6H4N5O5+ 21 226.0207 -1.71
  234.1382 CH22N4O9+ 14 234.1381 0.26
  242.1748 C13H24NO3+ 3 242.1751 -1.26
  247.148 C15H22NP+ 11 247.1484 -1.59
  260.9741 CH4N5O9P+ 22 260.9741 -0.18
  263.1476 C10H21N3O5+ 12 263.1476 0.1
  305.8751 C3O13P2+ 1 305.8809 -18.94
  312.0234 C3H14N4O9P2+ 32 312.0231 1.24
  317.0167 C14H7NO8+ 32 317.0166 0.35
  331.975 C13H6N2O5P2+ 29 331.9746 1.1
  348.0666 C2H24NO14P2+ 29 348.0667 -0.28
  394.1554 C13H24N5O9+ 2 394.1569 -3.56
  452.0467 C10H20N3O13P2+ 11 452.0466 0.22
  464.0968 C11H24N5O11P2+ 7 464.0942 5.64
  466.9474 C14H4N4O13P+ 8 466.9507 -7.04
  479.0261 C15H17N2O12P2+ 8 479.0251 1.98
  479.1127 C15H21N5O13+ 3 479.113 -0.78
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  97.0298 537 110
  110.0584 6 1
  114.154 9.1 1
  119.0348 201.3 41
  120.0413 91.1 18
  135.01 30 6
  136.0643 4873.9 999
  137.1262 13.5 2
  138.1025 16.1 3
  139.0076 6 1
  147.0413 12.2 2
  180.9606 23 4
  188.1176 6.3 1
  202.0831 24 4
  204.0747 29 5
  204.1122 9.1 1
  214.0783 51 10
  214.9282 12.5 2
  215.0615 62.4 12
  226.0203 12 2
  234.1382 10.4 2
  242.1748 7.2 1
  247.148 11.2 2
  260.9741 5 1
  263.1476 30.1 6
  305.8751 22.8 4
  312.0234 17 3
  317.0167 26 5
  331.975 6 1
  348.0666 59.2 12
  394.1554 27.8 5
  452.0467 15 3
  464.0968 27.8 5
  466.9474 9 1
  479.0261 38.1 7
  479.1127 10 2
//