ACCESSION: MSBNK-Antwerp_Univ-METOX_P100601_FB57
RECORD_TITLE: ADENOSINE; 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 1006

CH$NAME: ADENOSINE
CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.0968
CH$SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-61-7
CH$LINK: CHEBI 16335
CH$LINK: KEGG C00212
CH$LINK: PUBCHEM CID:60961
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 54923

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-994
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 268.1045
MS$FOCUSED_ION: PRECURSOR_M/Z 268.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1708406
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$SPLASH: splash10-000i-1900000000-8bcb8f74087c27b4d3a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0184 C2H2N+ 1 40.0182 5.81
  45.0342 C2H5O+ 1 45.0335 14.89
  49.029 CH5O2+ 1 49.0284 12.99
  53.0385 C4H5+ 1 53.0386 -0.56
  57.0343 C3H5O+ 1 57.0335 14
  59.0492 C3H7O+ 2 59.0491 1.16
  61.0281 C2H5O2+ 2 61.0284 -5.1
  65.0134 C3HN2+ 1 65.0134 -0.94
  67.0293 C3H3N2+ 1 67.0291 3.78
  69.0331 C4H5O+ 2 69.0335 -5.39
  71.0126 C3H3O2+ 2 71.0128 -2.57
  73.0284 C3H5O2+ 2 73.0284 0.09
  77.0142 C4HN2+ 1 77.0134 10.47
  82.0403 C3H4N3+ 2 82.04 3.84
  85.0281 C4H5O2+ 2 85.0284 -3.36
  92.0243 C4H2N3+ 2 92.0243 -0.58
  94.0389 C4H4N3+ 2 94.04 -11.01
  97.0273 C3H3N3O+ 2 97.0271 2.46
  109.0504 C4H5N4+ 4 109.0509 -3.98
  110.054 CH8N3O3+ 1 110.056 -18.01
  119.0344 C4H7O4+ 4 119.0339 4.6
  120.0422 C4H8O4+ 4 120.0417 3.84
  136.0611 C4H10NO4+ 4 136.0604 4.53
  137.0662 C2H9N4O3+ 3 137.0669 -5.28
  148.0598 C5H10NO4+ 4 148.0604 -4.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  40.0184 382.9 2
  45.0342 4472.5 33
  49.029 228.5 1
  53.0385 165.6 1
  57.0343 9186.2 69
  59.0492 267 2
  61.0281 1312.4 9
  65.0134 2129.9 16
  67.0293 2062.6 15
  69.0331 2945.7 22
  71.0126 2936 22
  73.0284 1542.2 11
  77.0142 274.5 2
  82.0403 1055.1 7
  85.0281 1693.9 12
  92.0243 3671.6 27
  94.0389 4973.3 37
  97.0273 200 1
  109.0504 3885.2 29
  110.054 137 1
  119.0344 47672 358
  120.0422 361.3 2
  136.0611 132934.4 999
  137.0662 644.7 4
  148.0598 814.1 6
//