ACCESSION: MSBNK-Antwerp_Univ-METOX_P100101_F638
RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.04
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 1001

CH$NAME: Adenosine
CH$NAME: 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.09675
CH$SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
CH$LINK: CAS 58-61-7
CH$LINK: CHEBI 93913
CH$LINK: PUBCHEM CID:191
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 186

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1001
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 268.1042
MS$FOCUSED_ION: PRECURSOR_M/Z 268.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1738651
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$SPLASH: splash10-000i-0920000000-51c0b8ca57d8d5026fc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0339 C2H5O+ 1 45.0335 8.37
  55.0182 C3H3O+ 1 55.0178 7.17
  57.0331 C3H5O+ 2 57.0335 -7.07
  69.0329 C4H5O+ 2 69.0335 -9.19
  73.0277 C3H5O2+ 2 73.0284 -9.12
  85.0268 C2H3N3O+ 2 85.0271 -3.44
  92.0212 CH4N2O3+ 1 92.0216 -5.17
  94.0368 CH6N2O3+ 1 94.0373 -5.69
  97.0268 C3H3N3O+ 2 97.0271 -2.52
  115.0374 C3H5N3O2+ 2 115.0376 -1.55
  119.0338 C4H7O4+ 4 119.0339 -0.89
  133.0475 C3H7N3O3+ 2 133.0482 -5.31
  136.0601 C4H10NO4+ 4 136.0604 -2.1
  137.0642 C2H9N4O3+ 1 137.0669 -19.6
  178.0694 C4H10N4O4+ 3 178.0697 -1.28
  268.1012 C10H14N5O4+ 1 268.104 -10.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.0339 545.6 3
  55.0182 991.8 5
  57.0331 1606.1 9
  69.0329 375.3 2
  73.0277 830.3 4
  85.0268 1351 8
  92.0212 257.3 1
  94.0368 294.6 1
  97.0268 461.1 2
  115.0374 1055.7 6
  119.0338 1420.5 8
  133.0475 1436 8
  136.0601 167679.8 999
  137.0642 559.3 3
  178.0694 211.9 1
  268.1012 50116.8 298
//