ACCESSION: MSBNK-Antwerp_Univ-METOX_P101302_FB57
RECORD_TITLE: INOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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 1013

CH$NAME: INOSINE
CH$NAME: CID 6021
CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₂N₄O₅
CH$EXACT_MASS: 268.08077
CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O
CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-63-9
CH$LINK: CHEBI 17596
CH$LINK: KEGG D00054
CH$LINK: PUBCHEM CID:6021
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 5799
CH$LINK: COMPTOX DTXSID2045993

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 137.0456
MS$FOCUSED_ION: PRECURSOR_M/Z 269.088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 716820
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$SPLASH: splash10-000i-3900000000-823ae3b22ce03e83b427
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0179 C2H2N+ 1 40.0182 -7.87
  41.0383 C3H5+ 1 41.0386 -6.03
  43.0177 C2H3O+ 1 43.0178 -3.33
  45.0324 H3N3+ 2 45.0321 6.16
  55.0284 C2H3N2+ 1 55.0291 -11.91
  57.0329 C3H5O+ 2 57.0335 -10.35
  61.0275 H3N3O+ 2 61.0271 7.41
  65.0118 H3NO3+ 1 65.0107 15.71
  67.0286 C3H3N2+ 1 67.0291 -7.06
  69.0322 C2H3N3+ 2 69.0321 0.27
  71.0121 C3H3O2+ 2 71.0128 -8.87
  73.0174 C2H3NO2+ 1 73.0158 21.73
  82.0384 H6N2O3+ 2 82.0373 13.99
  83.0245 C3H3N2O+ 1 83.024 6.42
  85.0263 C2H3N3O+ 1 85.0271 -9.22
  92.0219 CH4N2O3+ 1 92.0216 2.31
  93.0045 CH3NO4+ 1 93.0057 -12.95
  94.0378 CH6N2O3+ 2 94.0373 5.11
  110.0318 CH6N2O4+ 1 110.0322 -3.85
  119.0316 C2H5N3O3+ 2 119.0325 -7.51
  120.0173 C2H4N2O4+ 2 120.0166 5.88
  136.0016 C4N4O2+ 3 136.0016 0.15
  137.0421 C2H7N3O4+ 2 137.0431 -7.71
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  40.0179 127 2
  41.0383 442.7 9
  43.0177 734.5 15
  45.0324 1428 30
  55.0284 5021.8 109
  57.0329 1642.6 35
  61.0275 507.4 11
  65.0118 452.7 9
  67.0286 1548.3 33
  69.0322 494.6 10
  71.0121 756.3 16
  73.0174 67.5 1
  82.0384 4951.5 107
  83.0245 608.5 13
  85.0263 183 3
  92.0219 1186.4 25
  93.0045 160.1 3
  94.0378 5866.9 127
  110.0318 16016.3 347
  119.0316 13066.1 283
  120.0173 1235.4 26
  136.0016 49 1
  137.0421 46019.3 999
//