ACCESSION: MSBNK-Antwerp_Univ-METOX_P101005_F638
RECORD_TITLE: DEOXYADENOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.19
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 1010

CH$NAME: DEOXYADENOSINE
CH$NAME: 2`-Deoxyadenosine
CH$NAME: (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₃N₅O₃
CH$EXACT_MASS: 251.1018
CH$SMILES: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1
CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
CH$LINK: CAS 958-09-8
CH$LINK: CHEBI 17256
CH$LINK: KEGG C00559
CH$LINK: PUBCHEM CID:13730
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-RRKCRQDMSA-N
CH$LINK: CHEMSPIDER 13135
CH$LINK: COMPTOX DTXSID10883624

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-974
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 136.0619
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28735
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$SPLASH: splash10-000i-1910000000-218743515db0ee16b8f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0473 CH5N3+ 1 59.0478 -7.64
  101.0716 C4H9N2O+ 2 101.0709 6.97
  117.0533 C3H7N3O2+ 2 117.0533 0.34
  136.0614 C5H6N5+ 3 136.0618 -2.82
  234.095 C10H12N5O2+ 1 234.0986 -15.05
  252.111 C10H14N5O3+ 1 252.1091 7.4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.0473 276.6 126
  101.0716 23.6 10
  117.0533 130 59
  136.0614 2184.9 999
  234.095 116.8 53
  252.111 187.2 85
//