ACCESSION: MSBNK-BAFG-CSL2311092861
RECORD_TITLE: Allopurinol riboside; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Allopurinol riboside
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₀H₁₂N₄O₅
CH$EXACT_MASS: 268.0808
CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23
CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2
CH$LINK: CAS 16220-07-8
CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.313 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 267.0735
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00kf-9300000000-88543d6b54c2d87c01b0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0006 0.8 117
  52.0205 0.6 88
  64.0083 1.5 220
  65.0151 1.4 205
  65.9997 3.3 484
  79.0301 0.7 102
  92.0261 6.8 999
  92.0405 0.4 58
  107.0267 0.9 132
  108.0216 1 146
  120.0228 0.6 88
  135.0319 2.8 411
  147.0311 0.6 88
//