ACCESSION: MSBNK-BAFG-CSL2311092857
RECORD_TITLE: Allopurinol riboside; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-000f-9700000000-b678ceaa9d1d7ca3afcc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0006 0.8 64
  64.0083 1.8 145
  65.0152 1.9 153
  65.9993 3.5 281
  79.0301 1.6 128
  92.0253 12.4 999
  107.0257 1.9 153
  108.0199 1.6 128
  120.0201 1.4 112
  134.0226 0.9 72
  135.0308 11.7 942
  147.0308 1.6 128
//