ACCESSION: MSBNK-BAFG-CSL2311092867
RECORD_TITLE: Allopurinol riboside; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-02tc-9100000000-ccaecd13dfc5a203a4e0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  40.0215 0.4 117
  42.002 0.8 235
  42.0118 0.3 88
  42.0226 0.2 58
  50.0073 0.2 58
  52.022 0.4 117
  64.0069 2.7 793
  64.0379 0.2 58
  65.0161 1.4 411
  65.9992 3.4 999
  66.0188 0.2 58
  79.028 0.3 88
  92.025 2.6 763
  107.0235 0.2 58
  108.0204 0.4 117
  120.0153 0.2 58
  134.0247 0.3 88
  135.0302 1.1 323
  147.0305 0.6 176
//
