ACCESSION: MSBNK-Eawag-EQ377255
RECORD_TITLE: Oxypurinol; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3772

CH$NAME: Oxypurinol
CH$NAME: 1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.0334
CH$SMILES: C1=C2C(=NC(=O)NC2=O)NN1
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 2465-59-0
CH$LINK: CHEBI 28315
CH$LINK: CHEMSPIDER 4483
CH$LINK: COMPTOX DTXSID4035209
CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N
CH$LINK: KEGG C07599
CH$LINK: PUBCHEM CID:135398752

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.004 min

MS$FOCUSED_ION: BASE_PEAK 151.0261
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0261
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 60627600
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 2.99.4

PK$SPLASH: splash10-0006-9200000000-0e954cd059161d7d123b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0194 C2H2N- 1 40.0193 2.34
  41.0144 CHN2- 1 41.0145 -1.9
  41.9985 CNO- 1 41.9985 -0.05
  52.0193 C3H2N- 1 52.0193 -0.21
  65.0146 C3HN2- 1 65.0145 1.2
  65.9985 C3NO- 1 65.9985 0.04
  95.0253 C4H3N2O- 1 95.0251 2
  108.0204 C4H2N3O- 1 108.0203 0.37
  151.0263 C5H3N4O2- 1 151.0261 1.15
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  40.0194 84253.1 6
  41.0144 71443.5 5
  41.9985 12863093 999
  52.0193 234876 18
  65.0146 93187.4 7
  65.9985 425542.3 33
  82.041 237142.5 18
  95.0253 99690.9 7
  108.0204 1265692.2 98
  151.0263 2023449.4 157
//