ACCESSION: MSBNK-Eawag-EQ377206
RECORD_TITLE: Oxypurinol; LC-ESI-QFT; MS2; CE: 90%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.015 min

MS$FOCUSED_ION: BASE_PEAK 132.9583
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0407
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21820776
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$SPLASH: splash10-000i-2900000000-391e6f9cddf3237191f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.59
  54.0338 C3H4N+ 1 54.0338 -0.11
  67.029 C3H3N2+ 1 67.0291 -0.83
  68.013 C3H2NO+ 1 68.0131 -1
  69.0083 C2HN2O+ 1 69.0083 -0.89
  79.029 C4H3N2+ 1 79.0291 -0.69
  80.0131 C4H2NO+ 1 80.0131 0.12
  107.0356 C4H3N4+ 1 107.0352 3.6
  110.0349 C4H4N3O+ 1 110.0349 0.24
  135.0301 C5H3N4O+ 1 135.0301 -0.17
  136.0142 C5H2N3O2+ 1 136.0142 0.24
  153.0406 C5H5N4O2+ 1 153.0407 -0.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  52.0182 828353.2 98
  54.0338 222127.9 26
  67.029 59789.3 7
  68.013 76060.7 9
  69.0083 112593.7 13
  79.029 207180.5 24
  80.0131 1030921.1 122
  107.0356 38251.9 4
  110.0349 383035.1 45
  128.0455 66309.3 7
  135.0168 36791.2 4
  135.0301 797450.2 94
  136.0142 8395301 999
  153.0406 100036.1 11
  154.0248 34739 4
  168.0406 27165 3
//