ACCESSION: MSBNK-Eawag-EQ377207
RECORD_TITLE: Oxypurinol; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0udr-9400000000-c4ef255bc3616cd11d23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0181 C2H2N+ 1 40.0182 -0.75
  43.029 CH3N2+ 1 43.0291 -0.91
  52.0182 C3H2N+ 1 52.0182 0.08
  54.0338 C3H4N+ 1 54.0338 -0.11
  55.0291 C2H3N2+ 1 55.0291 -0.32
  65.0134 C3HN2+ 1 65.0134 -0.65
  67.0291 C3H3N2+ 1 67.0291 0.31
  68.0131 C3H2NO+ 1 68.0131 0.01
  68.0244 C2H2N3+ 1 68.0243 1.31
  69.0083 C2HN2O+ 1 69.0083 -0.11
  69.0209 C3H3NO+ 1 69.0209 -0.15
  79.0291 C4H3N2+ 1 79.0291 0.37
  80.0131 C4H2NO+ 1 80.0131 -0.17
  82.0401 C3H4N3+ 1 82.04 1.7
  93.0083 C4HN2O+ 1 93.0083 -0.69
  93.9924 C4NO2+ 1 93.9924 0.08
  107.0353 C4H3N4+ 1 107.0352 0.89
  110.0346 C4H4N3O+ 1 110.0349 -2.26
  135.03 C5H3N4O+ 1 135.0301 -0.74
  136.0142 C5H2N3O2+ 1 136.0142 0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  40.0181 122656.9 46
  43.029 42037.5 15
  52.0182 2656358 999
  54.0338 318911.9 119
  55.0291 36635.1 13
  59.0492 50497.9 18
  65.0134 47576.7 17
  67.0291 69390.6 26
  68.0131 153195.9 57
  68.0244 113266.2 42
  69.0083 389801.6 146
  69.0209 39095.3 14
  79.0291 238354.7 89
  80.0131 1091408.2 410
  82.0401 37160.4 13
  93.0083 31558.1 11
  93.9924 50614.5 19
  107.0353 41635.5 15
  110.0346 100588 37
  135.03 201741.4 75
  136.0142 2146029.2 807
//