ACCESSION: MSBNK-Eawag-EQ377208
RECORD_TITLE: Oxypurinol; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-0915ada361b1f6d6de1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0182 C2H2N+ 1 40.0182 0.01
  43.0291 CH3N2+ 1 43.0291 1.31
  44.0132 CH2NO+ 1 44.0131 2.62
  52.0182 C3H2N+ 1 52.0182 0.3
  53.0022 C3HO+ 1 53.0022 0.7
  53.9975 C2NO+ 1 53.9974 2.02
  54.0339 C3H4N+ 1 54.0338 1.3
  55.0291 C2H3N2+ 1 55.0291 0.58
  65.0135 C3HN2+ 1 65.0134 1.34
  67.029 C3H3N2+ 1 67.0291 -0.37
  68.013 C3H2NO+ 1 68.0131 -0.67
  68.0243 C2H2N3+ 1 68.0243 0.3
  69.0084 C2HN2O+ 1 69.0083 0.22
  69.021 C3H3NO+ 1 69.0209 1.51
  69.9923 C2NO2+ 1 69.9924 -0.84
  79.0291 C4H3N2+ 1 79.0291 -0.02
  80.0131 C4H2NO+ 1 80.0131 -0.17
  80.0246 C3H2N3+ 1 80.0243 3.71
  93.0084 C4HN2O+ 1 93.0083 0.37
  93.9926 C4NO2+ 1 93.9924 2.19
  135.0307 C5H3N4O+ 1 135.0301 4.46
  136.0143 C5H2N3O2+ 1 136.0142 1.25
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  40.0182 265828.4 87
  43.0291 48885.5 16
  44.0132 41816.7 13
  52.0182 3027536.8 999
  53.0022 40203.8 13
  53.9975 35136.3 11
  54.0339 313475.3 103
  55.0291 27957.1 9
  59.0492 61988.9 20
  65.0135 78625.3 25
  67.029 49959.1 16
  68.013 101794.6 33
  68.0243 171738.2 56
  69.0084 472435.8 155
  69.021 28779.8 9
  69.9923 40534.3 13
  79.0291 116420.5 38
  80.0131 377921.6 124
  80.0246 27155.4 8
  93.0084 31878.4 10
  93.9926 89605 29
  135.0307 35608 11
  136.0143 312282.1 103
//