ACCESSION: MSBNK-Eawag-EQ377209
RECORD_TITLE: Oxypurinol; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-88573a9fa380f7b14ab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
40.0182 C2H2N+ 1 40.0182 -0.08
43.029 CH3N2+ 1 43.0291 -1.17
44.013 CH2NO+ 1 44.0131 -1.11
52.0182 C3H2N+ 1 52.0182 0.59
53.0022 C3HO+ 1 53.0022 0.34
53.9974 C2NO+ 1 53.9974 -0.59
54.0338 C3H4N+ 1 54.0338 -0.18
55.0291 C2H3N2+ 1 55.0291 -0.11
65.0134 C3HN2+ 1 65.0134 0.17
65.9976 C3NO+ 1 65.9974 2.06
68.0131 C3H2NO+ 1 68.0131 0.57
68.0243 C2H2N3+ 1 68.0243 -0.37
69.0084 C2HN2O+ 1 69.0083 0.99
69.9924 C2NO2+ 1 69.9924 1.01
79.0289 C4H3N2+ 1 79.0291 -1.76
80.0131 C4H2NO+ 1 80.0131 -0.26
93.0087 C4HN2O+ 1 93.0083 4.23
93.9926 C4NO2+ 1 93.9924 2.6
136.014 C5H2N3O2+ 1 136.0142 -1.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
40.0182 222250.9 85
43.029 47940.2 18
44.013 66095.5 25
52.0182 2608694.5 999
53.0022 71072.6 27
53.9974 56466.3 21
54.0338 181168.7 69
55.0291 21938.9 8
59.0492 55901 21
65.0134 31066.8 11
65.9976 41416.8 15
68.0131 94080.6 36
68.0243 187393.7 71
69.0084 422353.5 161
69.9924 40028 15
79.0289 31026.2 11
80.0131 87679.9 33
93.0087 27767.9 10
93.9926 91186.8 34
136.014 23552.5 9
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