ACCESSION: MSBNK-Eawag-EQ01152405
RECORD_TITLE: 1-Methyluric acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11524
CH$NAME: 1-Methyluric acid
CH$NAME: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6N4O3
CH$EXACT_MASS: 182.0439901
CH$SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
CH$IUPAC: InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
CH$LINK: CHEBI
68441
CH$LINK: PUBCHEM
CID:69726
CH$LINK: INCHIKEY
QFDRTQONISXGJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
62926
AC$INSTRUMENT: Exploris 240 Orbitrap 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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.514 min
MS$FOCUSED_ION: BASE_PEAK 256.9597
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-0adl-9800000000-556f08f06b9effaf96bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
43.029 CH3N2+ 1 43.0291 -1.19
44.0131 CH2NO+ 1 44.0131 -0.37
55.029 C2H3N2+ 1 55.0291 -1.16
58.0287 C2H4NO+ 1 58.0287 0.16
67.0292 C3H3N2+ 1 67.0291 1.61
69.0084 C2HN2O+ 1 69.0083 0.6
70.0399 C2H4N3+ 1 70.04 -0.85
83.0241 C3H3N2O+ 1 83.024 1.33
84.0554 C3H6N3+ 1 84.0556 -2.62
96.0192 C3H2N3O+ 1 96.0192 -0.58
98.0348 C3H4N3O+ 1 98.0349 -0.68
99.0189 C3H3N2O2+ 1 99.0189 -0.51
109.0031 C4HN2O2+ 1 109.0033 -1.06
124.0141 C4H2N3O2+ 1 124.0142 -0.65
126.0297 C4H4N3O2+ 1 126.0298 -0.66
128.0452 C4H6N3O2+ 1 128.0455 -2.28
140.046 C5H6N3O2+ 1 140.0455 4.01
152.009 C5H2N3O3+ 1 152.0091 -0.62
155.0562 C5H7N4O2+ 1 155.0564 -0.79
183.0511 C6H7N4O3+ 1 183.0513 -0.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
43.029 1121809.8 691
44.0131 57803.5 35
55.029 684385.9 421
58.0287 126241.2 77
67.0292 38125.6 23
69.0084 114952.6 70
70.0399 1010515.6 622
83.0241 74570.8 45
84.0554 104780.8 64
96.0192 440097.5 271
98.0348 592747.2 365
99.0189 32365.5 19
109.0031 35741.6 22
124.0141 204464.3 125
126.0297 1621494.1 999
128.0452 115587.5 71
140.046 64057.5 39
152.009 446957.1 275
155.0562 1424813.1 877
183.0511 432690.9 266
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