ACCESSION: MSBNK-Eawag-EQ01150904
RECORD_TITLE: 1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 60%; 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 11509
CH$NAME: 1,3,7-Trimethyluric acid
CH$NAME: 1,3,7-trimethyl-9H-purine-2,6,8-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N4O3
CH$EXACT_MASS: 210.0752902
CH$SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
CH$IUPAC: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
CH$LINK: CHEBI
691622
CH$LINK: PUBCHEM
CID:79437
CH$LINK: INCHIKEY
BYXCFUMGEBZDDI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
71754
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236
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 2.602 min
MS$FOCUSED_ION: BASE_PEAK 211.0825
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0826
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$SPLASH: splash10-0gxt-2920000000-070b5a3397f9580f392c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.11
57.0447 C2H5N2+ 1 57.0447 -0.07
69.0447 C3H5N2+ 1 69.0447 0.14
83.0603 C4H7N2+ 1 83.0604 -0.33
85.0396 C3H5N2O+ 1 85.0396 -0.24
97.0759 C5H9N2+ 1 97.076 -1.77
98.0475 C4H6N2O+ 1 98.0475 0.7
99.0553 C4H7N2O+ 1 99.0553 0.02
110.0714 C5H8N3+ 1 110.0713 0.78
111.0427 C4H5N3O+ 1 111.0427 -0.08
111.055 C5H7N2O+ 1 111.0553 -2.31
124.0869 C6H10N3+ 1 124.0869 0.2
125.0585 C5H7N3O+ 1 125.0584 0.71
126.0662 C5H8N3O+ 1 126.0662 -0.06
136.0503 C6H6N3O+ 1 136.0505 -1.5
138.0301 C5H4N3O2+ 1 138.0298 2.37
139.0377 C5H5N3O2+ 1 139.0376 0.18
142.0612 C5H8N3O2+ 1 142.0611 0.44
151.061 C6H7N4O+ 1 151.0614 -2.85
152.0453 C6H6N3O2+ 1 152.0455 -0.87
152.0696 C6H8N4O+ 1 152.0693 2.2
153.0533 C6H7N3O2+ 1 153.0533 0.04
154.0611 C6H8N3O2+ 1 154.0611 -0.04
167.093 C7H11N4O+ 1 167.0927 1.49
169.0718 C6H9N4O2+ 1 169.072 -0.98
183.0875 C7H11N4O2+ 1 183.0877 -0.83
196.0591 C7H8N4O3+ 1 196.0591 0.26
211.0826 C8H11N4O3+ 1 211.0826 0.33
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 257772.8 43
57.0447 434278.3 72
69.0447 441306.3 73
83.0603 2080419.1 347
85.0396 1222379.8 204
97.0759 68757.2 11
98.0475 84679.6 14
99.0553 324806.7 54
110.0714 174843.8 29
111.0427 285593.3 47
111.055 152869.7 25
124.0869 366941.2 61
125.0585 125085.9 20
126.0662 5667929.5 946
136.0503 57845.5 9
138.0301 91854.4 15
139.0377 1454452.4 242
142.0612 288569.9 48
151.061 119973.1 20
152.0453 59855.5 9
152.0696 538440.3 89
153.0533 372267.4 62
154.0611 4715723 787
167.093 277062.1 46
169.0718 143127.2 23
183.0875 227188.3 37
196.0591 5980155 999
211.0826 5153644 860
//
