ACCESSION: MSBNK-Eawag-EQ01150905
RECORD_TITLE: 1,3,7-Trimethyluric 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 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 75 % (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$SPLASH: splash10-003j-5900000000-cbc2ac7f4f23d65a6541
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0369 C2H4N2+ 1 56.0369 0.62
56.0494 C3H6N+ 1 56.0495 -0.72
57.0447 C2H5N2+ 1 57.0447 -0.47
58.0652 C3H8N+ 1 58.0651 1
67.0292 C3H3N2+ 1 67.0291 1.5
68.0368 C3H4N2+ 1 68.0369 -0.93
69.0447 C3H5N2+ 1 69.0447 -0.08
71.0604 C3H7N2+ 1 71.0604 -0.06
82.0526 C4H6N2+ 1 82.0525 0.92
83.0478 C3H5N3+ 1 83.0478 -0.21
83.0604 C4H7N2+ 1 83.0604 -0.15
84.032 C3H4N2O+ 1 84.0318 2.08
85.0396 C3H5N2O+ 1 85.0396 -0.15
97.0759 C5H9N2+ 1 97.076 -0.98
98.0477 C4H6N2O+ 1 98.0475 2.49
98.0715 C4H8N3+ 1 98.0713 1.88
99.0553 C4H7N2O+ 1 99.0553 0.33
110.035 C4H4N3O+ 1 110.0349 1.14
110.0715 C5H8N3+ 1 110.0713 1.82
111.0427 C4H5N3O+ 1 111.0427 -0.36
124.0506 C5H6N3O+ 1 124.0505 0.33
124.0869 C6H10N3+ 1 124.0869 -0.05
125.0584 C5H7N3O+ 1 125.0584 -0.02
126.0661 C5H8N3O+ 1 126.0662 -0.42
137.0461 C5H5N4O+ 1 137.0458 2.33
138.0299 C5H4N3O2+ 1 138.0298 0.72
139.0376 C5H5N3O2+ 1 139.0376 -0.26
142.0612 C5H8N3O2+ 1 142.0611 0.87
151.0611 C6H7N4O+ 1 151.0614 -2.04
152.0459 C6H6N3O2+ 1 152.0455 3.14
152.0694 C6H8N4O+ 1 152.0693 0.69
153.0534 C6H7N3O2+ 1 153.0533 0.84
154.0611 C6H8N3O2+ 1 154.0611 -0.34
157.0483 C5H7N3O3+ 1 157.0482 0.84
167.0931 C7H11N4O+ 1 167.0927 2.13
196.0591 C7H8N4O3+ 1 196.0591 -0.13
211.0826 C8H11N4O3+ 1 211.0826 0.33
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.0369 212124.4 62
56.0494 653435.7 193
57.0447 956574 283
58.0652 86437 25
67.0292 98397.2 29
68.0368 475238.9 140
69.0447 548975.2 162
71.0604 158220.7 46
82.0526 206824 61
83.0478 170935.8 50
83.0604 2330409.5 690
84.032 216924.8 64
85.0396 2054924.8 609
97.0759 96321.6 28
98.0477 182634.8 54
98.0715 100706.3 29
99.0553 440280.3 130
110.035 210922.4 62
110.0715 129265 38
111.0427 767834.6 227
124.0506 138141.4 40
124.0869 213983.6 63
125.0584 316187.4 93
126.0661 3370641.2 999
137.0461 130785.4 38
138.0299 364899.6 108
139.0376 2335751.2 692
142.0612 206674.5 61
151.0611 225906.5 66
152.0459 77410 22
152.0694 532725.1 157
153.0534 533231.6 158
154.0611 1336369.1 396
157.0483 62361.9 18
167.0931 123193.2 36
196.0591 2999942.8 889
211.0826 721510.6 213
//
