ACCESSION: MSBNK-Eawag-EQ01150907
RECORD_TITLE: 1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-066r-9100000000-cda1a7b8e987c027e037
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0136 C2HN2+ 1 53.0134 2.92
54.034 C3H4N+ 1 54.0338 3.01
55.0292 C2H3N2+ 1 55.0291 2.1
56.0131 C2H2NO+ 1 56.0131 1.06
56.0369 C2H4N2+ 1 56.0369 0.01
56.0495 C3H6N+ 1 56.0495 -0.04
57.0447 C2H5N2+ 1 57.0447 -0.33
58.0288 C2H4NO+ 1 58.0287 0.95
67.0291 C3H3N2+ 1 67.0291 0.13
68.0369 C3H4N2+ 1 68.0369 -0.14
69.0084 C2HN2O+ 1 69.0083 0.93
69.021 C3H3NO+ 1 69.0209 1.22
69.0446 C3H5N2+ 1 69.0447 -2.4
71.0604 C3H7N2+ 1 71.0604 0.58
81.0451 C4H5N2+ 1 81.0447 4.19
82.0527 C4H6N2+ 1 82.0525 2.13
83.0242 C3H3N2O+ 1 83.024 2.62
83.0478 C3H5N3+ 1 83.0478 0.25
83.0604 C4H7N2+ 1 83.0604 0.13
84.0317 C3H4N2O+ 1 84.0318 -0.92
85.0397 C3H5N2O+ 1 85.0396 0.92
98.0477 C4H6N2O+ 1 98.0475 2.64
99.0552 C4H7N2O+ 1 99.0553 -0.52
110.0351 C4H4N3O+ 1 110.0349 1.9
111.0431 C4H5N3O+ 1 111.0427 3.49
124.0507 C5H6N3O+ 1 124.0505 1.49
137.0457 C5H5N4O+ 1 137.0458 -0.9
138.0297 C5H4N3O2+ 1 138.0298 -0.5
139.0377 C5H5N3O2+ 1 139.0376 0.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0136 163219 76
54.034 71737.9 33
55.0292 181234.1 84
56.0131 99482 46
56.0369 1131842.1 527
56.0495 635140.6 296
57.0447 1370155.4 638
58.0288 213216 99
67.0291 875365.7 408
68.0369 2142966.2 999
69.0084 157661.2 73
69.021 185892.1 86
69.0446 302548.2 141
71.0604 130315.1 60
81.0451 94042.3 43
82.0527 196619.5 91
83.0242 295581.3 137
83.0478 121620.6 56
83.0604 423454.6 197
84.0317 262900 122
85.0397 799414 372
98.0477 91758.6 42
99.0552 63585.1 29
110.0351 209791.6 97
111.0431 107727.5 50
124.0507 176883.4 82
137.0457 181844 84
138.0297 264139 123
139.0377 361551.3 168
//
