ACCESSION: MSBNK-Eawag-EQ01154304
RECORD_TITLE: 3-Desmethyltrimethoprim; 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 11543
CH$NAME: 3-Desmethyltrimethoprim
CH$NAME: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222404
CH$SMILES: COC1=CC(=CC(=C1OC)O)CC2=CN=C(N=C2N)N
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CHEBI
186190
CH$LINK: PUBCHEM
CID:12849769
CH$LINK: INCHIKEY
HWBPOLWLLFXEJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11217076
AC$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 50-304
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 2.604 min
MS$FOCUSED_ION: BASE_PEAK 277.1292
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
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$SPLASH: splash10-03di-0190000000-44b3563bce559d5e0d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0446 C4H5N2+ 1 81.0447 -1.08
110.0588 C4H6N4+ 1 110.0587 1.36
111.0665 C4H7N4+ 1 111.0665 0.07
123.0665 C5H7N4+ 1 123.0665 0.01
124.0742 C5H8N4+ 1 124.0743 -1.07
167.0701 C9H11O3+ 1 167.0703 -0.95
173.0825 C9H9N4+ 1 173.0822 1.8
187.0983 C10H11N4+ 2 187.0978 2.8
188.1058 C10H12N4+ 1 188.1056 0.61
216.1006 C11H12N4O+ 1 216.1006 0.25
219.0877 C10H11N4O2+ 1 219.0877 0.24
231.0877 C11H11N4O2+ 1 231.0877 0.26
232.0958 C11H12N4O2+ 2 232.0955 1.39
233.1034 C11H13N4O2+ 1 233.1033 0.48
243.0877 C12H11N4O2+ 1 243.0877 0.19
244.0961 C12H12N4O2+ 1 244.0955 2.7
245.1027 C12H13N4O2+ 1 245.1033 -2.47
247.0824 C11H11N4O3+ 1 247.0826 -0.78
261.0983 C12H13N4O3+ 1 261.0982 0.41
262.1062 C12H14N4O3+ 1 262.106 0.6
277.1293 C13H17N4O3+ 1 277.1295 -0.85
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
81.0446 1418834.4 15
110.0588 629819.5 6
111.0665 546840.1 6
123.0665 17247142 191
124.0742 581100.2 6
167.0701 1761688 19
173.0825 855432.1 9
187.0983 3020129.5 33
188.1058 3252565.2 36
216.1006 11799556 130
219.0877 5588367 62
231.0877 1986344.8 22
232.0958 5801451.5 64
233.1034 12063999 133
243.0877 2491857 27
244.0961 4462321.5 49
245.1027 2886510.5 32
247.0824 6142340 68
261.0983 89998432 999
262.1062 14474513 160
277.1293 4082321.2 45
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