ACCESSION: MSBNK-Eawag-EQ01154305
RECORD_TITLE: 3-Desmethyltrimethoprim; 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 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 75 % (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$SPLASH: splash10-03k9-0590000000-8ce8d4904d664d395dd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0555 CH6N3+ 1 60.0556 -2.61
81.0448 C4H5N2+ 1 81.0447 0.42
110.0586 C4H6N4+ 1 110.0587 -0.99
111.0664 C4H7N4+ 1 111.0665 -1.44
123.0665 C5H7N4+ 1 123.0665 -0.17
124.0743 C5H8N4+ 1 124.0743 -0.15
147.0666 C7H7N4+ 1 147.0665 0.79
148.0745 C7H8N4+ 1 148.0743 1.11
161.082 C8H9N4+ 1 161.0822 -1.07
173.0823 C9H9N4+ 1 173.0822 0.75
187.0978 C10H11N4+ 1 187.0978 0.11
188.1055 C10H12N4+ 1 188.1056 -0.93
203.0925 C10H11N4O+ 1 203.0927 -1.07
216.0761 C11H10N3O2+ 1 216.0768 -2.83
216.1006 C11H12N4O+ 1 216.1006 0.33
219.0879 C10H11N4O2+ 1 219.0877 1
231.0878 C11H11N4O2+ 1 231.0877 0.79
232.095 C11H12N4O2+ 1 232.0955 -1.9
233.1035 C11H13N4O2+ 2 233.1033 0.81
243.0873 C12H11N4O2+ 1 243.0877 -1.51
245.1032 C12H13N4O2+ 1 245.1033 -0.29
247.0817 C11H11N4O3+ 1 247.0826 -3.32
261.0984 C12H13N4O3+ 1 261.0982 0.53
262.1059 C12H14N4O3+ 1 262.106 -0.56
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
60.0555 502368.6 8
81.0448 5014657 86
110.0586 3512451.5 60
111.0664 1242884 21
123.0665 31809046 546
124.0743 1781228.6 30
147.0666 470262.5 8
148.0745 1249689.8 21
161.082 758078.9 13
173.0823 1813502.1 31
187.0978 8811712 151
188.1055 4211873.5 72
203.0925 482571.8 8
216.0761 269770.6 4
216.1006 5053426 86
219.0879 13148942 225
231.0878 4241865.5 72
232.095 2395757 41
233.1035 6497257.5 111
243.0873 1822301.9 31
245.1032 2297318.2 39
247.0817 2356062 40
261.0984 58140084 999
262.1059 766937.5 13
//
