ACCESSION: MSBNK-Eawag-EQ01154405
RECORD_TITLE: 4-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 11544
CH$NAME: 4-Desmethyltrimethoprim
CH$NAME: 4-((2,4-Diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenol
CH$NAME: 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222404
CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: PUBCHEM
CID:10423570
CH$LINK: INCHIKEY
HPOCGNHBIFZCAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8598998
AC$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 2.197 min
MS$FOCUSED_ION: BASE_PEAK 277.1293
MS$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$SPLASH: splash10-03k9-1690000000-8470d5d51f5461a4c7e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0556 CH6N3+ 1 60.0556 0.19
81.0447 C4H5N2+ 1 81.0447 0.05
110.0586 C4H6N4+ 1 110.0587 -1.06
111.0665 C4H7N4+ 1 111.0665 -0.2
123.0665 C5H7N4+ 1 123.0665 -0.24
124.0745 C5H8N4+ 1 124.0743 1.08
146.0845 C9H10N2+ 1 146.0838 4.61
147.0669 C7H7N4+ 1 147.0665 2.35
148.074 C7H8N4+ 1 148.0743 -2.09
151.0395 C8H7O3+ 1 151.039 3.35
167.0702 C9H11O3+ 1 167.0703 -0.58
173.083 C11H11NO+ 1 173.0835 -2.69
187.0979 C10H11N4+ 1 187.0978 0.19
188.106 C10H12N4+ 1 188.1056 2.07
203.0932 C10H11N4O+ 2 203.0927 2.08
215.0918 C11H11N4O+ 1 215.0927 -4.22
216.1007 C11H12N4O+ 1 216.1006 0.47
217.1087 C13H15NO2+ 2 217.1097 -4.87
219.0878 C10H11N4O2+ 1 219.0877 0.66
227.0926 C12H11N4O+ 1 227.0927 -0.82
231.0877 C11H11N4O2+ 1 231.0877 0.39
232.0956 C11H12N4O2+ 1 232.0955 0.47
233.1035 C11H13N4O2+ 2 233.1033 0.94
243.0869 C12H11N4O2+ 1 243.0877 -3.2
245.103 C12H13N4O2+ 1 245.1033 -1.16
247.0831 C11H11N4O3+ 1 247.0826 2.24
261.0983 C12H13N4O3+ 1 261.0982 0.3
262.1049 C12H14N4O3+ 1 262.106 -4.41
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
60.0556 166279.3 7
81.0447 4823764 220
110.0586 1571395.8 71
111.0665 508943.1 23
123.0665 18803896 861
124.0745 690717.7 31
146.0845 149747.5 6
147.0669 152619.4 6
148.074 367598.6 16
151.0395 288218.9 13
167.0702 319013.7 14
173.083 612662.8 28
187.0979 2808315.8 128
188.106 726577.2 33
203.0932 337335.9 15
215.0918 589786.6 27
216.1007 1661309 76
217.1087 247503.6 11
219.0878 5750123 263
227.0926 156979 7
231.0877 1709394.5 78
232.0956 894169.8 40
233.1035 2111334.5 96
243.0869 335532 15
245.103 987656.1 45
247.0831 1054860.5 48
261.0983 21808228 999
262.1049 349053.8 15
//
