ACCESSION: MSBNK-Eawag-EQ01154406
RECORD_TITLE: 4-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00di-2940000000-341703f7722ab33dea42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -1.15
60.0555 CH6N3+ 1 60.0556 -2.36
68.0369 C3H4N2+ 1 68.0369 -0.59
81.0447 C4H5N2+ 1 81.0447 -0.24
83.0478 C3H5N3+ 1 83.0478 -0.58
103.0541 C8H7+ 1 103.0542 -1.68
106.04 C5H4N3+ 1 106.04 0.15
110.0587 C4H6N4+ 1 110.0587 0.32
111.0665 C4H7N4+ 1 111.0665 -0.06
123.0665 C5H7N4+ 1 123.0665 -0.24
124.0744 C5H8N4+ 1 124.0743 0.4
145.0763 C9H9N2+ 1 145.076 1.79
146.0714 C8H8N3+ 1 146.0713 1.08
146.0839 C9H10N2+ 1 146.0838 0.64
147.0662 C7H7N4+ 1 147.0665 -2.32
148.0743 C7H8N4+ 1 148.0743 -0.33
149.0822 C7H9N4+ 1 149.0822 -0.01
151.0385 C8H7O3+ 1 151.039 -3.12
161.0826 C8H9N4+ 1 161.0822 2.72
163.0974 C8H11N4+ 1 163.0978 -2.43
170.0721 C10H8N3+ 2 170.0713 4.92
173.0831 C11H11NO+ 1 173.0835 -2.16
187.098 C10H11N4+ 1 187.0978 0.68
188.1056 C10H12N4+ 1 188.1056 -0.2
191.0925 C9H11N4O+ 1 191.0927 -1.08
201.0776 C10H9N4O+ 2 201.0771 2.55
203.0924 C10H11N4O+ 1 203.0927 -1.82
215.0923 C11H11N4O+ 1 215.0927 -1.81
216.1006 C11H12N4O+ 1 216.1006 0.04
219.0878 C10H11N4O2+ 1 219.0877 0.86
231.0877 C11H11N4O2+ 1 231.0877 0.39
233.1043 C11H13N4O2+ 2 233.1033 4.41
245.1031 C12H13N4O2+ 1 245.1033 -0.72
259.0825 C12H11N4O3+ 1 259.0826 -0.2
261.0983 C12H13N4O3+ 1 261.0982 0.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
54.0338 472727.6 27
60.0555 229899 13
68.0369 280639.4 16
81.0447 8075040 473
83.0478 180734.2 10
103.0541 191944.5 11
106.04 345098.7 20
110.0587 2079468 121
111.0665 517940.8 30
123.0665 17029316 999
124.0744 860321.9 50
145.0763 282699.9 16
146.0714 252860.5 14
146.0839 117525.9 6
147.0662 261352.4 15
148.0743 1680647.6 98
149.0822 496537.3 29
151.0385 573025.9 33
161.0826 340559.1 19
163.0974 335839.5 19
170.0721 284240.7 16
173.0831 525865.6 30
187.098 2548006 149
188.1056 300645.7 17
191.0925 319171.3 18
201.0776 178547.1 10
203.0924 378874.4 22
215.0923 428769.3 25
216.1006 174518 10
219.0878 4863279.5 285
231.0877 1263979.8 74
233.1043 527112.1 30
245.1031 374957.8 21
259.0825 572889.4 33
261.0983 5374215.5 315
//
