ACCESSION: MSBNK-Eawag-EQ01154308
RECORD_TITLE: 3-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0f89-9400000000-47cfe1451a105686967a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.33
52.0182 C3H2N+ 1 52.0182 -0.15
53.0023 C3HO+ 1 53.0022 1.89
53.0387 C4H5+ 1 53.0386 1.59
54.0338 C3H4N+ 1 54.0338 -1.01
55.0416 C3H5N+ 1 55.0417 -0.8
65.0386 C5H5+ 1 65.0386 -0.34
67.0544 C5H7+ 1 67.0542 2.89
68.0368 C3H4N2+ 1 68.0369 -1.93
69.0449 C3H5N2+ 1 69.0447 2.35
77.0386 C6H5+ 1 77.0386 0.47
78.0341 C5H4N+ 1 78.0338 3.78
78.0465 C6H6+ 1 78.0464 1.3
79.0292 C4H3N2+ 1 79.0291 1.6
79.0417 C5H5N+ 1 79.0417 0.5
79.0542 C6H7+ 1 79.0542 -0.12
80.0496 C5H6N+ 1 80.0495 1.21
81.0447 C4H5N2+ 1 81.0447 -0.52
83.0478 C3H5N3+ 1 83.0478 0.53
89.0386 C7H5+ 1 89.0386 -0.03
90.0338 C6H4N+ 1 90.0338 0.2
91.0541 C7H7+ 1 91.0542 -1.31
92.0496 C6H6N+ 1 92.0495 1.16
93.0573 C6H7N+ 1 93.0573 -0.47
94.053 C5H6N2+ 1 94.0525 4.61
94.0651 C6H8N+ 1 94.0651 0.2
95.0491 C6H7O+ 1 95.0491 -0.61
96.0558 C4H6N3+ 1 96.0556 1.64
102.0335 C7H4N+ 1 102.0338 -3.56
103.0544 C8H7+ 1 103.0542 1.72
104.0495 C7H6N+ 1 104.0495 -0.23
105.0448 C6H5N2+ 1 105.0447 0.91
106.0402 C5H4N3+ 1 106.04 2.46
106.0528 C6H6N2+ 1 106.0525 2.64
109.051 C4H5N4+ 1 109.0509 1.28
114.0337 C8H4N+ 1 114.0338 -1.28
116.0494 C8H6N+ 1 116.0495 -0.29
117.0449 C7H5N2+ 1 117.0447 1.33
118.0653 C8H8N+ 1 118.0651 1.12
120.056 C6H6N3+ 1 120.0556 2.97
123.0666 C5H7N4+ 1 123.0665 0.32
128.0491 C9H6N+ 1 128.0495 -3.19
129.045 C8H5N2+ 1 129.0447 2.2
131.0605 C8H7N2+ 1 131.0604 0.81
144.0563 C8H6N3+ 2 144.0556 4.77
145.0767 C9H9N2+ 1 145.076 4.73
146.0714 C8H8N3+ 1 146.0713 1.08
147.0669 C7H7N4+ 1 147.0665 2.35
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
51.0229 1056306.4 74
52.0182 1456978.2 102
53.0023 336776.6 23
53.0387 528613.4 37
54.0338 7988727 561
55.0416 498208.7 35
65.0386 2120720.8 149
67.0544 509518.8 35
68.0368 1973632.9 138
69.0449 924154.2 64
77.0386 4525037 318
78.0341 479088.8 33
78.0465 485783.1 34
79.0292 814890.5 57
79.0417 401689.3 28
79.0542 575133.2 40
80.0496 1007485.2 70
81.0447 14214637 999
83.0478 743386 52
89.0386 1384035.6 97
90.0338 322118.8 22
91.0541 1400524.1 98
92.0496 1819133.1 127
93.0573 552902.6 38
94.053 1461811.6 102
94.0651 1764597 124
95.0491 1383739.2 97
96.0558 670711.3 47
102.0335 329143.7 23
103.0544 687634.6 48
104.0495 2427644.2 170
105.0448 2558438.2 179
106.0402 935420.8 65
106.0528 680314.5 47
109.051 874168.2 61
114.0337 599182.4 42
116.0494 2044085.4 143
117.0449 432887.1 30
118.0653 594149.1 41
120.056 1205459 84
123.0666 1805070.5 126
128.0491 1715929.8 120
129.045 1762131.5 123
131.0605 1230814.4 86
144.0563 663203 46
145.0767 493639.3 34
146.0714 640950.8 45
147.0669 2350480.8 165
//
