ACCESSION: MSBNK-Eawag-EQ01154307
RECORD_TITLE: 3-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0089-6900000000-9937fb04f3fa5a0bcf9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.31
60.0556 CH6N3+ 1 60.0556 0.25
65.0387 C5H5+ 1 65.0386 2.01
68.037 C3H4N2+ 1 68.0369 1.09
77.0387 C6H5+ 1 77.0386 1.36
78.0464 C6H6+ 1 78.0464 0.52
79.0292 C4H3N2+ 1 79.0291 1.4
81.0447 C4H5N2+ 1 81.0447 0.05
83.0479 C3H5N3+ 1 83.0478 0.99
91.0543 C7H7+ 1 91.0542 1.2
92.0495 C6H6N+ 1 92.0495 0.66
94.0525 C5H6N2+ 1 94.0525 -0.26
94.0652 C6H8N+ 1 94.0651 1.17
95.0492 C6H7O+ 1 95.0491 0.92
96.0558 C4H6N3+ 1 96.0556 1.96
103.0543 C8H7+ 1 103.0542 0.61
104.0497 C7H6N+ 1 104.0495 2.56
106.0399 C5H4N3+ 1 106.04 -0.93
107.0607 C6H7N2+ 1 107.0604 2.64
109.0512 C4H5N4+ 1 109.0509 2.68
110.0588 C4H6N4+ 1 110.0587 1.23
116.0496 C8H6N+ 1 116.0495 1.16
118.0654 C8H8N+ 1 118.0651 2.28
119.0607 C7H7N2+ 1 119.0604 2.5
121.0759 C7H9N2+ 1 121.076 -0.96
123.0441 C7H7O2+ 1 123.0441 0.49
123.0666 C5H7N4+ 1 123.0665 0.26
124.0739 C5H8N4+ 1 124.0743 -3.59
128.0494 C9H6N+ 1 128.0495 -0.8
129.0451 C8H5N2+ 1 129.0447 3.27
131.0597 C8H7N2+ 1 131.0604 -4.89
132.0447 C8H6NO+ 1 132.0444 2.14
135.0666 C6H7N4+ 1 135.0665 0.23
145.0759 C9H9N2+ 1 145.076 -1.16
146.0717 C8H8N3+ 1 146.0713 3.17
147.0667 C7H7N4+ 1 147.0665 1.41
148.0742 C7H8N4+ 1 148.0743 -0.75
149.0825 C7H9N4+ 1 149.0822 2.34
151.0394 C8H7O3+ 1 151.039 3.05
161.0827 C8H9N4+ 2 161.0822 3.57
170.0717 C10H8N3+ 1 170.0713 2.59
173.0829 C9H9N4+ 2 173.0822 3.92
185.0822 C10H9N4+ 1 185.0822 0.09
187.098 C10H11N4+ 1 187.0978 0.93
219.0881 C10H11N4O2+ 2 219.0877 2.05
231.0879 C11H11N4O2+ 2 231.0877 0.92
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
54.0338 4545392 196
60.0556 540110.4 23
65.0387 598991.4 25
68.037 2521378.2 109
77.0387 850550.9 36
78.0464 381263.8 16
79.0292 785520.6 33
81.0447 23093038 999
83.0479 1049893.2 45
91.0543 467395.2 20
92.0495 645072.1 27
94.0525 531914.4 23
94.0652 1071596.6 46
95.0492 503152.2 21
96.0558 630579.2 27
103.0543 639858.3 27
104.0497 1864986.2 80
106.0399 1788991.6 77
107.0607 384956 16
109.0512 1009588.3 43
110.0588 2637735.8 114
116.0496 1302492.2 56
118.0654 611806.1 26
119.0607 1220868.2 52
121.0759 986015.9 42
123.0441 1155961.9 50
123.0666 13014745 563
124.0739 1421189.4 61
128.0494 2128153 92
129.0451 787086.4 34
131.0597 1446320.5 62
132.0447 915361.3 39
135.0666 606958.8 26
145.0759 1745815.6 75
146.0717 2127433.5 92
147.0667 2054615.5 88
148.0742 5959606.5 257
149.0825 1117237.2 48
151.0394 722298.1 31
161.0827 1262013 54
170.0717 1820812 78
173.0829 845156.2 36
185.0822 404037.9 17
187.098 2644955.5 114
219.0881 812035.8 35
231.0879 345402.4 14
//
