ACCESSION: MSBNK-Eawag-EQ01154309
RECORD_TITLE: 3-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0udi-9200000000-ff7cedb38035ff3c1306
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.18
52.0181 C3H2N+ 1 52.0182 -1.03
53.0023 C3HO+ 1 53.0022 1.82
53.0386 C4H5+ 1 53.0386 1.16
54.0338 C3H4N+ 1 54.0338 0.4
55.0417 C3H5N+ 1 55.0417 1.42
65.0386 C5H5+ 1 65.0386 0.72
67.0545 C5H7+ 1 67.0542 3.58
68.037 C3H4N2+ 1 68.0369 1.77
69.0449 C3H5N2+ 1 69.0447 3.02
77.0386 C6H5+ 1 77.0386 -0.33
78.034 C5H4N+ 1 78.0338 2.02
79.0292 C4H3N2+ 1 79.0291 2.08
79.042 C5H5N+ 1 79.0417 4.65
80.0495 C5H6N+ 1 80.0495 0.45
81.0448 C4H5N2+ 1 81.0447 0.33
83.0478 C3H5N3+ 1 83.0478 -0.48
89.0386 C7H5+ 1 89.0386 -0.03
90.034 C6H4N+ 1 90.0338 1.98
91.0544 C7H7+ 1 91.0542 1.71
92.0498 C6H6N+ 1 92.0495 3.81
93.0572 C6H7N+ 1 93.0573 -0.72
94.0528 C5H6N2+ 1 94.0525 2.99
94.0651 C6H8N+ 1 94.0651 0.2
95.0493 C6H7O+ 1 95.0491 2.04
96.0552 C4H6N3+ 1 96.0556 -3.92
102.0342 C7H4N+ 1 102.0338 3.54
104.0493 C7H6N+ 1 104.0495 -1.69
105.0446 C6H5N2+ 1 105.0447 -1.49
106.0525 C6H6N2+ 1 106.0525 -0.23
109.0511 C4H5N4+ 1 109.0509 1.63
114.0337 C8H4N+ 1 114.0338 -0.88
116.0499 C8H6N+ 1 116.0495 3.72
117.057 C8H7N+ 1 117.0573 -2.48
119.0606 C7H7N2+ 1 119.0604 1.6
120.0558 C6H6N3+ 1 120.0556 1.57
128.0494 C9H6N+ 1 128.0495 -0.21
147.0668 C7H7N4+ 1 147.0665 2.04
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.0229 2762928.5 409
52.0181 2554336.8 378
53.0023 561122.8 83
53.0386 1116645.5 165
54.0338 6746429.5 999
55.0417 837100.8 123
65.0386 3686929 545
67.0545 676213.9 100
68.037 1138576.4 168
69.0449 377403.9 55
77.0386 4986348.5 738
78.034 1162016.1 172
79.0292 1140823.6 168
79.042 526398.8 77
80.0495 1070010.1 158
81.0448 4144219.8 613
83.0478 380155.5 56
89.0386 2078567.8 307
90.034 830063.5 122
91.0544 1139146.4 168
92.0498 1103443.9 163
93.0572 494145.5 73
94.0528 997024.4 147
94.0651 464411.5 68
95.0493 2026400.8 300
96.0552 314682.3 46
102.0342 682942.1 101
104.0493 1635254.4 242
105.0446 2782103.2 411
106.0525 657753.3 97
109.0511 386465.2 57
114.0337 356153.2 52
116.0499 798143.4 118
117.057 310091.5 45
119.0606 382804.4 56
120.0558 1308383 193
128.0494 370893.7 54
147.0668 1369384.4 202
//
