ACCESSION: MSBNK-Eawag-EQ01154404
RECORD_TITLE: 4-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-0390000000-bdc6c33acafe4374a251
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0556 CH6N3+ 1 60.0556 -0.77
81.0447 C4H5N2+ 1 81.0447 0.05
110.0589 C4H6N4+ 1 110.0587 1.43
111.0661 C4H7N4+ 1 111.0665 -3.5
123.0665 C5H7N4+ 1 123.0665 -0.17
124.074 C5H8N4+ 1 124.0743 -2.61
158.0599 C10H8NO+ 1 158.06 -1.04
167.0703 C9H11O3+ 1 167.0703 -0.03
187.0978 C10H11N4+ 1 187.0978 0.11
188.1055 C10H12N4+ 1 188.1056 -0.77
215.0932 C11H11N4O+ 2 215.0927 2.1
216.1004 C11H12N4O+ 1 216.1006 -0.59
219.0875 C10H11N4O2+ 1 219.0877 -0.53
227.0929 C12H11N4O+ 1 227.0927 0.66
231.088 C11H11N4O2+ 2 231.0877 1.39
232.0955 C11H12N4O2+ 1 232.0955 0.21
233.1035 C11H13N4O2+ 2 233.1033 0.87
243.088 C12H11N4O2+ 1 243.0877 1.63
244.0958 C12H12N4O2+ 1 244.0955 1.32
245.1034 C12H13N4O2+ 1 245.1033 0.52
247.0823 C11H11N4O3+ 1 247.0826 -0.97
261.0983 C12H13N4O3+ 1 261.0982 0.41
262.1061 C12H14N4O3+ 1 262.106 0.13
277.1296 C13H17N4O3+ 1 277.1295 0.25
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
60.0556 136282.8 4
81.0447 1778041.9 57
110.0589 440240.5 14
111.0661 307298.8 9
123.0665 14975864 485
124.074 342020.9 11
158.0599 165468.4 5
167.0703 666234.7 21
187.0978 1081143.2 35
188.1055 1206366.4 39
215.0932 461377.8 14
216.1004 3725370 120
219.0875 2311588.8 74
227.0929 248457.2 8
231.088 661466.9 21
232.0955 2500678.5 81
233.1035 3580211.5 116
243.088 546533.7 17
244.0958 359928.4 11
245.1034 831758.1 26
247.0823 2120244.2 68
261.0983 30796992 999
262.1061 4054282 131
277.1296 3021333.2 98
//
