ACCESSION: MSBNK-Eawag-EQ01152903
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QFT; MS2; CE: 45%; 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 11529
CH$NAME: Hydroxytorasemide
CH$NAME: Torasemide metabolite M1
CH$NAME: 1-[4-[3-(hydroxymethyl)anilino]pyridin-3-yl]sulfonyl-3-propan-2-ylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N4O4S
CH$EXACT_MASS: 364.1205261
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)CO
CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
CH$LINK: CHEBI
155897
CH$LINK: PUBCHEM
CID:14475217
CH$LINK: INCHIKEY
WCYVLAMJCQZUCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29790247
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.126 min
MS$FOCUSED_ION: BASE_PEAK 365.1276
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1278
MS$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: splash10-001i-0190000000-69c20cf687578750c22d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0167 C5H5N2S+ 1 125.0168 -0.55
138.0549 C7H8NO2+ 1 138.055 -0.54
152.0037 C6H4N2OS+ 1 152.0039 -1.26
153.0116 C6H5N2OS+ 1 153.0117 -0.64
169.0761 C11H9N2+ 3 169.076 0.23
181.0759 C12H9N2+ 3 181.076 -0.5
182.084 C12H10N2+ 3 182.0838 0.86
189.0479 C10H9N2S+ 1 189.0481 -1.19
197.0712 C12H9N2O+ 3 197.0709 1.3
214.0738 C12H10N2O2+ 2 214.0737 0.4
215.0817 C12H11N2O2+ 2 215.0815 0.97
216.0355 C11H8N2OS+ 1 216.0352 1.35
217.0431 C11H9N2OS+ 1 217.043 0.37
228.0346 C12H8N2OS+ 1 228.0352 -2.38
233.0381 C11H9N2O2S+ 1 233.0379 0.84
245.0382 C12H9N2O2S+ 1 245.0379 1.18
263.0485 C12H11N2O3S+ 1 263.0485 0
280.0751 C12H14N3O3S+ 2 280.075 0.27
306.0546 C13H12N3O4S+ 1 306.0543 0.88
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
125.0167 3898602.2 21
138.0549 977222.1 5
152.0037 2208325.5 12
153.0116 1056704.1 5
169.0761 13487308 76
181.0759 5998916.5 33
182.084 1895163.5 10
189.0479 1589929.8 8
197.0712 2844826 16
214.0738 2283862 12
215.0817 1659076.9 9
216.0355 1337781.2 7
217.0431 5687182.5 32
228.0346 607038.3 3
233.0381 8726012 49
245.0382 15920100 89
263.0485 3040759.8 17
280.0751 177273424 999
306.0546 22217398 125
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