ACCESSION: MSBNK-Eawag-EQ01152953
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-391
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.137 min
MS$FOCUSED_ION: BASE_PEAK 363.113
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1132
MS$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: splash10-004i-0090000000-399c5290f1f5e631cd83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9753 CHOS- 1 60.9754 -1.54
77.9655 NO2S- 1 77.9655 -0.85
92.0379 C5H4N2- 1 92.038 -1.3
93.0459 C5H5N2- 1 93.0458 0.36
108.0328 C5H4N2O- 1 108.0329 -0.69
121.0536 C7H7NO- 2 121.0533 2.17
125.0181 C5H5N2S- 1 125.0179 1.74
150.997 C6H3N2OS- 1 150.9972 -0.86
156.0001 C5H4N2O2S- 2 155.9999 0.98
168.0568 C10H6N3- 2 168.0567 0.29
181.0647 C11H7N3- 2 181.0645 0.75
182.0721 C11H8N3- 1 182.0724 -1.42
184.0883 C11H10N3- 2 184.088 1.27
193.0651 C12H7N3- 3 193.0645 2.72
194.0725 C6H14N2O3S- 2 194.0731 -3.05
197.0736 C6H15NO4S- 1 197.0727 4.33
199.088 C12H11N2O- 3 199.0877 1.5
210.0674 C12H8N3O- 2 210.0673 0.44
211.0751 C12H9N3O- 2 211.0751 0.01
212.029 C11H6N3S- 1 212.0288 0.84
212.0828 C12H10N3O- 2 212.0829 -0.84
231.0477 C11H9N3OS- 2 231.0472 2.33
242.0396 C14H10O2S- 2 242.0407 -4.54
260.0496 C12H10N3O2S- 1 260.0499 -1.33
278.0606 C12H12N3O3S- 2 278.0605 0.37
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
60.9753 173857.2 5
77.9655 203080.4 6
92.0379 149407.3 4
93.0459 183860.5 5
108.0328 429756.8 13
121.0536 142399.1 4
125.0181 75589.2 2
150.997 237305.8 7
156.0001 783814.6 24
168.0568 90696.4 2
181.0647 113949.2 3
182.0721 146349.4 4
184.0883 210482.4 6
193.0651 91459.5 2
194.0725 1267105.2 39
197.0736 96764.1 2
199.088 122926.4 3
210.0674 103614.1 3
211.0751 1997017.6 61
212.029 94107.1 2
212.0828 1061124.1 32
231.0477 82679 2
242.0396 107469.1 3
260.0496 588664.6 18
278.0606 32334434 999
//
