MassBank Record: MSBNK-Eawag-EQ01142802
ACCESSION: MSBNK-Eawag-EQ01142802
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 30%; 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 11428
CH$NAME: Torasemidecarboxylic acid
CH$NAME: Torsemide Carboxylic Acid
CH$NAME: 3-[[3-(propan-2-ylcarbamoylsulfamoyl)pyridin-4-yl]amino]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18N4O5S
CH$EXACT_MASS: 378.0997907
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O
CH$IUPAC: InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)
CH$LINK: CHEBI
155916
CH$LINK: PUBCHEM
CID:14475218
CH$LINK: INCHIKEY
PGPRBNDLCZQUST-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
48062317
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.459 min
MS$FOCUSED_ION: BASE_PEAK 379.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1071
MS$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: splash10-0006-0091000000-4cb0fbae73a39d4434ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
259.0172 C12H7N2O3S+ 1 259.0172 0.19
277.0275 C12H9N2O4S+ 1 277.0278 -0.79
294.0543 C12H12N3O4S+ 2 294.0543 0.04
320.0337 C13H10N3O5S+ 1 320.0336 0.38
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
259.0172 2345342.8 4
277.0275 838019.6 1
294.0543 480012704 999
320.0337 62346132 129
//
system version 2.2.8-SNAPSHOT