ACCESSION: MSBNK-Eawag-EQ01142806
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-014i-0900000000-e8cdb47e7ee5ca271ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.6
67.0418 C4H5N+ 1 67.0417 1.8
81.0449 C4H5N2+ 1 81.0447 1.65
98.006 C4H4NS+ 1 98.0059 0.96
115.0542 C9H7+ 1 115.0542 -0.27
116.0493 C8H6N+ 2 116.0495 -1.54
117.0573 C8H7N+ 1 117.0573 -0.33
125.0166 C5H5N2S+ 1 125.0168 -1.65
128.0496 C9H6N+ 2 128.0495 1.22
130.0655 C9H8N+ 2 130.0651 2.77
137.017 C6H5N2S+ 1 137.0168 1.33
140.0494 C10H6N+ 2 140.0495 -0.42
141.0574 C10H7N+ 2 141.0573 0.68
142.0652 C10H8N+ 3 142.0651 0.37
143.0609 C9H7N2+ 2 143.0604 3.38
148.0222 C8H6NS+ 2 148.0215 4.24
155.0606 C10H7N2+ 2 155.0604 1.41
167.0604 C11H7N2+ 3 167.0604 -0.07
168.0682 C11H8N2+ 3 168.0682 -0.24
169.076 C11H9N2+ 3 169.076 0.14
171.0559 C10H7N2O+ 2 171.0553 3.33
175.032 C9H7N2S+ 1 175.0324 -2.42
183.0555 C5H13NO4S+ 3 183.056 -2.78
184.0629 C11H8N2O+ 3 184.0631 -1.15
187.0321 C10H7N2S+ 1 187.0324 -1.97
203.0281 C10H7N2OS+ 1 203.0274 3.48
212.059 C12H8N2O2+ 2 212.058 4.43
213.066 C12H9N2O2+ 3 213.0659 0.54
228.0537 C12H8N2O3+ 1 228.0529 3.19
229.0614 C12H9N2O3+ 1 229.0608 2.59
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0386 2037012.6 23
67.0418 1491019 16
81.0449 1686467 19
98.006 2040043.8 23
115.0542 75881968 864
116.0493 5275087 60
117.0573 2232491.2 25
125.0166 2320194 26
128.0496 1682377.2 19
130.0655 1064011.8 12
137.017 1119516.1 12
140.0494 21129014 240
141.0574 4513259 51
142.0652 18317976 208
143.0609 2202519.8 25
148.0222 1192112.1 13
155.0606 2994979.5 34
167.0604 49252576 560
168.0682 65712120 748
169.076 87728976 999
171.0559 2101800.8 23
175.032 5933606 67
183.0555 11010000 125
184.0629 2176482.5 24
187.0321 5601115 63
203.0281 2125678 24
212.059 1445880.4 16
213.066 18737556 213
228.0537 2557606.8 29
229.0614 2661064 30
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