ACCESSION: MSBNK-Eawag-EQ01142805
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-0910000000-224498c79926e6e25d39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0416 C4H5N+ 1 67.0417 -0.02
81.0446 C4H5N2+ 1 81.0447 -1.37
98.0057 C4H4NS+ 1 98.0059 -2
115.0542 C9H7+ 1 115.0542 -0.07
116.0492 C8H6N+ 2 116.0495 -2.33
125.0167 C5H5N2S+ 1 125.0168 -0.79
128.0166 C5H6NOS+ 1 128.0165 0.94
137.0169 C6H5N2S+ 1 137.0168 0.55
140.0495 C10H6N+ 3 140.0495 0.34
142.0651 C10H8N+ 2 142.0651 -0.17
143.0603 C9H7N2+ 2 143.0604 -0.24
152.0345 C7H6NO3+ 1 152.0342 2.06
155.0604 C10H7N2+ 3 155.0604 0.23
167.0602 C11H7N2+ 2 167.0604 -0.9
168.0681 C11H8N2+ 3 168.0682 -0.69
169.076 C11H9N2+ 3 169.076 -0.41
170.0795 C6H10N4O2+ 1 170.0798 -2.04
171.055 C10H7N2O+ 2 171.0553 -1.48
175.0323 C9H7N2S+ 1 175.0324 -0.58
183.0551 C5H13NO4S+ 3 183.056 -4.78
185.0714 C11H9N2O+ 2 185.0709 2.49
187.0323 C10H7N2S+ 1 187.0324 -0.82
195.0548 C4H11N4O3S+ 2 195.0546 0.72
203.0268 C10H7N2OS+ 1 203.0274 -2.53
211.05 C12H7N2O2+ 3 211.0502 -1.12
212.0587 C12H8N2O2+ 2 212.058 3.06
213.0659 C12H9N2O2+ 3 213.0659 0.18
216.0354 C11H8N2OS+ 1 216.0352 0.93
228.0533 C12H8N2O3+ 2 228.0529 1.52
229.0609 C12H9N2O3+ 2 229.0608 0.59
231.0219 C11H7N2O2S+ 1 231.0223 -1.42
259.0176 C12H7N2O3S+ 1 259.0172 1.6
260.0253 C12H8N2O3S+ 1 260.025 1.2
277.0291 C12H9N2O4S+ 2 277.0278 4.94
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0416 927277 6
81.0446 855629.9 6
98.0057 1612591.9 11
115.0542 29911272 211
116.0492 1135633.1 8
125.0167 4667149.5 32
128.0166 1453278.6 10
137.0169 1522232.4 10
140.0495 5407045 38
142.0651 14492868 102
143.0603 2569424.2 18
152.0345 942562.5 6
155.0604 1731140.9 12
167.0602 40951356 289
168.0681 41573080 293
169.076 141425248 999
170.0795 1874233.5 13
171.055 2873033 20
175.0323 7950974.5 56
183.0551 9889298 69
185.0714 4459303.5 31
187.0323 7139194 50
195.0548 3058518.8 21
203.0268 5300347.5 37
211.05 5227382.5 36
212.0587 1569873.8 11
213.0659 21283554 150
216.0354 1028200.8 7
228.0533 6720472 47
229.0609 6341493.5 44
231.0219 2131855 15
259.0176 2846847.8 20
260.0253 2178812.5 15
277.0291 1509054.6 10
//
