ACCESSION: MSBNK-Eawag-EQ01142804
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0960000000-8967fa576ecf8dce1fee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.0061 C4H4NS+ 1 98.0059 1.89
115.0542 C9H7+ 1 115.0542 0.13
125.0164 C5H5N2S+ 1 125.0168 -2.81
126.001 C5H4NOS+ 1 126.0008 1.34
128.0165 C5H6NOS+ 1 128.0165 0.23
142.065 C10H8N+ 2 142.0651 -0.71
143.06 C9H7N2+ 2 143.0604 -2.59
152.0338 C7H6NO3+ 1 152.0342 -2.96
167.0603 C11H7N2+ 3 167.0604 -0.71
168.0682 C11H8N2+ 3 168.0682 0.03
169.076 C11H9N2+ 3 169.076 -0.23
170.0794 C6H10N4O2+ 1 170.0798 -2.58
171.0554 C10H7N2O+ 3 171.0553 0.48
175.0327 C9H7N2S+ 1 175.0324 1.25
183.0552 C5H13NO4S+ 3 183.056 -4.53
184.0633 C11H8N2O+ 3 184.0631 1.08
185.0707 C11H9N2O+ 2 185.0709 -1.46
187.0319 C10H7N2S+ 1 187.0324 -2.94
195.0541 C4H11N4O3S+ 1 195.0546 -2.64
203.0272 C10H7N2OS+ 1 203.0274 -1.03
205.0434 C10H9N2OS+ 1 205.043 1.75
211.0503 C12H7N2O2+ 3 211.0502 0.39
213.0658 C12H9N2O2+ 3 213.0659 -0.46
216.0357 C11H8N2OS+ 1 216.0352 2.41
228.0528 C12H8N2O3+ 2 228.0529 -0.49
229.0607 C12H9N2O3+ 2 229.0608 -0.21
231.0228 C11H7N2O2S+ 1 231.0223 2.08
259.0172 C12H7N2O3S+ 1 259.0172 -0.05
260.0249 C12H8N2O3S+ 1 260.025 -0.56
277.0278 C12H9N2O4S+ 1 277.0278 0.31
294.0543 C12H12N3O4S+ 2 294.0543 -0.06
320.0341 C13H10N3O5S+ 1 320.0336 1.81
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
98.0061 1117707.4 7
115.0542 5658586 38
125.0164 7756919 52
126.001 2882994.2 19
128.0165 748802.9 5
142.065 4912872 33
143.06 1351073 9
152.0338 3976349.2 27
167.0603 19563700 133
168.0682 14580912 99
169.076 146478208 999
170.0794 876069.2 5
171.0554 1589566.2 10
175.0327 3946252.5 26
183.0552 4989883 34
184.0633 2170706.8 14
185.0707 3717144.8 25
187.0319 7886119.5 53
195.0541 10177071 69
203.0272 9135919 62
205.0434 2759916.8 18
211.0503 18757556 127
213.0658 31678914 216
216.0357 2173066 14
228.0528 10147588 69
229.0607 13834651 94
231.0228 6892226.5 47
259.0172 21732896 148
260.0249 5111044.5 34
277.0278 8581202 58
294.0543 42775696 291
320.0341 2676921 18
//
