ACCESSION: MSBNK-Eawag-EQ01142807
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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-0900000000-89f784ae9668a3ac4f58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.13
67.0418 C4H5N+ 1 67.0417 2.14
75.0231 C6H3+ 1 75.0229 2.81
77.0383 C6H5+ 1 77.0386 -3.4
78.0337 C5H4N+ 1 78.0338 -2.09
79.0415 C5H5N+ 1 79.0417 -1.82
81.0446 C4H5N2+ 1 81.0447 -1.65
89.0385 C7H5+ 1 89.0386 -0.54
90.0462 C7H6+ 1 90.0464 -2.29
91.0542 C7H7+ 1 91.0542 -0.39
113.0386 C9H5+ 1 113.0386 0.55
114.0339 C8H4N+ 1 114.0338 0.26
114.0464 C9H6+ 1 114.0464 -0.1
115.0542 C9H7+ 1 115.0542 -0.54
116.0493 C8H6N+ 2 116.0495 -1.93
117.0573 C8H7N+ 1 117.0573 0.39
128.0492 C9H6N+ 2 128.0495 -1.99
129.0443 C8H5N2+ 2 129.0447 -3
129.0568 CH11N3O2S+ 2 129.0566 1.55
130.0648 C9H8N+ 2 130.0651 -2.16
137.0169 C6H5N2S+ 1 137.0168 0.99
140.0494 C10H6N+ 2 140.0495 -0.53
141.0447 C9H5N2+ 3 141.0447 0.05
141.0572 C10H7N+ 2 141.0573 -0.83
142.0523 C9H6N2+ 2 142.0525 -1.44
142.0651 C10H8N+ 2 142.0651 -0.49
155.0603 C10H7N2+ 2 155.0604 -0.76
166.0526 C11H6N2+ 3 166.0525 0.46
167.0603 C11H7N2+ 3 167.0604 -0.71
168.0682 C11H8N2+ 3 168.0682 -0.24
169.0759 C11H9N2+ 3 169.076 -0.5
183.0555 C5H13NO4S+ 3 183.056 -2.86
185.0709 C11H9N2O+ 3 185.0709 0.02
187.0321 C10H7N2S+ 1 187.0324 -1.72
213.066 C12H9N2O2+ 3 213.0659 0.47
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 4704074 41
67.0418 1431355.1 12
75.0231 1347315.8 11
77.0383 962516.6 8
78.0337 1916892.2 16
79.0415 1138439.2 9
81.0446 1290950.2 11
89.0385 9255802 80
90.0462 3034205.2 26
91.0542 1424356.2 12
113.0386 6341556 55
114.0339 2419430.5 21
114.0464 8379527 73
115.0542 114569736 999
116.0493 11418222 99
117.0573 8042388.5 70
128.0492 4071924.8 35
129.0443 1895722.2 16
129.0568 1646978.9 14
130.0648 1465465.2 12
137.0169 1128536.1 9
140.0494 54730208 477
141.0447 1267735.1 11
141.0572 15763212 137
142.0523 3098164.2 27
142.0651 6018097.5 52
155.0603 5683263 49
166.0526 10363676 90
167.0603 24257554 211
168.0682 47575968 414
169.0759 21515248 187
183.0555 2279415 19
185.0709 961570.6 8
187.0321 1682079.9 14
213.066 3640165 31
//
