ACCESSION: MSBNK-Eawag-EQ01142809
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-03y0-7900000000-75beec0f4e36a90949ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.57
63.0229 C5H3+ 1 63.0229 -0.38
65.0386 C5H5+ 1 65.0386 0.01
75.023 C6H3+ 1 75.0229 0.37
77.0386 C6H5+ 1 77.0386 0.07
78.034 C5H4N+ 1 78.0338 2.12
79.0419 C5H5N+ 1 79.0417 3.2
87.023 C7H3+ 1 87.0229 1.22
88.0307 C7H4+ 1 88.0308 -0.93
89.0386 C7H5+ 1 89.0386 -0.2
90.0339 C6H4N+ 1 90.0338 0.88
90.0465 C7H6+ 1 90.0464 1.61
101.0387 C8H5+ 1 101.0386 1.26
102.0464 C8H6+ 1 102.0464 0.15
105.0446 C6H5N2+ 1 105.0447 -1.49
113.0385 C9H5+ 1 113.0386 -0.39
114.0341 C8H4N+ 2 114.0338 2.07
114.0466 C9H6+ 1 114.0464 1.78
115.0423 C2H11O3S+ 1 115.0423 -0.08
115.0541 C9H7+ 2 115.0542 -0.73
116.0497 C8H6N+ 2 116.0495 1.62
117.0574 C8H7N+ 1 117.0573 0.85
128.0493 C9H6N+ 2 128.0495 -1.28
129.0447 C8H5N2+ 1 129.0447 0.19
132.0573 C9H8O+ 1 132.057 2.35
139.0417 C10H5N+ 2 139.0417 0.55
140.0494 C10H6N+ 2 140.0495 -0.64
141.0572 C10H7N+ 2 141.0573 -0.4
142.0532 C9H6N2+ 2 142.0525 4.25
166.0528 C11H6N2+ 2 166.0525 1.75
167.0607 C11H7N2+ 2 167.0604 1.84
168.0683 C11H8N2+ 3 168.0682 0.39
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.0229 4338143.5 98
63.0229 26104690 591
65.0386 14709865 333
75.023 6940204 157
77.0386 3182558.8 72
78.034 1438862.9 32
79.0419 1087993.6 24
87.023 5911403.5 133
88.0307 9795400 222
89.0386 44071868 999
90.0339 2554200 57
90.0465 6500253 147
101.0387 1467663.5 33
102.0464 1313359.9 29
105.0446 700174.3 15
113.0385 24656998 558
114.0341 8936640 202
114.0466 9568508 216
115.0423 3525840.2 79
115.0541 33398916 757
116.0497 3290702 74
117.0574 3859690 87
128.0493 1843766 41
129.0447 1381045.8 31
132.0573 1241836.4 28
139.0417 2374367 53
140.0494 30943820 701
141.0572 4874448 110
142.0532 1309082.2 29
166.0528 5040693 114
167.0607 3646112.8 82
168.0683 3878060 87
//
