ACCESSION: MSBNK-Eawag-EQ01142808
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014l-2900000000-26d8f6be5238736adc98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.11
  63.0229 C5H3+ 1 63.0229 -0.93
  65.0385 C5H5+ 1 65.0386 -0.46
  67.0415 C4H5N+ 1 67.0417 -1.84
  75.0231 C6H3+ 1 75.0229 2.4
  77.0387 C6H5+ 1 77.0386 1.95
  78.0339 C5H4N+ 1 78.0338 0.46
  79.0418 C5H5N+ 1 79.0417 2.24
  87.023 C7H3+ 1 87.0229 0.6
  88.0308 C7H4+ 1 88.0308 0.54
  89.0385 C7H5+ 1 89.0386 -0.37
  90.0342 C6H4N+ 2 90.0338 4.44
  90.0464 C7H6+ 1 90.0464 -0.17
  91.054 C7H7+ 1 91.0542 -1.98
  101.0387 C8H5+ 1 101.0386 1.03
  102.0464 C8H6+ 1 102.0464 0.37
  113.0386 C9H5+ 1 113.0386 0.01
  114.0342 C8H4N+ 2 114.0338 2.87
  114.0466 C9H6+ 1 114.0464 1.57
  115.0429 C2H11O3S+ 1 115.0423 4.56
  115.0542 C9H7+ 1 115.0542 -0.54
  116.0495 C8H6N+ 1 116.0495 -0.16
  117.0572 C8H7N+ 1 117.0573 -0.46
  128.0495 C9H6N+ 1 128.0495 0.39
  129.0447 C8H5N2+ 2 129.0447 -0.4
  132.0573 C9H8O+ 1 132.057 2.58
  139.0416 C10H5N+ 2 139.0417 -0.55
  140.0495 C10H6N+ 3 140.0495 0.02
  141.0449 C9H5N2+ 2 141.0447 1.03
  141.0573 C10H7N+ 2 141.0573 -0.29
  142.0525 C9H6N2+ 2 142.0525 -0.69
  142.0653 C10H8N+ 2 142.0651 1.44
  166.0527 C11H6N2+ 3 166.0525 1.01
  167.0604 C11H7N2+ 3 167.0604 0.38
  168.0681 C11H8N2+ 3 168.0682 -0.42
  169.0761 C11H9N2+ 3 169.076 0.68
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.0229 1892214.4 24
  63.0229 9515770 125
  65.0385 11807982 155
  67.0415 1021635.9 13
  75.0231 3600224.5 47
  77.0387 2626322.2 34
  78.0339 2338288.5 30
  79.0418 1712871.8 22
  87.023 2131188.8 27
  88.0308 4666736.5 61
  89.0385 34282976 450
  90.0342 1498523.5 19
  90.0464 7003975 92
  91.054 1092504.4 14
  101.0387 2423746.8 31
  102.0464 862552.9 11
  113.0386 20531564 269
  114.0342 7722585 101
  114.0466 14393015 189
  115.0429 4012579.2 52
  115.0542 76048456 999
  116.0495 8410043 110
  117.0572 8311929.5 109
  128.0495 4312544.5 56
  129.0447 2684075.8 35
  132.0573 951005.6 12
  139.0416 3732324.8 49
  140.0495 49934352 655
  141.0449 1185128.4 15
  141.0573 12308887 161
  142.0525 2531103.5 33
  142.0653 2053198.1 26
  166.0527 8317815 109
  167.0604 9686048 127
  168.0681 13440840 176
  169.0761 4665738.5 61
//