ACCESSION: MSBNK-UFZ-WANA273013D9F1PH
RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Torasemide
CH$NAME: Torsemide
CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20N4O3S
CH$EXACT_MASS: 348.1256115
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1
CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
CH$LINK: CAS
56211-40-6
CH$LINK: CHEBI
9637
CH$LINK: KEGG
D00382
CH$LINK: PUBCHEM
CID:41781
CH$LINK: INCHIKEY
NGBFQHCMQULJNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38123
CH$LINK: COMPTOX
DTXSID2023690
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.465 min
MS$FOCUSED_ION: BASE_PEAK 245.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41515252
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-03di-0490000000-a1d3be5c19fa97e85df0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0601 C7H8NO+ 1 122.06 0.33
125.0168 C5H5N2S+ 1 125.0168 -0.05
126.0006 C5H4NOS+ 1 126.0008 -1.53
128.0164 C5H6NOS+ 1 128.0165 -0.49
137.0168 C6H5N2S+ 1 137.0168 -0.06
153.0117 C6H5N2OS+ 1 153.0117 -0.37
168.0682 C11H8N2+ 3 168.0682 -0.02
182.0839 C12H10N2+ 3 182.0838 0.48
183.0917 C12H11N2+ 3 183.0917 0.24
184.0949 C7H12N4O2+ 1 184.0955 -3.35
185.0711 C11H9N2O+ 2 185.0709 0.8
191.0638 C10H11N2S+ 1 191.0637 0.23
198.0788 C12H10N2O+ 2 198.0788 0.34
199.0867 C12H11N2O+ 2 199.0866 0.58
201.0483 C11H9N2S+ 1 201.0481 0.78
214.0737 C12H10N2O2+ 1 214.0737 0.18
219.0587 C11H11N2OS+ 1 219.0587 0.18
229.0429 C12H9N2OS+ 1 229.043 -0.55
230.0509 C12H10N2OS+ 1 230.0508 0.39
247.0536 C12H11N2O2S+ 1 247.0536 0.22
264.0801 C12H14N3O2S+ 1 264.0801 0.04
265.0839 C15H11N3O2+ 1 265.0846 -2.72
290.0594 C13H12N3O3S+ 1 290.0594 0.19
291.0626 C16H9N3O3+ 1 291.0638 -4.32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
122.0601 29086.1 20
125.0168 125498.1 90
126.0006 7429.2 5
128.0164 4688 3
137.0168 10227.9 7
153.0117 7243.9 5
168.0682 42739.8 30
182.0839 16381 11
183.0917 504359.3 363
184.0949 17347.6 12
185.0711 7724.5 5
191.0638 22358.7 16
198.0788 55600.4 40
199.0867 50418.2 36
201.0483 42533.7 30
214.0737 7325.8 5
219.0587 132929.4 95
229.0429 16398 11
230.0509 74599 53
247.0536 118128.3 85
264.0801 1385535.9 999
265.0839 52861.6 38
290.0594 178625.3 128
291.0626 5714.3 4
//