ACCESSION: MSBNK-Athens_Univ-AU236506
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; CE: Ramp 22.6-33.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2365
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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.6-33.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.666 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 430.2592
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03di-0190000000-53118a7d39282e4b16c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0157 C5H5N2S+ 4 125.0168 -8.7
168.0673 C3H12N4O2S+ 5 168.0675 -1.39
182.0824 C4H14N4O2S+ 5 182.0832 -4.19
183.0908 C9H13NO3+ 6 183.089 9.76
184.0932 C8[13]CH13NO3+ 1 184.0929 1.8
191.0626 C10H11N2S+ 4 191.0637 -6.02
198.0777 C4H14N4O3S+ 4 198.0781 -1.98
199.0855 C4H15N4O3S+ 4 199.0859 -2.02
201.0478 C11H9N2S+ 4 201.0481 -1.51
219.0579 C11H11N2OS+ 3 219.0587 -3.61
220.0616 C10[13]CH11N2OS+ 1 220.0626 -4.5
229.0432 C12H9N2OS+ 4 229.043 0.64
230.05 C12H10N2OS+ 3 230.0508 -3.59
247.053 C12H11N2O2S+ 2 247.0536 -2.52
248.056 C11[13]CH11N2O2S+ 1 248.0575 -5.89
264.0801 C12H14N3O2S+ 3 264.0801 0.08
265.0828 C11[13]CH14N3O2S+ 1 265.084 -4.52
266.0763 C12H14N3O2[34]S+ 1 266.0765 -0.81
267.0796 C12H15N2O3S+ 3 267.0798 -0.75
290.0594 C13H12N3O3S+ 3 290.0594 0.02
291.0616 C12[13]CH12N3O3S+ 1 291.0633 -5.73
292.0567 C13H12N3O3[34]S+ 1 292.0557 3.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
125.0157 8272 26
168.0673 8864 28
182.0824 2708 8
183.0908 54836 176
184.0932 7100 22
191.0626 2516 8
198.0777 6048 19
199.0855 7364 23
201.0478 4648 14
219.0579 14524 46
220.0616 1792 5
229.0432 1660 5
230.05 10948 35
247.053 14664 47
248.056 1816 5
264.0801 310840 999
265.0828 68420 219
266.0763 15772 50
267.0796 1824 5
290.0594 64416 207
291.0616 7992 25
292.0567 2644 8
//
