ACCESSION: MSBNK-Athens_Univ-AU236503
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.679 min
AC$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$SPLASH: splash10-03di-0190000000-efe7a4dbccec77e098b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.016 C5H5N2S+ 3 125.0168 -6.5
168.067 C3H12N4O2S+ 5 168.0675 -3.26
182.0828 C4H14N4O2S+ 6 182.0832 -2.09
183.0905 C12H11N2+ 6 183.0917 -6.45
184.0942 C11[13]CH11N2+ 1 184.0956 -7.64
198.0773 C4H14N4O3S+ 4 198.0781 -3.93
199.0852 C4H15N4O3S+ 4 199.0859 -3.49
201.0475 C11H9N2S+ 4 201.0481 -3.06
219.0581 C11H11N2OS+ 3 219.0587 -2.68
229.0425 C12H9N2OS+ 4 229.043 -2.04
230.0501 C12H10N2OS+ 3 230.0508 -3.4
247.0528 C12H11N2O2S+ 2 247.0536 -3.21
248.0562 C11[13]CH11N2O2S+ 1 248.0575 -5.19
264.0798 C12H14N3O2S+ 3 264.0801 -1.13
265.0823 C11[13]CH14N3O2S+ 1 265.084 -6.34
266.0767 C12H14N3O2[34]S+ 1 266.0765 0.93
290.0589 C13H12N3O3S+ 3 290.0594 -1.75
291.0618 C12[13]CH12N3O3S+ 1 291.0633 -5.23
292.0582 C13H12N3O3[34]S+ 1 292.0557 8.36
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
125.016 5968 19
168.067 7004 22
182.0828 2348 7
183.0905 39116 126
184.0942 5144 16
198.0773 5140 16
199.0852 4864 15
201.0475 3356 10
219.0581 12084 39
229.0425 1672 5
230.0501 7424 23
247.0528 14624 47
248.0562 1672 5
264.0798 309084 999
265.0823 39856 128
266.0767 12012 38
290.0589 40276 130
291.0618 5740 18
292.0582 1792 5
//
