ACCESSION: MSBNK-Athens_Univ-AU236559
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 NEGATIVE
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 7.163 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 347.1164
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-03di-0290000000-3676e123b9af4308dfac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.9959 C6H3N2OS- 2 150.9972 -8.32
  155.9991 C5H4N2O2S- 3 155.9999 -5.39
  181.0752 C9H11NO3- 5 181.0744 4.23
  183.0921 C4H15N4O2S- 6 183.0921 -0.28
  194.0697 C9H10N2O3- 4 194.0697 0.2
  195.0797 C12H9N3- 5 195.0802 -2.57
  196.086 C14H12O- 4 196.0894 -16.95
  197.0942 C13[13]CH12O- 1 197.0922 10.33
  198.1021 C9H14N2O3- 4 198.101 5.52
  210.0684 C14H10O2- 4 210.0686 -1.29
  226.0447 C12H8N3S- 5 226.0444 1.09
  228.0741 C14H12O3- 6 228.0792 -22.47
  228.0841 C14H12O3- 4 228.0792 21.46
  244.056 C14H12O2S- 4 244.0563 -1.49
  262.0641 C12H12N3O2S- 3 262.0656 -5.72
  263.0668 C11[13]CH12N3O2S- 1 263.0684 -5.89
  264.0619 C12H12N3O2[34]S- 1 264.0608 4.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  150.9959 544 17
  155.9991 980 31
  181.0752 700 22
  183.0921 448 14
  194.0697 504 16
  195.0797 3588 115
  196.086 3360 107
  197.0942 412 13
  198.1021 1308 42
  210.0684 860 27
  226.0447 612 19
  228.0741 536 17
  228.0841 320 10
  244.056 1352 43
  262.0641 31092 999
  263.0668 4756 152
  264.0619 1848 59
//