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MassBank Record: AU236560

Torasemide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU236560
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.187 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 347.1169
MS$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$SPLASH: splash10-01ot-0960000000-b697e07efb1eceb9ff3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.9964 C6H3N2OS- 2 150.9972 -5.2
  155.999 C5H4N2O2S- 3 155.9999 -6
  181.0743 C9H11NO3- 5 181.0744 -0.77
  182.0725 C11H8N3- 5 182.0724 0.85
  183.0913 C4H15N4O2S- 5 183.0921 -4.66
  194.0728 C6H14N2O3S- 6 194.0731 -1.57
  195.0785 C9H11N2O3- 4 195.0775 4.8
  196.0865 C12H10N3- 4 196.088 -7.81
  197.0901 C11[13]CH10N3- 1 197.0908 -3.51
  198.103 C12H12N3- 5 198.1037 -3.49
  199.1027 C11[13]CH12N3- 1 199.1065 -18.96
  210.067 C12H8N3O- 4 210.0673 -1.29
  226.0445 C12H8N3S- 5 226.0444 0.19
  228.0731 C13H12N2S- 5 228.0727 2.07
  243.047 C12H9N3OS- 4 243.0472 -0.92
  244.0528 C15H6N3O- 3 244.0516 4.93
  262.065 C15H8N3O2- 3 262.0622 10.76
  263.0673 C14[13]CH8N3O2- 1 263.065 8.82
  264.0668 C16H10NO3- 5 264.0666 0.83
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  150.9964 416 81
  155.999 596 117
  181.0743 1660 326
  182.0725 584 114
  183.0913 1016 199
  194.0728 736 144
  195.0785 3448 677
  196.0865 2624 515
  197.0901 344 67
  198.103 2004 393
  199.1027 356 69
  210.067 688 135
  226.0445 572 112
  228.0731 364 71
  243.047 400 78
  244.0528 588 115
  262.065 5084 999
  263.0673 1336 262
  264.0668 368 72
//

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