ACCESSION: MSBNK-UFZ-WANA2730155BE0PH
RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0950000000-032b25c8823801c45393
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0601 C7H8NO+ 1 122.06 0.39
  125.0168 C5H5N2S+ 1 125.0168 0.31
  126.0008 C5H4NOS+ 1 126.0008 -0.19
  128.0166 C5H6NOS+ 1 128.0165 0.83
  137.0168 C6H5N2S+ 1 137.0168 0.27
  153.0119 C6H5N2OS+ 1 153.0117 0.93
  168.0683 C11H8N2+ 3 168.0682 0.52
  171.0926 C5H17NO3S+ 1 171.0924 1.48
  182.084 C12H10N2+ 3 182.0838 0.98
  183.0918 C12H11N2+ 3 183.0917 0.57
  184.0947 C7H12N4O2+ 1 184.0955 -4.09
  185.071 C11H9N2O+ 2 185.0709 0.14
  191.0638 C10H11N2S+ 1 191.0637 0.39
  198.0789 C12H10N2O+ 2 198.0788 0.81
  199.0867 C12H11N2O+ 2 199.0866 0.58
  201.0482 C11H9N2S+ 1 201.0481 0.7
  214.0737 C12H10N2O2+ 1 214.0737 -0.04
  219.0588 C11H11N2OS+ 1 219.0587 0.53
  229.0433 C12H9N2OS+ 1 229.043 1.18
  230.0509 C12H10N2OS+ 1 230.0508 0.45
  247.0537 C12H11N2O2S+ 1 247.0536 0.46
  264.0803 C12H14N3O2S+ 2 264.0801 0.5
  265.0842 C15H11N3O2+ 1 265.0846 -1.46
  290.0595 C13H12N3O3S+ 1 290.0594 0.51
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  122.0601 15347.8 28
  125.0168 98793 182
  126.0008 4530.7 8
  128.0166 2781.3 5
  137.0168 10332.7 19
  153.0119 5083.6 9
  168.0683 124576.1 229
  171.0926 2352.7 4
  182.084 38143.2 70
  183.0918 541991.1 999
  184.0947 5226.1 9
  185.071 7228.9 13
  191.0638 23452 43
  198.0789 37643.7 69
  199.0867 38576.2 71
  201.0482 31604.1 58
  214.0737 4746.1 8
  219.0588 68794 126
  229.0433 12229.8 22
  230.0509 59553.6 109
  247.0537 55663.8 102
  264.0803 286004.7 527
  265.0842 2558.3 4
  290.0595 32554.6 60
//