ACCESSION: MSBNK-Eawag-EQ314502
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3145

CH$NAME: Torsemide
CH$NAME: SMR000466313
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: 348.12561
CH$SMILES: O=S(=O)(c2c(Nc1cc(ccc1)C)ccnc2)NC(=O)NC(C)C
CH$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: KEGG D00382
CH$LINK: PUBCHEM CID:41781
CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38123
CH$LINK: COMPTOX DTXSID2023690

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 349.1332
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03di-0090000000-d7326b2b38380cd06e26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0601 C7H8NO+ 1 122.06 0.41
  125.0169 C5H5N2S+ 1 125.0168 0.68
  168.0673 C3H12N4O2S+ 1 168.0675 -1.24
  182.084 C12H10N2+ 3 182.0838 0.72
  183.0914 C4H15N4O2S+ 2 183.091 1.79
  198.0788 C12H10N2O+ 2 198.0788 0.03
  199.0866 C12H11N2O+ 2 199.0866 0.2
  201.0487 C11H9N2S+ 1 201.0481 3.01
  219.0588 C11H11N2OS+ 1 219.0587 0.55
  230.051 C12H10N2OS+ 1 230.0508 0.54
  247.0537 C12H11N2O2S+ 1 247.0536 0.67
  264.0804 C12H14N3O2S+ 2 264.0801 0.97
  290.0596 C13H12N3O3S+ 1 290.0594 0.69
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  122.0601 1064277.8 1
  125.0169 4886898.3 5
  168.0673 2909921.8 3
  182.084 998342.7 1
  183.0914 16804939.6 17
  198.0788 2401359.3 2
  199.0866 2385129.5 2
  201.0487 2253834.8 2
  219.0588 8786018.3 9
  230.051 4926685.1 5
  247.0537 10355867.6 10
  264.0804 958585451.8 999
  290.0596 137880344 143
//