ACCESSION: MSBNK-Eawag-EQ314552
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 NEGATIVE
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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 347.1184
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1183
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$SPLASH: splash10-03di-0090000000-00cc7369c05298ea1c97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.9754 CHOS- 1 60.9754 0.18
  77.9655 NO2S- 1 77.9655 -0.81
  92.038 C5H4N2- 1 92.038 -0.29
  93.0457 C5H5N2- 1 93.0458 -1.31
  108.033 C5H4N2O- 1 108.0329 0.82
  150.9971 C6H3N2OS- 1 150.9972 -0.18
  156 C5H4N2O2S- 2 155.9999 0.53
  181.0759 C4H13N4O2S- 1 181.0765 -3.09
  183.0926 C4H15N4O2S- 3 183.0921 2.67
  195.08 C12H9N3- 2 195.0802 -0.75
  196.088 C12H10N3- 2 196.088 -0.21
  198.1036 C12H12N3- 2 198.1037 -0.11
  210.0671 C12H8N3O- 1 210.0673 -0.93
  226.0443 C12H8N3S- 1 226.0444 -0.67
  244.0551 C12H10N3OS- 1 244.055 0.42
  262.0655 C12H12N3O2S- 1 262.0656 -0.27
  288.0443 C13H10N3O3S- 1 288.0448 -1.83
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.9754 230689.2 2
  77.9655 206987.4 1
  92.038 134238.5 1
  93.0457 186178.4 1
  108.033 317994.7 3
  150.9971 111346 1
  156 427493.8 4
  181.0759 335339.6 3
  183.0926 125923.2 1
  195.08 1399896.4 13
  196.088 1710008.5 16
  198.1036 424369.2 4
  210.0671 201882.6 1
  226.0443 223772.1 2
  244.0551 766975 7
  262.0655 105076770.5 999
  288.0443 217578 2
//