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MassBank Record: EQ314553

Torsemide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

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

ACCESSION: EQ314553
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-0490000000-60171fe07a2f255596e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.46
  60.9753 CHOS- 1 60.9754 -0.32
  63.9624 O2S- 1 63.9624 0.02
  77.9655 NO2S- 1 77.9655 0.09
  79.9574 O3S- 1 79.9574 0.46
  91.0302 C5H3N2- 1 91.0302 -0.02
  92.038 C5H4N2- 1 92.038 -0.4
  93.0458 C5H5N2- 1 93.0458 -0.02
  105.0584 C7H7N- 1 105.0584 0.12
  108.0329 C5H4N2O- 1 108.0329 0.27
  120.9993 C6H3NS- 1 120.9992 1.09
  123.0022 C5H3N2S- 1 123.0022 -0.18
  135.0023 C6H3N2S- 1 135.0022 0.57
  150.9971 C6H3N2OS- 1 150.9972 -0.11
  154.9922 C5H3N2O2S- 1 154.9921 1.08
  155.9999 C5H4N2O2S- 2 155.9999 0.28
  169.0202 C7H7NO2S- 1 169.0203 -0.46
  170.0721 C10H8N3- 1 170.0724 -1.83
  181.0647 C11H7N3- 2 181.0645 1.07
  181.077 C4H13N4O2S- 3 181.0765 2.65
  182.0725 C11H8N3- 2 182.0724 0.6
  183.0926 C4H15N4O2S- 3 183.0921 2.78
  192.0572 C6H12N2O3S- 3 192.0574 -1.15
  194.0724 C12H8N3- 2 194.0724 -0.06
  195.0801 C12H9N3- 2 195.0802 -0.34
  196.088 C12H10N3- 2 196.088 -0.31
  198.1036 C12H12N3- 2 198.1037 -0.56
  199.0332 C11H7N2S- 1 199.0335 -1.72
  199.0878 C12H11N2O- 2 199.0877 0.37
  210.0672 C12H8N3O- 1 210.0673 -0.26
  224.0287 C12H6N3S- 1 224.0288 -0.32
  226.0444 C12H8N3S- 1 226.0444 -0.41
  227.0523 C12H9N3S- 1 227.0523 0.15
  243.0469 C12H9N3OS- 1 243.0472 -1.36
  244.0549 C12H10N3OS- 1 244.055 -0.27
  262.0655 C12H12N3O2S- 1 262.0656 -0.35
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.9757 138877.1 2
  60.9753 1327620.6 24
  63.9624 188975 3
  77.9655 1418432.1 26
  79.9574 146578.9 2
  91.0302 65347.1 1
  92.038 1486534.1 27
  93.0458 1195576.6 22
  105.0584 523053.4 9
  108.0329 3219482 59
  120.9993 96946.9 1
  123.0022 132413.7 2
  135.0023 146884.2 2
  150.9971 909356.5 16
  154.9922 215901.1 3
  155.9999 2766836.8 51
  169.0202 367400.1 6
  170.0721 64557.5 1
  181.0647 966486.3 17
  181.077 923135.5 17
  182.0725 358660.3 6
  183.0926 970595.4 17
  192.0572 101368.1 1
  194.0724 689147.9 12
  195.0801 7482815 138
  196.088 9798593.9 180
  198.1036 2633801 48
  199.0332 187831.5 3
  199.0878 65518.2 1
  210.0672 761519.6 14
  224.0287 156233.4 2
  226.0444 1437897.4 26
  227.0523 279697.8 5
  243.0469 343054.3 6
  244.0549 2099466.9 38
  262.0655 54097701.6 999
//

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