ACCESSION: MSBNK-CASMI_2016-SM819202
RECORD_TITLE: Torasemide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8192

CH$NAME: Torasemide
CH$NAME: N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N`-propan-2-ylcarbamimidate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀N₄O₃S
CH$EXACT_MASS: 348.12561
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.525 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 349.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-0390000000-314819093d7d5a1f48f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 1.11
  81.0448 C4H5N2+ 1 81.0447 1.19
  94.0651 C6H8N+ 1 94.0651 -0.1
  98.006 C4H4NS+ 1 98.0059 0.88
  122.0601 C7H8NO+ 1 122.06 0.39
  125.0168 C5H5N2S+ 1 125.0168 0.34
  126.0009 C5H4NOS+ 1 126.0008 0.63
  126.0245 C5H6N2S+ 1 126.0246 -0.75
  128.0164 C5H6NOS+ 1 128.0165 -0.1
  129.0698 C10H9+ 2 129.0699 -0.54
  137.0168 C6H5N2S+ 1 137.0168 0.05
  153.0117 C6H5N2OS+ 1 153.0117 0.03
  156.0808 C11H10N+ 3 156.0808 0.22
  168.0682 C11H8N2+ 3 168.0682 0.28
  169.0761 C11H9N2+ 3 169.076 0.57
  176.0404 C9H8N2S+ 1 176.0403 0.78
  181.076 C12H9N2+ 3 181.076 -0.41
  182.084 C12H10N2+ 3 182.0838 0.7
  183.0918 C12H11N2+ 3 183.0917 0.63
  184.0632 C11H8N2O+ 2 184.0631 0.36
  185.0711 C11H9N2O+ 2 185.0709 0.63
  186.0789 C11H10N2O+ 2 186.0788 0.56
  191.0638 C10H11N2S+ 1 191.0637 0.19
  198.0789 C12H10N2O+ 2 198.0788 0.6
  199.0867 C12H11N2O+ 2 199.0866 0.39
  201.0482 C11H9N2S+ 1 201.0481 0.3
  202.056 C11H10N2S+ 1 202.0559 0.17
  204.035 C10H8N2OS+ 1 204.0352 -1.09
  205.0431 C10H9N2OS+ 1 205.043 0.43
  214.0737 C12H10N2O2+ 1 214.0737 0.16
  219.0588 C11H11N2OS+ 1 219.0587 0.51
  229.0431 C12H9N2OS+ 1 229.043 0.32
  230.051 C12H10N2OS+ 1 230.0508 0.61
  232.0299 C11H8N2O2S+ 1 232.0301 -0.83
  247.0537 C12H11N2O2S+ 1 247.0536 0.62
  264.0803 C12H14N3O2S+ 2 264.0801 0.53
  290.0595 C13H12N3O3S+ 1 290.0594 0.36
  349.1331 C16H21N4O3S+ 1 349.1329 0.67
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  67.0417 319859.7 1
  81.0448 229399.5 1
  94.0651 224588 1
  98.006 380593.3 1
  122.0601 2349924 11
  125.0168 12009925 58
  126.0009 720943.6 3
  126.0245 450991.7 2
  128.0164 266473.1 1
  129.0698 336528.9 1
  137.0168 1189038.5 5
  153.0117 728769.8 3
  156.0808 647835.6 3
  168.0682 13318481 64
  169.0761 435114.6 2
  176.0404 221886.8 1
  181.076 828494.1 4
  182.084 4053124.8 19
  183.0918 41566860 200
  184.0632 230207.4 1
  185.0711 962363.8 4
  186.0789 315746.8 1
  191.0638 3605623 17
  198.0789 4691633 22
  199.0867 4902268.5 23
  201.0482 3771353.8 18
  202.056 254957.8 1
  204.035 251573.7 1
  205.0431 228112.1 1
  214.0737 607764.9 2
  219.0588 8905044 43
  229.0431 1793226.4 8
  230.051 7987967.5 38
  232.0299 218029.5 1
  247.0537 7111539.5 34
  264.0803 206847344 999
  290.0595 41099956 198
  349.1331 28671066 138
//