ACCESSION: MSBNK-Athens_Univ-AU236505
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2365

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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.640 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 430.259
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00lr-0900000000-46dfa20ba188a4650fbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.016 C5H5N2S+ 3 125.0168 -6.59
  126.0211 C8H2N2+ 4 126.0212 -1.42
  128.0611 C2H12N2O2S+ 3 128.0614 -2.59
  129.0687 C2H13N2O2S+ 3 129.0692 -4.43
  137.0166 C6H5N2S+ 3 137.0168 -1.55
  140.0482 C2H10N3O2S+ 5 140.0488 -4.25
  141.056 C2H11N3O2S+ 5 141.0566 -4.32
  153.011 C6H5N2OS+ 3 153.0117 -4.96
  154.0634 C8H10O3+ 5 154.0624 6.34
  155.0592 C2H11N4O2S+ 5 155.0597 -3.09
  156.0795 C3H14N3O2S+ 5 156.0801 -3.78
  167.0594 C3H11N4O2S+ 5 167.0597 -1.74
  168.0673 C11H8N2+ 5 168.0682 -5.47
  169.0709 C10[13]CH8N2+ 1 169.0721 -7.23
  170.0747 C9[13]C2H8N2+ 1 170.0755 -4.4
  171.0906 C3H15N4O2S+ 5 171.091 -2.41
  176.0392 C9H8N2S+ 4 176.0403 -6.36
  181.0746 C4H13N4O2S+ 5 181.0754 -4.19
  182.0827 C4H14N4O2S+ 6 182.0832 -2.75
  183.0909 C9H13NO3+ 6 183.089 10.28
  184.0621 C3H12N4O3S+ 4 184.0625 -1.83
  184.0939 C8[13]CH13NO3+ 1 184.0929 5.28
  185.0697 C3H13N4O3S+ 3 185.0703 -3.3
  185.0968 C7[13]C2H13NO3+ 1 185.0963 2.99
  186.0761 C6H10N4O3+ 3 186.0747 7.13
  191.0627 C10H11N2S+ 4 191.0637 -5.26
  197.0696 C4H13N4O3S+ 4 197.0703 -3.71
  198.0776 C4H14N4O3S+ 4 198.0781 -2.68
  199.0853 C7H11N4O3+ 4 199.0826 13.51
  200.0883 C6[13]CH11N4O3+ 1 200.0865 9.16
  201.0472 C11H9N2S+ 4 201.0481 -4.56
  202.0523 C14H6N2+ 6 202.0525 -1.04
  219.0576 C14H7N2O+ 3 219.0553 10.62
  220.0601 C13[13]CH7N2O+ 1 220.0592 4.19
  229.0419 C12H9N2OS+ 3 229.043 -5.06
  230.0498 C15H6N2O+ 3 230.0475 10.18
  231.0528 C14[13]CH6N2O+ 1 231.0514 6.04
  247.0525 C12H11N2O2S+ 2 247.0536 -4.31
  264.0798 C15H10N3O2+ 3 264.0768 11.46
  265.082 C14[13]CH10N3O2+ 1 265.0807 5.1
  290.0594 C13H12N3O3S+ 3 290.0594 -0.07
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  125.016 14512 58
  126.0211 1588 6
  128.0611 2592 10
  129.0687 6816 27
  137.0166 4576 18
  140.0482 4896 19
  141.056 5864 23
  153.011 1300 5
  154.0634 3060 12
  155.0592 1636 6
  156.0795 6492 26
  167.0594 3816 15
  168.0673 212324 855
  169.0709 24052 96
  170.0747 1832 7
  171.0906 1756 7
  176.0392 2100 8
  181.0746 23388 94
  182.0827 61040 245
  183.0909 247968 999
  184.0621 2156 8
  184.0939 26968 108
  185.0697 3888 15
  185.0968 1508 6
  186.0761 1480 5
  191.0627 6108 24
  197.0696 1388 5
  198.0776 15304 61
  199.0853 15548 62
  200.0883 1700 6
  201.0472 9324 37
  202.0523 2708 10
  219.0576 7940 31
  220.0601 1416 5
  229.0419 2988 12
  230.0498 13016 52
  231.0528 1564 6
  247.0525 8688 35
  264.0798 15088 60
  265.082 2288 9
  290.0594 1680 6
//