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MassBank Record: EQ314504

Torsemide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

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

ACCESSION: EQ314504
RECORD_TITLE: Torsemide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-001i-0940000000-7b7084526f7c13bf6443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 0.89
  81.0448 C4H5N2+ 1 81.0447 0.81
  83.0491 C5H7O+ 1 83.0491 -0.14
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0575 C6H7N+ 1 93.0573 1.82
  94.0653 C6H8N+ 1 94.0651 2.17
  98.006 C4H4NS+ 1 98.0059 0.95
  116.0495 C8H6N+ 1 116.0495 0.12
  120.0445 C7H6NO+ 1 120.0444 0.83
  122.0601 C7H8NO+ 1 122.06 0.16
  125.0168 C5H5N2S+ 1 125.0168 0.36
  126.0008 C5H4NOS+ 1 126.0008 0.31
  126.0247 C5H6N2S+ 1 126.0246 0.95
  127.0088 C5H5NOS+ 1 127.0086 1.53
  127.0325 C5H7N2S+ 1 127.0324 0.11
  128.0165 C5H6NOS+ 1 128.0165 0.3
  128.0619 C10H8+ 2 128.0621 -1.18
  129.07 C10H9+ 1 129.0699 0.57
  137.0169 C6H5N2S+ 1 137.0168 0.84
  141.0572 C10H7N+ 2 141.0573 -0.57
  150.0373 C8H8NS+ 1 150.0372 0.96
  153.0118 C6H5N2OS+ 1 153.0117 0.46
  154.0654 C11H8N+ 2 154.0651 1.91
  156.0809 C11H10N+ 3 156.0808 0.6
  158.0842 C10H10N2+ 2 158.0838 2.09
  167.0605 C11H7N2+ 3 167.0604 0.87
  168.0683 C3H12N4O2S+ 3 168.0675 4.47
  169.0762 C11H9N2+ 2 169.076 1.16
  171.0916 C11H11N2+ 3 171.0917 -0.2
  174.0375 C10H8NS+ 1 174.0372 1.86
  174.0917 C11H12NO+ 1 174.0913 2.07
  176.0404 C9H8N2S+ 1 176.0403 0.73
  177.0484 C9H9N2S+ 1 177.0481 1.89
  179.0401 C9H9NOS+ 1 179.0399 0.86
  181.0762 C12H9N2+ 3 181.076 1.08
  182.0841 C12H10N2+ 3 182.0838 1.26
  183.0918 C4H15N4O2S+ 3 183.091 4.46
  184.0633 C11H8N2O+ 2 184.0631 0.95
  185.071 C11H9N2O+ 2 185.0709 0.54
  186.0791 C11H10N2O+ 1 186.0788 1.86
  191.0639 C10H11N2S+ 1 191.0637 0.86
  192.0476 C10H10NOS+ 1 192.0478 -0.63
  197.0715 C12H9N2O+ 1 197.0709 2.79
  198.0789 C12H10N2O+ 2 198.0788 0.79
  199.0867 C12H11N2O+ 2 199.0866 0.66
  200.0404 C11H8N2S+ 1 200.0403 0.65
  201.0482 C11H9N2S+ 1 201.0481 0.32
  202.0324 C11H8NOS+ 1 202.0321 1.33
  202.0559 C11H10N2S+ 1 202.0559 -0.05
  203.0642 C11H11N2S+ 1 203.0637 2.09
  204.0355 C10H8N2OS+ 1 204.0352 1.64
  205.0432 C10H9N2OS+ 1 205.043 1.12
  214.0737 C12H10N2O2+ 1 214.0737 0.19
  217.0435 C11H9N2OS+ 1 217.043 2.44
  219.0589 C11H11N2OS+ 1 219.0587 0.87
  228.0591 C12H10N3S+ 1 228.059 0.59
  229.0433 C12H9N2OS+ 1 229.043 1.31
  230.0511 C12H10N2OS+ 1 230.0508 1.11
  232.0309 C11H8N2O2S+ 1 232.0301 3.45
  247.0538 C12H11N2O2S+ 1 247.0536 1.07
  264.0804 C12H14N3O2S+ 2 264.0801 1.12
  290.0596 C13H12N3O3S+ 1 290.0594 0.8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  67.0417 2518955.3 9
  81.0448 1049686.8 3
  83.0491 442770.6 1
  92.0496 786547.5 2
  93.0575 1139178.9 4
  94.0653 889055.1 3
  98.006 2480119.4 9
  116.0495 307823.3 1
  120.0445 426684.6 1
  122.0601 12669747.1 47
  125.0168 68559570.6 259
  126.0008 4152419.4 15
  126.0247 1813598.1 6
  127.0088 1330190.4 5
  127.0325 994469.2 3
  128.0165 1444591.5 5
  128.0619 380760.8 1
  129.07 2210326.3 8
  137.0169 8375602.5 31
  141.0572 374177.2 1
  150.0373 457568.2 1
  153.0118 4216094.7 15
  154.0654 485489.5 1
  156.0809 3414025 12
  158.0842 347375.8 1
  167.0605 359146.6 1
  168.0683 92168458.3 348
  169.0762 2499805.4 9
  171.0916 1798575.1 6
  174.0375 818223 3
  174.0917 971377.5 3
  176.0404 1134384.2 4
  177.0484 948370 3
  179.0401 432919.5 1
  181.0762 6304266.7 23
  182.0841 27407675 103
  183.0918 263966937 999
  184.0633 1086634.9 4
  185.071 5956534.9 22
  186.0791 1043027 3
  191.0639 19112178.1 72
  192.0476 507130.6 1
  197.0715 295308.7 1
  198.0789 25835875.1 97
  199.0867 27187679 102
  200.0404 604984.4 2
  201.0482 20588829.3 77
  202.0324 1499683.8 5
  202.0559 2339085.8 8
  203.0642 1023457.5 3
  204.0355 1356998.1 5
  205.0432 1006405.2 3
  214.0737 3684307 13
  217.0435 425364.2 1
  219.0589 43046698.8 162
  228.0591 1276517.5 4
  229.0433 7630833.9 28
  230.0511 41045017.2 155
  232.0309 924634.8 3
  247.0538 35043470.4 132
  264.0804 150088737.5 568
  290.0596 13913342.6 52
//

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