ACCESSION: MSBNK-BAFG-CSL2311095178
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Hydroxytorasemide
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₆H₂₀N₄O₄S
CH$EXACT_MASS: 364.1205
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO
CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
CH$LINK: CAS 99300-68-2
CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.824 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 365.1278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-02dr-3900000000-6834d5072cf8bf8bbf42
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  51.0295 8.7 182
  52.0362 0.6 12
  64.0335 0.9 18
  65.043 5.7 119
  67.0441 0.9 18
  68.9862 0.5 10
  73.0106 0.6 12
  74.0177 8.4 175
  75.026 17.3 362
  76.0194 2 41
  76.0321 2 41
  77.0407 27 565
  78.0341 1.4 29
  78.0421 1.6 33
  79.0444 1.4 29
  85.0095 1.3 27
  86.0162 2.3 48
  87.0238 6.6 138
  88.031 12.5 261
  89.0401 47.3 990
  90.034 1.6 33
  90.0469 6.1 127
  91.0406 0.5 10
  91.0508 1.2 25
  93.0451 0.6 12
  98.0153 1.6 33
  99.022 3.5 73
  100.0181 1.2 25
  100.0295 1 20
  101.0377 13.5 282
  102.0335 2.2 46
  102.0441 4.6 96
  103.0384 1.7 35
  103.0531 1.8 37
  104.0495 1.2 25
  110.0044 0.5 10
  113.038 25.9 542
  114.0441 23.8 498
  115.0535 47.7 999
  116.049 5.2 108
  117.0428 0.7 14
  117.0556 5.3 111
  118.0503 1.2 25
  125.0371 2.8 58
  125.0533 0.5 10
  126.0457 11.9 249
  127.0531 21.1 441
  128.0483 22.3 467
  129.0423 4.6 96
  130.0342 0.5 10
  130.0614 0.7 14
  131.0602 0.5 10
  138.0322 1.4 29
  139.0407 2.5 52
  140.0491 38.8 812
  141.0561 10.2 213
  142.0498 5.1 106
  151.0389 0.9 18
  151.0505 0.5 10
  152.0489 6.1 127
  153.0565 9.7 203
  154.0385 0.6 12
  154.064 12.3 257
  155.0601 6.2 129
  165.0467 0.9 18
  166.0517 6.9 144
  167.0601 5.1 106
  168.0671 11.1 232
  169.0755 4.1 85
  178.0537 0.7 14
  179.0588 11.7 245
  180.0665 4.8 100
  181.075 33.6 703
  182.0864 1.1 23
  197.073 0.9 18
//