ACCESSION: MSBNK-BAFG-CSL2311095186
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01ti-4900000000-44b35561d814f8fb4705
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  51.0302 9.4 245
  52.0357 0.7 18
  64.0344 1.4 36
  65.0427 5.9 154
  67.0467 0.7 18
  68.9819 0.5 13
  73.0104 1.1 28
  74.0181 10.5 274
  75.0259 18 470
  76.0208 2.5 65
  76.0336 4.2 109
  77.0416 23.8 622
  78.0365 3.5 91
  79.0446 1.7 44
  85.0095 0.8 20
  86.0153 3.9 101
  87.0243 7 183
  88.0323 13.6 355
  89.0401 38.2 999
  90.0478 5.4 141
  91.0418 0.6 15
  91.056 0.9 23
  98.0163 2.5 65
  99.0092 0.8 20
  99.0231 2.2 57
  99.0341 0.4 10
  100.017 0.6 15
  100.0272 0.7 18
  101.0382 12.1 316
  102.0342 3 78
  102.0451 5.4 141
  103.029 0.5 13
  103.0404 0.6 15
  103.052 1.5 39
  104.048 1.3 33
  110.0062 0.4 10
  113.0381 25.6 669
  114.0411 19.9 520
  115.0541 33.3 870
  116.0478 3.8 99
  117.0435 0.4 10
  117.0576 3.7 96
  118.0538 0.9 23
  125.039 3.6 94
  126.0302 0.6 15
  126.0467 10.2 266
  126.0702 0.5 13
  127.0534 18.7 489
  128.0492 15.9 415
  129.0447 5.4 141
  130.0396 0.6 15
  130.0649 0.5 13
  131.0631 0.6 15
  138.0321 1 26
  139.0409 2.6 67
  140.0499 30.8 805
  141.0553 6.8 177
  142.058 3.3 86
  151.0405 1.3 33
  152.0487 6.7 175
  153.0571 8.1 211
  154.0402 0.5 13
  154.0643 9.4 245
  155.0594 4.7 122
  165.0467 0.8 20
  166.0535 3.2 83
  167.0596 4 104
  168.0698 6.5 169
  169.0763 2.5 65
  178.0537 0.7 18
  179.0595 8.5 222
  180.0672 4.1 107
  181.0768 20.8 543
  197.0693 0.5 13
//