ACCESSION: MSBNK-BAFG-CSL2311095174
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014i-1900000000-f94ccaa32037fdf1aaf5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.0294 3.8 29
  65.0438 5.5 42
  67.045 1.3 10
  74.0171 2.8 21
  75.0265 9.7 75
  76.0313 1.4 10
  77.0415 25.9 202
  78.0353 3.2 25
  79.0434 2.6 20
  81.0467 1.6 12
  87.0249 1.4 10
  88.0321 7.1 55
  89.0402 41.2 322
  90.0468 7.8 60
  99.0243 1.5 11
  100.0303 1.5 11
  101.0394 14.4 112
  102.0437 6.2 48
  103.0545 2.7 21
  104.0485 1.4 10
  113.0389 16 125
  114.0452 28.7 224
  115.0538 127.8 999
  116.0487 13.1 102
  117.0569 13.5 105
  118.0517 2.2 17
  125.0378 3.7 28
  126.0461 9.4 73
  127.0532 27.3 213
  128.0491 30.2 236
  129.0481 8.8 68
  130.0633 3 23
  137.0191 1.3 10
  139.0407 2.1 16
  140.0494 60.1 469
  141.057 26.1 204
  142.0582 12.6 98
  152.0483 7.8 60
  153.0569 12.9 100
  154.065 21.1 164
  155.0607 12.4 96
  156.0687 2.6 20
  166.0536 6.5 50
  167.0602 13 101
  168.0679 43.6 340
  169.0754 27.2 212
  179.0601 17.3 135
  180.0687 9.1 71
  181.0754 86.7 677
  182.0836 20.1 157
  187.0306 3.2 25
  197.0706 8.7 68
  199.0895 1.5 11
//