ACCESSION: MSBNK-BAFG-CSL2311095184
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-017i-2900000000-81270be8e9ad703da9aa
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  51.0307 4.8 50
  65.0418 7 74
  67.0444 1 10
  74.0185 4.4 46
  75.0255 12.3 130
  76.0186 1 10
  76.0347 1.3 13
  77.0415 26.6 282
  78.0347 2.8 29
  79.0453 2.2 23
  86.0155 1.1 11
  87.0227 3.1 32
  88.0319 10.1 107
  89.04 45.3 480
  90.0469 8.6 91
  91.0542 2.4 25
  99.0224 1.6 16
  100.0269 1.1 11
  101.0386 15.2 161
  102.0448 6.8 72
  103.0306 1 10
  103.0542 2.3 24
  104.0461 1.9 20
  113.0378 19.1 202
  114.0451 28.6 303
  115.0536 94.1 999
  116.0487 10.2 108
  117.0563 10.4 110
  118.0531 1.5 15
  125.0363 4 42
  126.0453 9.5 100
  127.0542 23.7 251
  128.0488 27.5 291
  129.0483 7.5 79
  130.0629 2.2 23
  131.0616 1.2 12
  139.0428 3 31
  140.0489 57.1 606
  141.0565 17.7 187
  142.057 8.6 91
  143.0673 1.4 14
  152.0479 7.6 80
  153.0563 11.8 125
  154.0647 18 191
  155.0614 9.6 101
  156.0681 1.7 18
  166.0526 5.7 60
  167.0601 10.2 108
  168.0677 25.8 273
  169.0756 15 159
  179.0589 15.4 163
  180.0671 7 74
  181.0752 68.1 722
  182.0839 10.4 110
  187.0301 1.4 14
  197.0718 2.9 30
//