ACCESSION: MSBNK-BAFG-CSL2311095180
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-0900000000-f6dfa930cd73f5dec758
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  98.0061 5.9 12
  115.0539 81.5 170
  125.0163 26.3 55
  127.0532 12 25
  128.0488 21.6 45
  137.0166 9.8 20
  140.0494 9.6 20
  141.0557 7 14
  142.0647 39.8 83
  152.003 15.2 31
  154.0645 29.6 61
  155.0603 9.5 19
  156.0674 12.3 25
  157.0746 6.6 13
  167.0598 11.6 24
  168.068 152 318
  169.0749 477.5 999
  179.0615 6.4 13
  180.0683 12.6 26
  181.0757 221.8 464
  182.0836 51.4 107
  184.0622 15.1 31
  185.0704 20.3 42
  187.0324 20.2 42
  188.0392 8.4 17
  189.0475 23.3 48
  197.0707 47.1 98
  198.0786 6.8 14
  199.0865 82.9 173
  200.0392 6.9 14
  214.0743 15.9 33
  215.0811 18.7 39
  216.0347 14.9 31
  217.0423 12.5 26
  228.0363 8.3 17
  233.037 34.5 72
  245.036 13.4 28
  263.0481 7.2 15
  280.0768 18.3 38
//