ACCESSION: MSBNK-BAFG-CSL2311091784
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 70 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$FOCUSED_ION: PRECURSOR_M/Z 363.1132
MS$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$SPLASH: splash10-0006-4910000000-8c46820db104b92bbfc8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  48.9772 2.1 138
  57.9769 1.2 78
  63.9641 0.9 59
  65.0148 1 65
  77.9661 15.2 999
  78.973 1.2 78
  90.0354 1.9 124
  91.0304 6.4 420
  92.038 9.5 624
  93.0462 12.6 828
  107.0494 1 65
  108.0332 10.3 676
  108.0565 4.2 276
  109.04 0.9 59
  118.0414 1.1 72
  121.0531 2 131
  135.0031 1.9 124
  150.9996 1.5 98
  167.0623 6.1 400
  168.0582 5.4 354
  169.0776 4.4 289
  178.056 1.2 78
  179.0612 6.3 414
  180.0651 1.3 85
  181.0649 8.9 584
  182.0728 10.2 670
  184.0898 4 262
  192.0574 7.7 506
  193.0667 2.8 184
  194.0731 12.9 847
  195.0572 1.4 92
  196.0528 1.2 78
  197.0728 11.2 736
  199.0883 1.3 85
  209.061 2 131
  210.0692 2.5 164
  211.0749 2.9 190
  212.029 2.1 138
  212.0812 1 65
  242.0402 1.6 105
  278.0607 0.9 59
//