ACCESSION: MSBNK-BAFG-CSL2311095182
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014i-0900000000-1ba2c832a52f875dc9d2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  51.0292 2.5 17
  65.0435 3.9 26
  67.0434 1.5 10
  74.0192 1.7 11
  75.0257 6.3 43
  76.0317 1.7 11
  77.0418 23.1 158
  78.0373 1.7 11
  79.0431 2.1 14
  81.0464 2.7 18
  88.031 4.9 33
  89.0401 31.3 214
  90.0466 5.3 36
  98.0082 1.6 10
  101.0384 14 95
  102.0326 1.8 12
  102.0454 3.5 23
  103.0535 4.2 28
  104.0443 2.9 19
  113.0391 10.1 69
  114.0456 28.8 197
  115.0539 145.7 999
  116.0486 16.9 115
  117.0568 15.2 104
  118.0561 1.9 13
  125.0375 2.7 18
  126.0452 8.9 61
  127.0541 28.3 194
  128.0496 35.3 242
  129.0484 9.5 65
  130.0653 4.1 28
  137.0158 1.8 12
  139.0429 2.4 16
  140.0492 58.9 403
  141.0567 29.9 205
  142.0601 19 130
  143.0612 1.7 11
  152.0491 8 54
  153.0565 13.8 94
  154.0643 23 157
  155.0605 15.6 106
  156.0678 4.5 30
  166.0542 4.3 29
  167.0594 16.2 111
  168.068 68.3 468
  169.0752 48.8 334
  179.0604 17.4 119
  180.0674 9.3 63
  181.0762 92.2 632
  182.0836 32.3 221
  183.0548 1.6 10
  184.0644 1.8 12
  187.0324 6.7 45
  197.0704 8.6 58
  199.0862 4.5 30
//