ACCESSION: MSBNK-BAFG-CSL2311095175
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-0900000000-ea245ffe638020681c19
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0431 3 14
  67.0459 3.1 15
  75.0245 4.3 21
  77.0411 20.5 100
  78.0388 2.3 11
  79.0452 3.8 18
  81.0467 4.2 20
  89.0398 24.2 118
  90.0485 5.6 27
  91.0556 2.2 10
  98.0041 2.6 12
  101.0378 11.7 57
  102.0449 4 19
  103.0538 3.9 19
  104.0358 2.3 11
  113.0369 5.9 28
  114.0456 23.7 116
  115.0532 203.4 999
  116.0483 19 93
  117.0566 17.6 86
  124.0087 2.2 10
  126.046 5.5 27
  127.0536 34.3 168
  128.0488 41.6 204
  129.0444 3 14
  129.056 5.2 25
  130.063 4.9 24
  137.0166 3.7 18
  140.0486 50.8 249
  141.0564 35.2 172
  142.0627 25 122
  143.0648 2.8 13
  152.0478 6.5 31
  153.0553 14.7 72
  154.0642 30.4 149
  155.06 18.1 88
  156.067 7.6 37
  166.0518 3.6 17
  167.0596 18.3 89
  168.0669 128.2 629
  169.0748 95.6 469
  175.0329 2.1 10
  179.06 17.8 87
  180.068 14.5 71
  181.0751 111.3 546
  182.0827 45.5 223
  184.0616 4 19
  185.0696 3.7 18
  187.0309 9.9 48
  197.0702 15.9 78
  199.0865 16.1 79
//