ACCESSION: MSBNK-BAFG-CSL2311095181
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-02el-2900000000-54757cec25fe9c8eff24
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  51.0302 6.4 101
  52.0352 1 15
  65.0426 6.8 107
  67.0458 1.1 17
  73.0093 0.9 14
  74.0179 5.4 85
  75.0265 12 190
  76.0205 0.8 12
  76.0328 1.6 25
  77.0418 26.3 417
  78.0363 2.9 45
  79.0437 1.8 28
  85.0131 0.7 11
  86.0167 2.3 36
  87.0244 3.2 50
  88.0321 10.9 172
  89.0405 45.8 726
  90.0479 4.9 77
  91.0518 1.4 22
  93.0431 0.9 14
  98.0152 1.4 22
  99.0222 2.4 38
  100.0185 0.7 11
  100.031 1.4 22
  101.0393 13.9 220
  102.0432 6.3 99
  103.0341 0.9 14
  103.0536 1.7 26
  104.0496 1.8 28
  113.0385 23.2 367
  114.0455 25.9 410
  115.0539 63 999
  116.0493 7.8 123
  117.0562 8.2 130
  118.0517 1.7 26
  125.0372 3.2 50
  126.0461 10.6 168
  127.0538 21.4 339
  128.0496 23 364
  129.0464 6.9 109
  130.0403 1.3 20
  130.0616 0.7 11
  137.0191 0.6 9
  138.0359 1.1 17
  139.0418 3 47
  140.0494 47.7 756
  141.056 11.1 176
  142.0557 6.5 103
  151.0452 0.7 11
  152.049 8.5 134
  153.0556 9.8 155
  154.0645 15.6 247
  155.0595 7.3 115
  161.0163 0.7 11
  165.0479 1.3 20
  166.0533 5 79
  167.0614 5.8 91
  168.068 15.3 242
  169.0753 7.4 117
  179.0607 12.4 196
  180.0716 4.7 74
  181.0759 44.9 711
  182.0824 4 63
  187.0299 0.9 14
  197.0701 2 31
//