ACCESSION: MSBNK-BAFG-CSL2311095173
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-014i-0900000000-65eda10ba1beede7d47f
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  67.0449 3.3 20
  75.0246 2.3 14
  77.0421 13.3 84
  78.037 1.9 12
  79.0427 2.8 17
  81.0465 4.6 29
  89.0395 13.2 83
  90.0464 2.7 17
  98.0074 3.9 24
  101.0392 7.3 46
  103.0559 3.1 19
  113.0387 2.7 17
  114.046 13.9 87
  115.0541 158 999
  116.0495 14.7 92
  117.0573 12.9 81
  124.01 3.2 20
  125.0155 5 31
  125.0337 1.7 10
  126.0473 3.9 24
  127.0533 29.4 185
  128.0488 37.7 238
  129.0523 8.2 51
  130.0643 5.3 33
  137.0166 5.2 32
  140.0497 37 233
  141.0574 27.7 175
  142.0638 34.1 215
  143.0618 3.6 22
  150.0251 2.3 14
  152.0031 2 12
  152.0491 6.2 39
  153.0565 13.7 86
  154.0644 31.1 196
  155.0604 17.9 113
  156.0667 9.1 57
  157.0771 4.3 27
  161.0184 1.6 10
  166.0525 2.6 16
  167.0602 18.9 119
  168.0678 147.8 934
  169.0758 145.3 918
  175.0323 2.1 13
  179.0602 17.8 112
  180.0679 16.5 104
  181.0761 123.6 781
  182.0839 42.5 268
  183.0562 2.5 15
  184.0626 7.5 47
  185.0701 6.9 43
  187.0327 12.5 79
  189.0479 2.2 13
  197.0702 22.1 139
  198.0756 2.4 15
  199.0865 36 227
  200.0408 1.8 11
  215.0839 2 12
  216.0357 1.6 10
//