ACCESSION: MSBNK-BAFG-CSL23111012797
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: Hydroxychloroquine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₆ClN₃O
CH$EXACT_MASS: 335.1764
CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
CH$LINK: CAS 118-42-3
CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.747 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837
MS$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$SPLASH: splash10-004i-1900000000-85fa2da92bc312e10e5b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0218 0.1 35
  41.0386 0.1 35
  44.0487 0.1 35
  45.0329 0.2 71
  56.0507 0.1 35
  58.0652 0.2 71
  69.0666 0.1 35
  72.0803 0.2 71
  98.0982 0.1 35
  99.0233 0.1 35
  102.09 0.7 249
  110.9994 0.1 35
  116.0482 0.3 107
  117.051 0.2 71
  117.0628 0.1 35
  128.0475 0.2 71
  129.0577 0.6 214
  135.0002 0.1 35
  135.0057 0.1 35
  138.0139 0.1 35
  143.0536 0.2 71
  144.0688 0.9 321
  151.015 0.2 71
  155.0605 0.6 214
  156.0654 0.6 214
  156.0807 0.1 35
  162.011 0.4 142
  163.0166 0.6 214
  164.0241 0.4 142
  169.087 0.1 35
  178.0296 0.4 142
  179.0368 2.8 999
  190.0339 0.2 71
  191.0386 0.6 214
  203.0329 0.7 249
  203.0482 0.1 35
  205.0556 0.2 71
//