ACCESSION: MSBNK-BAFG-CSL23111012810
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-056u-1900000000-3738f677d6818dd0955b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.0232 0.2 105
  41.0377 0.3 157
  44.0496 0.1 52
  45.0314 0.1 52
  56.0487 0.1 52
  58.0646 0.5 262
  69.0696 0.2 105
  72.0799 0.1 52
  89.0355 0.1 52
  90.0469 0.2 105
  98.0989 0.2 105
  99.0184 0.1 52
  101.0367 0.2 105
  102.0468 0.1 52
  102.0911 0.4 210
  104.0488 0.1 52
  110.9994 0.1 52
  115.0548 0.1 52
  116.0506 0.5 262
  117.0556 0.5 262
  117.0609 0.1 52
  127.0388 0.1 52
  128.0489 0.5 262
  129.0415 0.1 52
  129.0585 0.7 368
  138.0128 0.2 105
  143.0597 0.5 262
  144.0685 1.9 999
  151.0183 0.3 157
  155.0617 1 525
  156.0567 0.1 52
  156.0727 1 525
  162.0094 0.7 368
  163.0172 0.5 262
  163.0298 0.2 105
  164.0172 0.1 52
  164.0302 0.1 52
  169.0774 0.5 262
  177.041 0.2 105
  178.0343 0.2 105
  179.0216 0.1 52
  179.0394 1.5 788
  190.0236 0.3 157
  190.043 0.1 52
  191.0333 0.5 262
  203.0291 0.1 52
  203.039 0.1 52
  205.0473 0.4 210
//