ACCESSION: MSBNK-BAFG-CSL23111012800
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-02vl-1900000000-c73e6d7f81be5b2e03fb
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0227 0.1 111
  41.0374 0.1 111
  45.0339 0.2 222
  56.049 0.1 111
  75.0215 0.1 111
  89.0373 0.3 333
  90.0476 0.1 111
  98.094 0.1 111
  99.0218 0.1 111
  102.0432 0.1 111
  102.0929 0.1 111
  104.0488 0.1 111
  110.9986 0.4 444
  112.0117 0.1 111
  116.0478 0.6 666
  117.0552 0.9 999
  126.0368 0.1 111
  127.0439 0.2 222
  128.0483 0.5 555
  129.0515 0.3 333
  129.0611 0.4 444
  136.0051 0.2 222
  138.0054 0.1 111
  143.0596 0.6 666
  144.0702 0.8 888
  151.0198 0.2 222
  155.0596 0.3 333
  156.0669 0.4 444
  162.011 0.2 222
  163.0176 0.5 555
  168.07 0.1 111
  169.0786 0.3 333
  179.034 0.2 222
  190.0192 0.1 111
  191.0352 0.2 222
  203.0392 0.1 111
//