ACCESSION: MSBNK-BAFG-CSL23111012808
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0173-1900000000-847896c6de1e92c05bbb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.023 0.1 166
  44.0481 0.1 166
  45.0342 0.1 166
  75.0181 0.1 166
  89.0388 0.4 666
  90.0465 0.3 499
  99.0223 0.1 166
  101.0381 0.2 333
  102.0449 0.1 166
  102.0932 0.2 333
  104.0502 0.2 333
  110.995 0.2 333
  111.0068 0.1 166
  116.0464 0.6 999
  117.0557 0.5 832
  127.0397 0.2 333
  128.0473 0.3 499
  129.0597 0.5 832
  136.0069 0.4 666
  143.0558 0.3 499
  143.0706 0.3 499
  144.0636 0.2 333
  155.0618 0.2 333
  156.0638 0.1 166
  162.0048 0.1 166
  163.0218 0.3 499
  168.0723 0.3 499
  178.0339 0.1 166
  190.0337 0.2 333
//