ACCESSION: MSBNK-BAFG-CSL23111012809
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00p3-6900000000-3dcdf670006368c1d3d8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.0234 0.2 399
  41.0372 0.1 199
  44.0491 0.3 599
  45.033 0.2 399
  51.0237 0.1 199
  74.0128 0.1 199
  75.0222 0.3 599
  77.0361 0.3 599
  77.0433 0.1 199
  89.0382 0.4 799
  90.0449 0.3 599
  99.0268 0.2 399
  100.0289 0.1 199
  101.0353 0.2 399
  102.0453 0.1 199
  111.0024 0.2 399
  112.0102 0.1 199
  116.0495 0.5 999
  117.0546 0.4 799
  126.0349 0.1 199
  127.0362 0.2 399
  128.0478 0.4 799
  129.0475 0.1 199
  129.0608 0.1 199
  136.0163 0.1 199
  143.0612 0.2 399
  155.0529 0.1 199
  155.0629 0.1 199
  156.0647 0.1 199
  163.0232 0.4 799
//