ACCESSION: MSBNK-BAFG-CSL23111014667
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 50 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$NAME: Chloroquine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₆ClN₃
CH$EXACT_MASS: 319.1815
CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
CH$LINK: CAS 54-05-7
CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 4.84 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 320.1888
MS$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$SPLASH: splash10-004u-3920000000-281883e0d7db50752239
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0227 2.9 13
  41.0385 13.8 66
  58.0649 8.8 42
  69.0696 25.8 123
  72.0805 3.4 16
  74.0961 12.5 59
  86.0965 109 521
  98.0966 19.5 93
  112.1118 3.8 18
  116.0485 2.4 11
  129.0563 3 14
  142.159 42.5 203
  143.0603 2.1 10
  144.0678 13.1 62
  155.0602 7.4 35
  156.0683 25.1 120
  162.0099 3.9 18
  163.0182 13.4 64
  164.026 16.7 79
  177.0338 4.3 20
  178.0298 18.3 87
  179.0374 208.7 999
  190.028 2.5 11
  191.0372 121.4 581
  192.045 2.6 12
  203.0371 8.9 42
  205.053 54.6 261
  247.1007 86.9 415
//