ACCESSION: MSBNK-BAFG-CSL23111014660
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-004l-2910000000-eea064106e2727f3a29a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  39.0231 3.6 25
  41.0387 11.9 84
  58.0652 10.4 73
  69.0696 10.4 73
  72.0803 1.7 12
  74.0965 6.1 43
  84.0798 1.5 10
  86.0965 67.8 481
  98.0961 16 113
  112.1121 2.5 17
  116.049 5 35
  117.057 6.2 44
  128.0495 3.6 25
  129.0568 9.3 66
  138.0098 2.5 17
  142.1587 5.9 41
  143.0601 5.5 39
  144.0686 28.5 202
  151.0182 3.7 26
  155.06 10.2 72
  156.0682 31.5 223
  162.0103 8.9 63
  163.0186 19 134
  164.0266 10.5 74
  168.0684 1.7 12
  169.0755 1.9 13
  177.0341 6.2 44
  178.0296 13.7 97
  179.0373 140.7 999
  190.0298 4.3 30
  191.0371 68.6 487
  203.0373 11.9 84
  205.0531 26.8 190
  247.0989 7.2 51
//