ACCESSION: MSBNK-BAFG-CSL23111014668
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004r-9400000000-67a8485d539d886b85d6
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.007 0.7 47
  38.0152 0.6 40
  39.0228 4.3 290
  41.0384 1.2 80
  42.0334 0.5 33
  50.0145 1.4 94
  51.023 2.2 148
  52.0177 0.5 33
  61.0072 0.7 47
  62.0143 1.6 108
  63.0226 6 404
  72.9835 0.4 27
  73.0065 0.9 60
  74.0148 8.5 573
  75.0226 13.8 931
  76.0301 1.5 101
  77.0382 4.9 330
  78.0457 0.5 33
  84.9838 0.7 47
  88.0306 0.4 27
  89.0383 14.8 999
  90.0334 0.8 54
  90.0467 2.6 175
  98.0146 4 269
  99.0109 0.8 54
  99.0233 2 134
  100.0175 1.4 94
  100.0301 0.9 60
  101.0376 4.6 310
  102.0312 0.6 40
  102.0458 1.9 128
  110.9986 1 67
  113.0379 0.5 33
  114.032 0.5 33
  114.0474 0.7 47
  115.0536 0.6 40
  116.049 3.2 216
  117.0446 1.3 87
  117.0556 1.4 94
  122.998 0.5 33
  126.0318 0.6 40
  127.0409 1.4 94
  128.0486 4.4 297
  129.0437 1.4 94
  129.0571 1 67
  136.0068 1.1 74
  140.0488 1.8 121
  141.0554 0.4 27
  142.0516 0.4 27
  143.0594 1.1 74
  151.0162 0.5 33
  155.0593 0.6 40
  163.0171 0.5 33
  167.0597 0.8 54
  168.0673 0.4 27
//