ACCESSION: MSBNK-BAFG-CSL23111014670
RECORD_TITLE: Chloroquine; 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$NAME: Chloroquine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 4.84 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$SPLASH: splash10-004r-9700000000-071949fe90716bc2c5b9
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  37.0073 0.7 34
  38.0149 0.8 39
  39.0228 5.5 270
  41.0384 1.8 88
  50.0144 0.9 44
  51.0231 1.9 93
  52.018 0.6 29
  61.0076 0.6 29
  62.0145 1.4 68
  63.0227 4.6 226
  65.0387 0.6 29
  70.0645 0.6 29
  73.0058 0.7 34
  74.0147 7 344
  75.0225 13.7 674
  76.0183 0.8 39
  76.0299 2.1 103
  77.0382 4.5 221
  78.0456 0.9 44
  84.9839 0.6 29
  88.0315 0.6 29
  89.0383 20.3 999
  90.0327 0.5 24
  90.0465 4.8 236
  91.0413 0.4 19
  98.014 4 196
  98.0961 0.5 24
  99.0224 5.1 250
  100.0179 2 98
  100.0302 0.9 44
  101.0378 5.8 285
  102.0338 1 49
  102.0457 3.2 157
  104.0497 0.8 39
  110.9996 2.3 113
  112.0065 0.4 19
  113.0388 0.5 24
  114.0325 0.4 19
  114.0457 0.4 19
  115.0413 0.6 29
  115.0524 1.2 59
  116.0492 4.2 206
  117.0441 1.4 68
  117.0568 3.1 152
  118.0516 0.6 29
  126.0328 0.5 24
  127.0407 3.6 177
  128.0489 10.1 497
  129.0442 2 98
  129.0564 4.2 206
  130.0397 0.4 19
  136.0073 2.6 127
  138.0112 0.5 24
  139.0061 0.6 29
  140.0493 1.6 78
  141.0575 0.7 34
  142.0507 1.5 73
  143.0596 2.4 118
  144.068 0.7 34
  151.0194 0.5 24
  154.039 0.5 24
  155.06 2.1 103
  162.0112 1 49
  163.0172 2 98
  166.0518 0.4 19
  167.06 1 49
  168.0676 1.9 93
  189.02 0.9 44
//