ACCESSION: MSBNK-BAFG-CSL23111014669
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00bi-9200000000-1b042d9db0b65c0a7b51
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  37.0073 1 86
  38.0146 0.6 52
  39.0227 4.5 390
  41.0382 0.7 60
  50.0146 1.3 112
  51.0228 2.7 234
  61.0073 0.8 69
  62.0143 2.3 199
  63.0229 6.5 564
  65.0399 0.5 43
  72.9836 0.5 43
  73.0074 0.8 69
  74.0148 10.3 894
  75.0224 11.5 999
  76.0174 0.5 43
  76.0304 0.9 78
  77.0381 4.1 356
  84.983 0.6 52
  88.032 0.4 34
  89.0381 11.2 972
  90.0327 1.1 95
  90.0451 1.2 104
  91.0413 0.5 43
  98.0145 5.4 469
  99.0097 1 86
  99.0219 1.8 156
  100.0178 1.2 104
  100.0295 0.6 52
  101.0384 3.3 286
  102.0335 0.5 43
  102.046 1.2 104
  111.0003 0.5 43
  113.0394 0.4 34
  114.033 0.4 34
  114.0456 0.8 69
  115.0536 0.5 43
  116.0495 1.2 104
  117.0431 0.9 78
  117.0582 0.4 34
  118.0518 0.6 52
  126.0451 0.5 43
  127.0413 1 86
  128.0487 2.7 234
  129.0438 0.7 60
  129.0581 0.4 34
  140.0492 0.9 78
  142.0543 0.6 52
  154.0589 0.4 34
  167.0594 0.7 60
  168.0677 0.8 69
//