ACCESSION: MSBNK-BAFG-CSL23111014666
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056u-2900000000-c2fc0af33289c4d30f45
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  30.0337 0.7 14
  39.0231 4.7 94
  41.0384 9.4 188
  44.0492 1.1 22
  56.0493 0.9 18
  58.0651 8.5 170
  69.0692 3.1 62
  70.0655 1.8 36
  72.0799 0.9 18
  74.0959 1.7 34
  75.0226 1.4 28
  77.0386 1.2 24
  84.0806 0.5 10
  86.096 28.2 566
  89.0386 3.3 66
  90.046 1.2 24
  98.0961 10.6 213
  99.0229 0.7 14
  101.038 0.7 14
  102.0341 0.5 10
  102.0466 0.7 14
  104.048 0.6 12
  110.999 5.1 102
  115.0535 0.6 12
  116.0491 7 140
  117.0568 13.3 267
  118.0525 1 20
  126.0337 1.1 22
  127.0408 3.2 64
  128.049 8.7 174
  129.0437 1.1 22
  129.0569 16.4 329
  134.9987 0.7 14
  136.0064 1.9 38
  138.0096 3.8 76
  139.0042 1.7 34
  142.0528 0.9 18
  142.064 0.8 16
  143.0596 10.3 207
  144.0677 32.9 661
  151.0169 6 120
  154.04 1 20
  155.0599 13 261
  156.0674 21.6 434
  162.0102 9.1 182
  163.0181 17.1 343
  164.0259 5.8 116
  167.0612 0.5 10
  168.0678 4.2 84
  169.0753 1.7 34
  177.0333 4 80
  178.0303 5.1 102
  179.0368 49.7 999
  189.0201 0.5 10
  190.029 5.7 114
  191.0368 24 482
  203.0366 7.2 144
  205.0521 9.8 196
//