ACCESSION: MSBNK-BAFG-CSL23111014675
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-056u-2900000000-193afc4e860ee41b4a58
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  30.0337 0.7 27
  37.0065 0.5 19
  39.0229 5.6 222
  41.0384 9.3 370
  42.033 0.6 23
  44.0491 1 39
  56.0499 1.5 59
  58.0647 5.9 234
  69.0701 0.8 31
  70.0656 1.7 67
  72.0809 0.5 19
  74.0144 1 39
  75.0222 2 79
  77.0379 1.3 51
  86.0958 13.2 525
  89.0385 4.7 187
  90.046 3.2 127
  98.0959 6.3 250
  99.0219 2.1 83
  100.0179 1 39
  100.0309 0.4 15
  101.0378 2.5 99
  102.0336 0.5 19
  102.0457 1.9 75
  103.0413 0.7 27
  104.0494 1.8 71
  110.9989 8.1 322
  112.1123 0.5 19
  115.042 0.5 19
  115.0534 1.2 47
  116.0488 9.2 366
  117.0432 0.6 23
  117.0566 16.7 664
  118.0518 1.4 55
  124.0068 0.7 27
  126.0335 1.9 75
  127.0406 6.3 250
  128.0487 15.7 624
  129.0567 19.8 788
  134.9986 1.2 47
  136.0068 3 119
  138.0098 3.3 131
  139.0048 1.2 47
  142.0535 1.5 59
  143.0598 14.5 577
  144.0676 25.1 999
  150.0098 0.6 23
  151.0177 6.8 270
  154.0386 1 39
  154.0647 0.6 23
  155.0602 12.6 501
  156.0674 15.7 624
  162.0098 9 358
  163.0175 16.9 672
  164.0005 0.6 23
  164.025 2.4 95
  167.0603 0.8 31
  168.0677 4.6 183
  169.0747 1.3 51
  177.0337 2.5 99
  178.0295 2 79
  178.0413 0.9 35
  179.0369 19.6 780
  189.0201 1.3 51
  190.0285 5.1 202
  191.0365 9.4 374
  203.0362 5.3 210
  205.0519 3.7 147
//