ACCESSION: MSBNK-BAFG-CSL23111014671
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-4900000000-98eb9ce8f27165e1301c
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  30.0337 0.8 38
  37.0078 0.6 28
  38.0153 0.7 33
  39.0229 6.1 291
  41.0386 5.5 262
  44.0494 0.7 33
  51.023 0.8 38
  56.0495 1 47
  58.065 3.3 157
  63.0228 1.7 81
  70.0645 2.8 133
  73.0073 0.6 28
  74.0149 3 143
  75.0226 8.9 425
  76.0311 0.7 33
  77.038 3.9 186
  78.0461 0.6 28
  84.9833 0.5 23
  86.0964 2.9 138
  89.0384 15.3 731
  90.0322 0.6 28
  90.046 7.3 348
  91.0413 0.4 19
  98.0149 1.1 52
  98.0961 3.2 152
  99.0228 5.9 282
  100.0179 2.9 138
  100.0313 1.3 62
  101.0379 5.9 282
  102.033 1.2 57
  102.0455 4 191
  103.0413 0.6 28
  104.0491 1.9 90
  110.9991 6.7 320
  112.0067 0.6 28
  115.0421 0.8 38
  115.0537 2.1 100
  116.049 10.3 492
  117.0437 1.1 52
  117.0569 13.5 645
  118.0515 1.4 66
  122.9986 0.6 28
  124.0057 0.7 33
  126.0332 1.8 86
  127.0416 6.2 296
  128.0489 20.9 999
  129.0442 1.8 86
  129.0567 11.1 530
  130.0398 0.5 23
  134.9997 1.1 52
  136.0065 5 238
  138.01 1.4 66
  139.0055 1.6 76
  140.0493 1 47
  141.057 0.7 33
  142.0531 1.2 57
  142.0648 0.9 43
  143.06 12 573
  144.0676 6.4 305
  151.0181 4.5 215
  154.0407 0.8 38
  154.0662 0.6 28
  155.06 8.4 401
  156.0673 3.2 152
  162.01 3 143
  163.0177 8.4 401
  164.0264 1 47
  167.0601 1.7 81
  168.0672 5.7 272
  169.0754 1.2 57
  177.0343 1 47
  178.028 0.6 28
  179.0374 2.1 100
  189.0226 0.7 33
  190.0285 3.5 167
  191.0375 0.7 33
  203.036 1.5 71
  205.0513 0.8 38
//