ACCESSION: MSBNK-BAFG-CSL23111014673
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-02dl-2900000000-2dd687f680dc7fb1dd0b
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  30.0337 0.8 37
  37.0076 0.5 23
  39.023 5.2 240
  41.0387 8.3 383
  42.0342 0.5 23
  44.0503 0.8 37
  56.0492 1.5 69
  58.0649 5.1 235
  63.0229 0.6 27
  70.0648 1.7 78
  74.0146 1.2 55
  75.0228 6.1 282
  77.0382 3 138
  78.046 0.6 27
  86.096 6.4 296
  89.0382 9.2 425
  90.0459 4.9 226
  98.0152 0.6 27
  98.0957 5.8 268
  99.0223 4.4 203
  100.0172 1.4 64
  100.0305 0.4 18
  101.0382 4.4 203
  102.0324 0.4 18
  102.0457 3.4 157
  104.0484 1.8 83
  110.9993 8.9 411
  112.0062 0.6 27
  115.041 0.4 18
  115.0535 1.6 74
  116.049 11.7 541
  117.0566 21.5 994
  118.0531 2.3 106
  124.0064 1.2 55
  126.0331 2.5 115
  127.018 0.4 18
  127.0411 4.9 226
  128.0491 21.6 999
  129.0572 21.2 980
  135.0003 1.6 74
  136.007 5.2 240
  138.0101 2.7 124
  139.0054 1.7 78
  140.0495 0.4 18
  141.0574 0.6 27
  142.0513 1.1 50
  142.0643 1.1 50
  143.0601 14.6 675
  144.0677 19.3 892
  150.0098 0.6 27
  151.0182 6.5 300
  154.0396 1.4 64
  155.06 10.8 499
  156.0676 7.4 342
  162.0098 7.1 328
  163.0182 14 647
  164.0251 1.5 69
  167.0599 1.2 55
  168.0672 6.4 296
  169.0743 0.7 32
  177.0337 2 92
  178.038 2.2 101
  179.0373 7.6 351
  189.0212 0.9 41
  190.0279 5 231
  191.0366 3.6 166
  203.0366 3.6 166
  205.0522 2 92
//