MassBank Record: MSBNK-BAFG-CSL23111014663
ACCESSION: MSBNK-BAFG-CSL23111014663
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0209-9100000000-c5e59397165360dcb97f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
37.0073 1 86
38.015 0.7 60
39.0227 3.2 275
42.0337 0.5 43
50.0153 1.7 146
51.0229 2.7 232
52.0183 0.5 43
61.0071 1.5 129
62.0141 2 172
63.0225 7.3 628
65.0382 0.4 34
72.984 0.8 68
73.0066 0.9 77
74.0148 11.6 999
75.0225 9.9 852
76.0172 0.8 68
76.0303 1 86
77.0383 2.3 198
89.0382 8.5 732
90.0328 0.5 43
90.0454 0.9 77
98.0151 4.3 370
99.0097 1.4 120
99.0227 1.2 103
100.0175 1.5 129
101.038 2.3 198
102.045 0.8 68
113.0388 0.6 51
114.0337 0.4 34
116.0484 0.8 68
117.0443 0.6 51
127.0411 0.8 68
128.0488 1.7 146
136.0097 0.7 60
140.0486 0.9 77
167.0586 0.6 51
//