MassBank Record: MSBNK-BAFG-CSL23111014662
ACCESSION: MSBNK-BAFG-CSL23111014662
RECORD_TITLE: Chloroquine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-004r-6900000000-389df37401d937eef453
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
30.0336 0.7 39
37.0071 1.3 72
38.0153 0.6 33
39.0229 5.3 295
41.0385 3.2 178
44.0496 0.5 27
51.0225 1.3 72
56.0489 0.6 33
58.0649 1.2 66
62.015 0.6 33
63.0227 2.3 128
70.0646 1.4 78
74.015 5.5 306
75.0225 13.4 747
76.018 0.5 27
76.031 0.8 44
77.0381 4.3 239
78.0453 0.5 27
84.9831 0.5 27
88.0297 0.4 22
89.0385 17.9 999
90.033 0.7 39
90.046 5.7 318
91.0413 0.5 27
98.0148 2.7 150
98.096 0.8 44
99.0095 0.4 22
99.0219 5.8 323
100.0179 2.3 128
100.0295 1 55
101.0384 7.3 407
102.0337 1.7 94
102.046 4.7 262
103.0407 0.9 50
104.0506 0.8 44
110.9991 4.9 273
112.0085 0.6 33
114.0455 0.7 39
115.0415 0.5 27
115.0533 1.5 83
116.0492 6.7 373
117.0442 1.1 61
117.0567 9.2 513
118.0523 1.6 89
124.0061 0.5 27
126.0337 1.1 61
127.041 4.5 251
128.0486 15 837
129.0434 1.9 106
129.0571 5.7 318
130.0395 0.7 39
134.9984 0.5 27
136.0066 3.5 195
138.0097 0.5 27
139.0045 0.8 44
140.0496 1.4 78
141.0564 0.7 39
142.0522 2.5 139
143.0599 6.5 362
144.0679 2 111
151.0178 1.4 78
154.0383 0.8 44
155.0598 3.9 217
156.0673 1 55
162.0097 1.7 94
163.0177 4.2 234
166.0527 0.5 27
167.0608 1.1 61
168.0675 2.3 128
169.0751 0.5 27
179.0357 0.4 22
189.0212 0.5 27
190.0271 0.7 39
203.0361 0.8 44
//