MassBank Record: MSBNK-Waters-WA000965
ACCESSION: MSBNK-Waters-WA000965
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Chloroquine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H26ClN3
CH$EXACT_MASS: 319.18153
CH$SMILES: CCN(CC)CCCC(C)Nc(c2)c(c1)c(nc2)cc(Cl)c1
CH$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
CH$LINK: COMPTOX
DTXSID2040446
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 9.800 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-002f-0920000000-90f3db87cbeed5fd67c6
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
100 12 12
102 8 8
112 39 39
114 8 8
116 39 39
117 90 90
118 8 8
127 16 16
128 59 59
129 47 47
134 16 16
136 8 8
138 16 16
140 12 12
142 149 149
143 43 43
144 212 212
145 12 12
151 27 27
152 12 12
153 8 8
154 8 8
155 51 51
156 196 196
157 24 24
161 12 12
162 39 39
163 102 102
164 121 121
165 35 35
166 31 31
168 8 8
169 16 16
170 8 8
177 27 27
178 51 51
179 999 999
180 98 98
181 341 341
182 20 20
190 8 8
191 494 494
192 63 63
193 157 157
194 12 12
203 67 67
204 12 12
205 215 215
206 20 20
207 67 67
219 8 8
247 306 306
248 31 31
249 106 106
250 8 8
320 27 27
322 8 8
//
system version 2.2.6-SNAPSHOT