MassBank Record: WA000965



 Chloroquine; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000965
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (2007.08.01, 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 //

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