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MassBank Record: MSBNK-Waters-WA000966

Chloroquine; LC-ESI-Q; MS; POS; 75 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA000966
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 75 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 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-002e-0950000000-849a8e9960219d54f689
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  100 12 12
  112 39 39
  114 8 8
  116 12 12
  117 24 24
  128 20 20
  129 8 8
  140 16 16
  142 443 443
  143 47 47
  144 55 55
  151 24 24
  153 8 8
  155 24 24
  156 74 74
  161 16 16
  162 16 16
  163 27 27
  164 121 121
  165 12 12
  166 39 39
  169 8 8
  177 12 12
  178 12 12
  179 686 686
  180 51 51
  181 235 235
  182 12 12
  191 380 380
  192 47 47
  193 133 133
  194 12 12
  203 16 16
  204 8 8
  205 149 149
  206 24 24
  207 43 43
  208 8 8
  219 8 8
  247 999 999
  248 90 90
  249 345 345
  250 39 39
  320 24 24
  322 8 8
//

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