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MassBank Record: WA000287

Quinidine; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA000287
RECORD_TITLE: Quinidine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Quinidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.18378
CH$SMILES: COc(c4)cc(c3c4)c(ccn3)C(O)C([H])(C1)N(C2)CC(C=C)C(C2)1
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
CH$LINK: CAS 56-54-2
CH$LINK: INCHIKEY LOUPRKONTZGTKE-LHHVKLHASA-N
CH$LINK: COMPTOX DTXSID4023549

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 11.300 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 45 V

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

PK$SPLASH: splash10-004i-0319000000-59535b478b36eab73d21
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  108 16 16
  110 90 90
  122 12 12
  124 8 8
  134 16 16
  136 12 12
  138 8 8
  160 94 94
  161 8 8
  162 8 8
  166 39 39
  172 16 16
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  174 16 16
  184 67 67
  185 12 12
  186 20 20
  188 8 8
  189 12 12
  198 35 35
  199 8 8
  226 8 8
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  252 8 8
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  264 27 27
  265 8 8
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  279 24 24
  307 110 110
  308 24 24
  325 999 999
  326 227 227
//

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