ACCESSION: MSBNK-RIKEN-PR301636
RECORD_TITLE: Quinidine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Quinidine
CH$COMPOUND_CLASS: Cinchona alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.424
CH$SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H](O)[C@@H]1C[C@H]2CCN1C[C@H]2C=C
CH$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-/m1/s1
CH$LINK: INCHIKEY LOUPRKONTZGTKE-VPCNSNALSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.314
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1910545

PK$SPLASH: splash10-004i-0419000000-b13eb1f570bf61ec4213
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  79.05728 8.0 8
  81.06864 6.0 6
  81.07326 9.0 9
  108.08419 8.0 8
  110.09384 8.0 8
  122.09586 14.0 14
  131.02559 5.0 5
  134.09975 9.0 9
  135.1059 10.0 10
  138.12863 16.0 16
  143.07703 5.0 5
  152.09846 6.0 6
  158.05606 9.0 9
  159.05026 7.0 7
  159.0607 6.0 6
  160.05907 9.0 9
  160.07156 25.0 25
  160.07904 69.0 69
  161.07356 8.0 8
  162.09549 9.0 9
  166.04416 8.0 8
  166.12367 20.0 20
  168.08257 7.0 7
  171.06364 10.0 10
  172.07668 59.0 59
  173.07372 6.0 6
  173.08206 17.0 17
  174.08983 26.0 26
  182.0583 7.0 7
  184.07303 33.0 33
  185.0889 9.0 9
  186.08632 7.0 7
  189.08212 5.0 5
  190.08806 9.0 9
  196.07533 6.0 6
  198.08586 10.0 10
  198.09607 11.0 11
  207.08167 6.0 6
  207.10185 7.0 7
  224.11021 11.0 11
  237.1138 7.0 7
  239.11942 5.0 5
  250.11183 10.0 10
  251.11227 5.0 5
  252.13257 8.0 8
  253.13579 8.0 8
  254.13916 8.0 8
  264.13947 19.0 19
  275.14737 8.0 8
  278.15234 9.0 9
  279.15259 7.0 7
  280.15176 5.0 5
  282.17227 8.0 8
  307.18091 20.0 20
  307.19266 6.0 6
  308.17026 9.0 9
  308.18622 6.0 6
  325.14276 13.0 13
  325.1915 1000.0 999
//