ACCESSION: MSBNK-RIKEN-PR301669
RECORD_TITLE: Quinine; 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$NAME: Quinine
CH$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 3.3875
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$SPLASH: splash10-004i-0419000000-42de9cb11c7ad9117300
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  81.06921 21.0 21
  83.07217 6.0 6
  84.0488 7.0 7
  94.06683 6.0 6
  95.07545 13.0 13
  103.06164 6.0 6
  105.06918 11.0 11
  107.07281 5.0 5
  110.09718 9.0 9
  122.08944 10.0 10
  125.08508 6.0 6
  130.06209 5.0 5
  134.09827 24.0 24
  138.12791 13.0 13
  143.07202 18.0 18
  144.07802 6.0 6
  144.08424 11.0 11
  145.05043 5.0 5
  155.08015 6.0 6
  159.06798 7.0 7
  160.07878 89.0 89
  161.05942 7.0 7
  161.08061 19.0 19
  162.05859 12.0 12
  162.08801 7.0 7
  166.12492 36.0 36
  171.15544 5.0 5
  172.07242 17.0 17
  172.08359 14.0 14
  173.07495 13.0 13
  173.08408 23.0 23
  173.09384 5.0 5
  174.09422 41.0 41
  182.06137 7.0 7
  183.05939 5.0 5
  183.07538 6.0 6
  183.10588 7.0 7
  184.06573 7.0 7
  184.078 17.0 17
  186.09146 28.0 28
  186.78119 6.0 6
  187.09441 9.0 9
  188.07132 12.0 12
  196.07651 7.0 7
  198.08717 17.0 17
  199.08867 6.0 6
  205.48308 6.0 6
  216.0735 7.0 7
  218.10025 6.0 6
  221.13142 6.0 6
  224.10091 12.0 12
  227.125 6.0 6
  234.09682 5.0 5
  234.1291 6.0 6
  239.12656 6.0 6
  240.13553 6.0 6
  251.12817 5.0 5
  252.12077 8.0 8
  252.1433 5.0 5
  253.12849 17.0 17
  254.12798 6.0 6
  254.14828 7.0 7
  255.15103 10.0 10
  263.12436 7.0 7
  264.14005 8.0 8
  265.14804 5.0 5
  268.18219 5.0 5
  279.13931 5.0 5
  282.15915 6.0 6
  291.15918 5.0 5
  307.17792 14.0 14
  307.19174 27.0 27
  308.20917 8.0 8
  325.15121 19.0 19
  325.19226 1000.0 999
  325.24725 10.0 10
  325.33606 7.0 7
//