ACCESSION: MSBNK-RIKEN-PR301681
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$SPLASH: splash10-004i-0319000000-e037875f6737b8e7c69c
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  56.04971 7.0 7
  79.0528 8.0 8
  79.06026 14.0 14
  80.0488 21.0 21
  81.07247 13.0 13
  82.06495 10.0 10
  94.06969 6.0 6
  105.07546 5.0 5
  110.09447 22.0 22
  121.08817 13.0 13
  145.05405 6.0 6
  156.08052 9.0 9
  158.05965 6.0 6
  159.05675 6.0 6
  159.07045 6.0 6
  160.07213 46.0 46
  160.07892 36.0 36
  161.08386 8.0 8
  166.12029 15.0 15
  166.12726 6.0 6
  169.05434 7.0 7
  172.07838 13.0 13
  172.08948 6.0 6
  173.08533 12.0 12
  174.08443 6.0 6
  174.09392 14.0 14
  182.06149 5.0 5
  183.06012 8.0 8
  183.06975 8.0 8
  183.1076 7.0 7
  184.07469 50.0 50
  186.08838 32.0 32
  188.07005 5.0 5
  189.08337 13.0 13
  195.07478 6.0 6
  196.08134 8.0 8
  198.06316 6.0 6
  198.09 8.0 8
  198.10014 9.0 9
  202.8094 6.0 6
  219.10434 9.0 9
  220.07848 5.0 5
  223.10315 6.0 6
  224.1059 5.0 5
  226.12801 8.0 8
  227.10846 7.0 7
  227.12051 5.0 5
  229.07819 7.0 7
  234.07819 13.0 13
  235.08827 5.0 5
  235.10663 6.0 6
  238.11554 9.0 9
  250.12035 8.0 8
  251.04855 5.0 5
  251.12012 8.0 8
  253.13713 19.0 19
  258.79453 10.0 10
  261.12051 6.0 6
  264.14322 8.0 8
  266.1748 5.0 5
  282.15302 7.0 7
  291.17059 5.0 5
  292.58063 7.0 7
  307.18204 56.0 56
  308.18896 10.0 10
  325.15274 16.0 16
  325.19238 1000.0 999
//