ACCESSION: MSBNK-RIKEN-PR301693
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$SPLASH: splash10-004i-0319000000-546aa5c44e7537896ed3
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  80.04984 12.0 12
  96.07858 6.0 6
  108.07796 7.0 7
  110.09828 8.0 8
  134.15393 6.0 6
  138.13219 15.0 15
  157.09007 7.0 7
  160.05861 16.0 16
  160.07751 93.0 93
  161.0715 9.0 9
  166.13367 15.0 15
  172.0704 9.0 9
  172.08205 20.0 20
  173.09184 15.0 15
  174.09309 5.0 5
  184.07239 19.0 19
  184.07939 8.0 8
  185.07869 9.0 9
  186.05885 8.0 8
  186.08688 10.0 10
  186.09406 13.0 13
  187.09753 12.0 12
  189.08667 5.0 5
  196.07321 10.0 10
  196.10492 5.0 5
  198.08983 12.0 12
  198.10161 9.0 9
  199.09778 15.0 15
  200.07829 5.0 5
  202.08357 14.0 14
  202.10237 7.0 7
  215.13026 6.0 6
  220.08667 6.0 6
  225.11362 9.0 9
  227.12979 5.0 5
  235.08969 7.0 7
  239.12923 6.0 6
  250.11368 7.0 7
  251.11943 9.0 9
  253.11436 7.0 7
  253.13289 29.0 29
  253.14006 15.0 15
  262.12643 8.0 8
  264.15771 7.0 7
  264.55042 7.0 7
  265.13632 8.0 8
  265.14948 6.0 6
  266.1384 5.0 5
  266.15323 13.0 13
  279.1402 11.0 11
  282.15231 5.0 5
  307.15936 13.0 13
  307.17972 34.0 34
  308.19113 5.0 5
  309.20404 5.0 5
  325.11331 6.0 6
  325.15411 10.0 10
  325.19034 1000.0 999
//