ACCESSION: MSBNK-RIKEN-PR301702
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$SPLASH: splash10-02u1-0910000000-e4068c6451b586d1204d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  67.05894 79.0 79
  77.04031 126.0 126
  79.05354 173.0 173
  80.04811 79.0 79
  82.062 145.0 145
  82.07539 136.0 136
  94.05762 140.0 140
  95.08646 79.0 79
  105.07228 220.0 220
  117.06031 1000.0 999
  117.075 117.0 117
  118.05261 98.0 98
  118.07405 84.0 84
  127.05093 79.0 79
  129.04555 93.0 93
  130.06223 79.0 79
  131.06981 93.0 93
  133.08315 93.0 93
  134.09663 262.0 262
  136.10718 98.0 98
  136.11435 79.0 79
  142.04265 84.0 84
  142.06935 154.0 154
  143.03506 79.0 79
  143.06624 98.0 98
  143.07747 243.0 243
  144.06732 93.0 93
  145.04283 121.0 121
  145.05122 117.0 117
  145.06113 121.0 121
  146.05623 173.0 173
  154.05969 164.0 164
  155.07552 234.0 234
  156.07445 93.0 93
  157.04955 107.0 107
  157.05713 84.0 84
  158.00409 121.0 121
  158.0582 93.0 93
  158.06447 215.0 215
  159.06183 140.0 140
  159.08777 89.0 89
  160.07484 757.0 756
  162.09825 79.0 79
  166.06383 126.0 126
  167.07048 234.0 234
  168.07025 154.0 154
  169.0522 257.0 257
  169.05956 215.0 215
  169.09442 140.0 140
  170.05891 84.0 84
  172.06346 79.0 79
  172.0722 332.0 332
  172.08273 168.0 168
  174.04945 220.0 220
  181.08328 121.0 121
  181.09549 98.0 98
  182.0583 388.0 388
  183.06816 364.0 364
  184.07495 140.0 140
  186.08269 107.0 107
  186.09373 126.0 126
  190.06615 84.0 84
  193.08459 79.0 79
  194.08884 107.0 107
  194.1066 131.0 131
  196.07239 561.0 560
  197.08862 201.0 201
  198.06519 112.0 112
  198.08749 112.0 112
  198.09607 145.0 145
  199.08423 294.0 294
  200.06906 93.0 93
  200.07727 93.0 93
  204.07716 154.0 154
  205.10062 112.0 112
  206.08797 107.0 107
  207.06285 84.0 84
  208.07898 79.0 79
  209.07336 117.0 117
  209.09953 98.0 98
  212.09799 98.0 98
  219.08095 84.0 84
  224.1032 79.0 79
  225.10135 112.0 112
  232.09065 84.0 84
  236.10426 84.0 84
  246.08746 79.0 79
  250.11314 131.0 131
  251.12691 93.0 93
  264.12643 84.0 84
//