ACCESSION: MSBNK-RIKEN-PR301690
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$SPLASH: splash10-00kb-1910000000-7cbe96575b8e8c39c5a7
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  55.04877 166.0 166
  65.12112 74.0 74
  68.04745 79.0 79
  68.05458 157.0 157
  70.06283 105.0 105
  77.03746 188.0 188
  79.05543 74.0 74
  79.05987 166.0 166
  80.17289 74.0 74
  81.06944 105.0 105
  82.06007 118.0 118
  82.0673 100.0 100
  82.07178 188.0 188
  91.05201 122.0 122
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  115.05277 92.0 92
  115.05816 183.0 183
  117.05215 288.0 288
  117.05799 642.0 641
  118.05072 157.0 157
  118.06273 87.0 87
  120.8837 79.0 79
  121.09132 92.0 92
  129.05997 122.0 122
  130.06618 162.0 162
  131.04912 79.0 79
  132.07739 109.0 109
  138.1264 105.0 105
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  143.06972 284.0 284
  143.07648 201.0 201
  145.04674 223.0 223
  145.0531 1000.0 999
  145.06012 454.0 454
  146.0558 266.0 266
  146.06387 87.0 87
  147.06982 157.0 157
  154.07201 279.0 279
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  156.06837 127.0 127
  156.07874 197.0 197
  157.08394 135.0 135
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  160.0739 463.0 463
  161.07881 218.0 218
  163.88467 79.0 79
  165.04601 79.0 79
  166.06421 83.0 83
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  168.07974 87.0 87
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  170.07242 87.0 87
  170.08554 170.0 170
  171.05072 74.0 74
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  184.06569 87.0 87
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  193.0677 92.0 92
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  198.08728 74.0 74
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  205.09363 79.0 79
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  235.08093 79.0 79
  239.12515 144.0 144
  251.10904 118.0 118
  274.12622 109.0 109
  293.1087 79.0 79
//