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MassBank Record: MSBNK-RIKEN-PR301678

Quinine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR301678
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$SPLASH: splash10-03dl-1920000000-d70f22eb2c9467c7784b
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  67.04102 123.0 123
  77.04002 129.0 129
  79.05132 281.0 281
  81.06653 117.0 117
  81.07122 111.0 111
  81.07804 146.0 146
  82.06602 105.0 105
  90.04787 105.0 105
  90.37177 228.0 228
  91.05138 251.0 251
  92.11407 287.0 287
  93.07224 310.0 310
  95.07166 140.0 140
  110.05879 146.0 146
  116.03838 111.0 111
  116.05136 135.0 135
  117.04746 246.0 246
  117.05655 561.0 560
  117.0699 99.0 99
  118.05949 99.0 99
  129.06456 140.0 140
  130.0674 246.0 246
  130.0744 117.0 117
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  142.06393 170.0 170
  142.07292 193.0 193
  143.07443 304.0 304
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  143.94232 111.0 111
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  145.05989 246.0 246
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  158.05481 129.0 129
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  168.0811 140.0 140
  169.05382 263.0 263
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  175.1021 181.0 181
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  183.0546 146.0 146
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  183.07721 257.0 257
  184.07111 99.0 99
  185.05219 152.0 152
  186.10063 199.0 199
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  197.07877 164.0 164
  197.08914 170.0 170
  198.09216 105.0 105
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  205.08868 111.0 111
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  207.07068 123.0 123
  208.06808 99.0 99
  209.0681 117.0 117
  209.08746 123.0 123
  209.50412 123.0 123
  211.09825 251.0 251
  214.07578 117.0 117
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  217.08749 146.0 146
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  219.10921 146.0 146
  220.09349 129.0 129
  224.10057 135.0 135
  233.08766 99.0 99
  234.11636 123.0 123
  235.13744 105.0 105
  246.09073 135.0 135
//

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