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
  131.07872 421.0 421
  132.63509 99.0 99
  141.05463 158.0 158
  142.06393 170.0 170
  142.07292 193.0 193
  143.07443 304.0 304
  143.07951 111.0 111
  143.94232 111.0 111
  144.07597 146.0 146
  144.08504 117.0 117
  145.05243 468.0 468
  145.05989 246.0 246
  146.06129 117.0 117
  155.07393 491.0 491
  157.05663 117.0 117
  158.05481 129.0 129
  159.0668 170.0 170
  160.07187 415.0 415
  160.07875 1000.0 999
  161.07915 117.0 117
  166.0696 140.0 140
  167.07602 251.0 251
  167.08632 123.0 123
  168.0811 140.0 140
  169.05382 263.0 263
  170.06477 152.0 152
  172.08902 146.0 146
  175.1021 181.0 181
  182.05966 187.0 187
  183.0546 146.0 146
  183.06676 105.0 105
  183.07721 257.0 257
  184.07111 99.0 99
  185.05219 152.0 152
  186.10063 199.0 199
  190.07703 111.0 111
  191.06081 105.0 105
  192.08301 298.0 298
  193.07925 170.0 170
  196.07336 158.0 158
  197.07877 164.0 164
  197.08914 170.0 170
  198.09216 105.0 105
  200.07619 123.0 123
  205.05954 140.0 140
  205.08868 111.0 111
  206.08618 211.0 211
  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
  216.11139 105.0 105
  217.08749 146.0 146
  218.10028 117.0 117
  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
//