ACCESSION: MSBNK-RIKEN-PR301699
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$SPLASH: splash10-03dr-1941000000-0416f7955d909bc7b6bc
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  65.03757 18.0 18
  79.04887 24.0 24
  79.05455 81.0 81
  79.06297 22.0 22
  79.09701 21.0 21
  80.05343 57.0 57
  81.06087 30.0 30
  81.06934 88.0 88
  81.07561 30.0 30
  82.07352 33.0 33
  93.07076 45.0 45
  95.05324 22.0 22
  95.07521 26.0 26
  95.08469 19.0 19
  96.08545 30.0 30
  105.063 21.0 21
  105.07055 25.0 25
  106.06099 47.0 47
  107.06599 23.0 23
  107.07147 32.0 32
  109.08679 33.0 33
  110.08844 37.0 37
  116.29066 22.0 22
  118.06638 18.0 18
  122.09362 41.0 41
  124.11324 39.0 39
  130.06068 26.0 26
  131.08177 19.0 19
  134.09119 96.0 96
  134.66745 20.0 20
  135.10257 26.0 26
  136.07207 23.0 23
  136.11221 67.0 67
  137.11728 18.0 18
  138.13205 19.0 19
  141.06036 29.0 29
  143.08705 23.0 23
  147.07156 21.0 21
  147.08994 28.0 28
  148.06551 21.0 21
  148.0798 19.0 19
  157.03255 25.0 25
  158.0593 40.0 40
  159.06767 21.0 21
  160.04967 23.0 23
  160.07591 1000.0 999
  161.08287 60.0 60
  162.08533 29.0 29
  162.09613 20.0 20
  166.06165 29.0 29
  166.11879 95.0 95
  166.12643 78.0 78
  166.43123 18.0 18
  169.05173 24.0 24
  170.0594 22.0 22
  172.06667 57.0 57
  172.0784 225.0 225
  173.08388 129.0 129
  173.0907 53.0 53
  174.05847 39.0 39
  175.09677 46.0 46
  176.10416 21.0 21
  177.10655 49.0 49
  181.09088 24.0 24
  182.06874 47.0 47
  184.07532 290.0 290
  184.11249 21.0 21
  185.08051 88.0 88
  186.05463 50.0 50
  186.09366 341.0 341
  187.05978 22.0 22
  189.08148 177.0 177
  196.06717 21.0 21
  196.10841 19.0 19
  197.09602 25.0 25
  198.09096 212.0 212
  199.09344 18.0 18
  200.06825 82.0 82
  200.10585 19.0 19
  200.52962 44.0 44
  201.08459 23.0 23
  202.07739 63.0 63
  202.09286 40.0 40
  203.08672 19.0 19
  204.06773 19.0 19
  206.10078 21.0 21
  210.08691 21.0 21
  210.09973 44.0 44
  211.09972 31.0 31
  212.09821 31.0 31
  212.10847 25.0 25
  214.04863 18.0 18
  214.09041 20.0 20
  216.09198 18.0 18
  216.10126 18.0 18
  219.11368 22.0 22
  221.07629 21.0 21
  221.11749 30.0 30
  222.11661 23.0 23
  223.08708 23.0 23
  224.07881 18.0 18
  224.11249 36.0 36
  225.10251 21.0 21
  226.11737 23.0 23
  226.12784 26.0 26
  227.10902 24.0 24
  227.12132 23.0 23
  234.09033 32.0 32
  235.08182 24.0 24
  236.10831 25.0 25
  237.09891 28.0 28
  237.11081 21.0 21
  238.10677 28.0 28
  240.11748 19.0 19
  246.09406 21.0 21
  248.15546 21.0 21
  249.09991 27.0 27
  249.1093 21.0 21
  251.11353 54.0 54
  251.12372 19.0 19
  252.13004 22.0 22
  253.09836 25.0 25
  253.11208 18.0 18
  253.13377 279.0 279
  254.12077 42.0 42
  254.13228 37.0 37
  258.12909 21.0 21
  262.11322 22.0 22
  264.1395 42.0 42
  265.11429 21.0 21
  265.13901 50.0 50
  266.13779 22.0 22
  277.12811 21.0 21
  277.14178 25.0 25
  278.14902 26.0 26
  278.1647 71.0 71
  279.13474 20.0 20
  279.14761 19.0 19
  280.15543 18.0 18
  280.16483 19.0 19
  282.14264 63.0 63
  282.155 26.0 26
  283.14798 22.0 22
  284.15167 25.0 25
  297.20331 57.0 57
  307.17783 193.0 193
  308.10165 18.0 18
  308.17892 36.0 36
  308.18729 17.0 17
  325.15936 45.0 45
  325.17477 62.0 62
  325.19693 260.0 260
//