ACCESSION: MSBNK-RIKEN-PR301667
RECORD_TITLE: Quinidine; 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$NAME: Quinidine
CH$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 3.314
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$SPLASH: splash10-02tc-1910000000-522da1509583d2dc6320
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  65.04151 104.0 104
  67.0555 281.0 281
  68.05798 61.0 61
  77.04109 72.0 72
  79.05467 403.0 403
  80.04916 201.0 201
  80.05784 65.0 65
  81.06831 309.0 309
  81.07864 76.0 76
  82.06766 327.0 327
  86.05522 83.0 83
  93.07075 86.0 86
  94.06625 97.0 97
  95.06666 83.0 83
  103.0546 61.0 61
  106.06693 97.0 97
  107.0492 65.0 65
  108.08606 86.0 86
  115.03239 137.0 137
  115.05445 273.0 273
  117.05847 737.0 736
  118.05279 83.0 83
  118.06364 133.0 133
  118.07257 61.0 61
  123.09964 65.0 65
  127.05663 158.0 158
  128.04822 72.0 72
  130.06358 101.0 101
  130.06946 61.0 61
  132.07988 83.0 83
  134.05748 61.0 61
  141.05811 590.0 589
  142.0508 86.0 86
  142.06299 68.0 68
  142.94841 72.0 72
  143.06473 309.0 309
  143.07513 612.0 611
  144.06467 122.0 122
  144.07983 61.0 61
  145.05046 583.0 582
  146.05133 155.0 155
  146.06375 72.0 72
  154.05418 68.0 68
  154.06854 597.0 596
  155.06499 349.0 349
  155.07556 158.0 158
  156.07936 187.0 187
  157.05022 288.0 288
  157.30873 65.0 65
  158.06129 72.0 72
  159.06717 489.0 489
  160.07809 1000.0 999
  160.09354 61.0 61
  161.07362 79.0 79
  166.058 137.0 137
  166.06908 90.0 90
  166.07477 108.0 108
  167.06244 158.0 158
  167.0757 367.0 367
  167.09686 76.0 76
  168.07439 360.0 360
  169.04375 187.0 187
  169.05107 353.0 353
  169.07951 108.0 108
  170.05769 119.0 119
  170.06729 68.0 68
  172.01639 79.0 79
  172.06818 173.0 173
  172.07846 72.0 72
  173.03357 119.0 119
  174.05144 219.0 219
  176.07211 83.0 83
  179.06792 140.0 140
  179.08101 65.0 65
  180.07307 86.0 86
  181.10062 65.0 65
  182.05511 165.0 165
  182.06386 90.0 90
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  183.08231 90.0 90
  183.09204 72.0 72
  184.07573 65.0 65
  185.0882 72.0 72
  186.08638 104.0 104
  186.09767 108.0 108
  187.05931 72.0 72
  188.07069 345.0 345
  188.09575 126.0 126
  189.08302 76.0 76
  192.08618 119.0 119
  193.07321 61.0 61
  195.09184 79.0 79
  196.05867 72.0 72
  197.06599 97.0 97
  197.08519 65.0 65
  198.07036 65.0 65
  198.08865 137.0 137
  206.08781 219.0 219
  206.10382 101.0 101
  207.08447 72.0 72
  207.09494 72.0 72
  210.06766 83.0 83
  210.10945 68.0 68
  211.08031 97.0 97
  212.46495 79.0 79
  218.0824 72.0 72
  219.09799 155.0 155
  220.07516 79.0 79
  221.12141 97.0 97
  222.08922 83.0 83
  224.11169 97.0 97
  233.10916 68.0 68
  234.08612 212.0 212
  235.13501 76.0 76
  235.6972 119.0 119
  237.27431 76.0 76
  237.87567 101.0 101
  238.09685 61.0 61
  248.10774 101.0 101
  251.12108 72.0 72
  252.1149 205.0 205
  258.12134 140.0 140
  261.1351 68.0 68
//