ACCESSION: MSBNK-RIKEN-PR301655
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$SPLASH: splash10-0o6s-0910000000-14361dca9f4bf61178f8
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  53.04089 61.0 61
  77.02197 64.0 64
  79.05359 240.0 240
  79.05915 61.0 61
  80.0517 152.0 152
  80.05878 64.0 64
  82.06556 67.0 67
  82.06924 52.0 52
  94.06777 58.0 58
  94.07966 61.0 61
  95.07121 55.0 55
  95.07748 64.0 64
  101.03114 52.0 52
  102.05128 164.0 164
  108.05212 73.0 73
  108.08189 55.0 55
  115.05311 140.0 140
  116.04647 82.0 82
  116.05331 94.0 94
  117.0537 131.0 131
  117.05949 556.0 555
  120.08313 122.0 122
  122.09306 64.0 64
  128.04068 146.0 146
  130.06729 73.0 73
  132.04686 61.0 61
  132.08455 76.0 76
  133.08824 61.0 61
  136.11247 73.0 73
  139.05522 61.0 61
  140.05376 70.0 70
  141.04631 91.0 91
  141.06265 100.0 100
  142.06807 52.0 52
  143.06181 85.0 85
  143.07072 289.0 289
  143.07845 152.0 152
  145.05524 337.0 337
  145.06743 146.0 146
  152.04057 61.0 61
  153.0426 70.0 70
  154.05916 140.0 140
  154.06931 559.0 558
  155.05421 58.0 58
  155.07196 249.0 249
  156.07814 182.0 182
  157.05103 158.0 158
  157.09413 79.0 79
  158.06204 277.0 277
  158.52864 52.0 52
  160.075 1000.0 999
  161.0737 52.0 52
  161.08061 61.0 61
  165.03859 88.0 88
  166.05714 82.0 82
  168.03488 58.0 58
  168.07562 76.0 76
  168.08255 64.0 64
  169.05328 246.0 246
  169.07602 116.0 116
  170.03064 55.0 55
  170.06725 167.0 167
  170.10199 55.0 55
  171.064 76.0 76
  172.07486 374.0 374
  172.08704 128.0 128
  173.0695 134.0 134
  173.07985 52.0 52
  174.05061 64.0 64
  174.05858 122.0 122
  181.08484 61.0 61
  182.08345 52.0 52
  183.06911 198.0 198
  183.11395 64.0 64
  186.09074 182.0 182
  188.06532 64.0 64
  188.07979 119.0 119
  188.10034 246.0 246
  192.0773 119.0 119
  194.06013 122.0 122
  194.09358 55.0 55
  195.10468 73.0 73
  196.07043 64.0 64
  196.07925 100.0 100
  197.0892 61.0 61
  198.09465 271.0 271
  200.09506 76.0 76
  204.07246 70.0 70
  206.10202 61.0 61
  206.11536 61.0 61
  208.07675 52.0 52
  210.07654 94.0 94
  211.10155 61.0 61
  212.10469 58.0 58
  217.0898 176.0 176
  218.10068 58.0 58
  219.09291 67.0 67
  220.09666 70.0 70
  221.10272 88.0 88
  226.0898 58.0 58
  232.09543 52.0 52
  233.11566 73.0 73
  235.09337 182.0 182
  235.12042 73.0 73
  249.10567 70.0 70
  250.12276 55.0 55
  271.85382 91.0 91
//