ACCESSION: MSBNK-RIKEN-PR301645
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$SPLASH: splash10-044i-1910000000-064afeb6a13914d8508c
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  55.05939 115.0 115
  67.05556 74.0 74
  67.58955 70.0 70
  77.03751 96.0 96
  79.05365 467.0 467
  80.04641 63.0 63
  80.05201 78.0 78
  81.05762 74.0 74
  82.07105 115.0 115
  82.07677 122.0 122
  91.0504 189.0 189
  91.05735 111.0 111
  93.05953 126.0 126
  94.06146 178.0 178
  94.06789 74.0 74
  95.0722 181.0 181
  96.08283 63.0 63
  102.04745 122.0 122
  103.04779 67.0 67
  109.06984 78.0 78
  109.08549 63.0 63
  109.0935 78.0 78
  115.05724 133.0 133
  116.04158 74.0 74
  116.04827 163.0 163
  117.05699 689.0 688
  117.06824 237.0 237
  120.08691 104.0 104
  122.09068 74.0 74
  127.05181 100.0 100
  129.05472 141.0 141
  129.0656 133.0 133
  130.06248 89.0 89
  132.09094 144.0 144
  134.10159 144.0 144
  141.05614 93.0 93
  142.05878 204.0 204
  142.06464 63.0 63
  143.01576 81.0 81
  143.06229 81.0 81
  143.07858 163.0 163
  144.07797 226.0 226
  145.04968 222.0 222
  145.63829 78.0 78
  146.05727 248.0 248
  146.06877 85.0 85
  147.06956 96.0 96
  153.05771 85.0 85
  154.06276 337.0 337
  154.07187 304.0 304
  155.07973 130.0 130
  156.04704 233.0 233
  156.07765 144.0 144
  157.05821 111.0 111
  157.08257 89.0 89
  158.06969 133.0 133
  159.06802 200.0 200
  159.0778 96.0 96
  160.05847 189.0 189
  160.06894 300.0 300
  160.07625 1000.0 999
  161.07489 74.0 74
  161.08928 81.0 81
  165.06633 141.0 141
  167.07094 152.0 152
  167.07951 226.0 226
  168.05508 89.0 89
  168.06918 196.0 196
  168.07701 85.0 85
  169.08128 122.0 122
  170.06035 322.0 322
  171.06543 74.0 74
  172.06812 348.0 348
  172.07979 78.0 78
  174.05321 67.0 67
  174.06094 74.0 74
  180.07318 81.0 81
  180.08405 78.0 78
  181.0477 74.0 74
  182.0582 63.0 63
  182.06638 78.0 78
  182.09436 74.0 74
  183.07031 159.0 159
  184.08043 244.0 244
  184.1208 74.0 74
  185.08556 63.0 63
  186.061 181.0 181
  188.08693 100.0 100
  189.07558 104.0 104
  191.06641 78.0 78
  193.08963 241.0 241
  195.06891 167.0 167
  196.07062 74.0 74
  196.09593 93.0 93
  197.08017 78.0 78
  198.09834 133.0 133
  204.0874 70.0 70
  205.0768 81.0 81
  206.06543 81.0 81
  207.07144 63.0 63
  208.08459 122.0 122
  209.08809 67.0 67
  210.08751 152.0 152
  210.09607 148.0 148
  211.08328 89.0 89
  212.09843 70.0 70
  217.09505 100.0 100
  219.70483 70.0 70
  221.05833 104.0 104
  222.0941 96.0 96
  225.09413 63.0 63
  238.1297 81.0 81
  248.10133 74.0 74
  248.12732 63.0 63
  251.10896 67.0 67
  275.15359 74.0 74
//