ACCESSION: MSBNK-RIKEN-PR300696
RECORD_TITLE: Vincanidine; 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$NAME: Vincanidine
CH$COMPOUND_CLASS: Strychnos alkaloids
CH$FORMULA: C₁₉H₂₀N₂O₂
CH$EXACT_MASS: 308.381
CH$SMILES: C\C=C1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(C=O)=C3NC1=C4C=CC=C1O
CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21/h2-5,10,12,16,20,23H,6-9H2,1H3/b11-2-/t12-,16-,19+/m0/s1
CH$LINK: INCHIKEY JDOFCMASVRMYJU-JYTRXFNOSA-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 3.37885
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 309.1597543

PK$SPLASH: splash10-0a4i-0259000000-2c54dafe4fa4e624f74c
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  104.06037 6.0 6
  120.08395 6.0 6
  146.05559 9.0 9
  146.06393 13.0 13
  147.06848 6.0 6
  156.06178 5.0 5
  159.07153 6.0 6
  160.06772 6.0 6
  160.0755 18.0 18
  166.07382 6.0 6
  170.0639 6.0 6
  171.06941 9.0 9
  183.06139 17.0 17
  183.07155 10.0 10
  184.0757 23.0 23
  185.07141 9.0 9
  185.07759 17.0 17
  186.05821 6.0 6
  187.08568 19.0 19
  188.09926 5.0 5
  192.07375 7.0 7
  194.09801 11.0 11
  196.07581 23.0 23
  197.06831 8.0 8
  197.08376 15.0 15
  198.09531 8.0 8
  200.06328 11.0 11
  200.08128 5.0 5
  202.08041 10.0 10
  202.08913 18.0 18
  203.08647 13.0 13
  207.06622 11.0 11
  208.07632 10.0 10
  209.07765 9.0 9
  210.05116 5.0 5
  210.09227 10.0 10
  212.06915 6.0 6
  215.08395 30.0 30
  217.08594 7.0 7
  218.1003 7.0 7
  220.08163 7.0 7
  221.08347 17.0 17
  222.08672 13.0 13
  223.09033 7.0 7
  223.09697 21.0 21
  224.09157 8.0 8
  224.10037 25.0 25
  225.07448 7.0 7
  225.11472 7.0 7
  233.09375 5.0 5
  234.08127 11.0 11
  234.0968 9.0 9
  235.1068 14.0 14
  236.10948 29.0 29
  237.09645 15.0 15
  237.1116 22.0 22
  238.12109 36.0 36
  239.12309 6.0 6
  246.09381 9.0 9
  248.10577 17.0 17
  249.10606 14.0 14
  250.12392 17.0 17
  251.10229 10.0 10
  251.12875 6.0 6
  252.097 10.0 10
  252.12846 7.0 7
  252.14267 28.0 28
  253.1347 9.0 9
  254.12025 16.0 16
  262.11856 10.0 10
  263.11441 6.0 6
  264.13641 7.0 7
  264.1492 7.0 7
  265.13248 13.0 13
  266.10956 6.0 6
  266.11755 17.0 17
  267.1254 7.0 7
  276.12979 7.0 7
  280.13428 6.0 6
  281.17233 9.0 9
  309.11462 12.0 12
  309.16013 1000.0 999
  309.21451 8.0 8
//