ACCESSION: MSBNK-RIKEN-PR304845
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$SMILES: CC=C1CN2CCC34C2CC1C(C=O)=C3NC1=C4C=CC=C1O
CH$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
CH$LINK: INCHIKEY JDOFCMASVRMYJU-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.39095
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 307.14520144783

PK$SPLASH: splash10-00dr-0190000000-146a025c1c9a0d6e8501
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  70.02718 112.0 112
  91.05432 91.0 91
  156.0517 87.0 87
  159.06721 154.0 154
  173.04959 87.0 87
  182.04688 83.0 83
  182.05618 183.0 183
  182.10207 79.0 79
  184.07828 83.0 83
  195.06935 162.0 162
  195.10196 91.0 91
  198.04584 112.0 112
  207.0728 75.0 75
  208.07321 353.0 353
  208.08037 290.0 290
  209.08899 83.0 83
  210.05548 124.0 124
  210.08743 158.0 158
  211.09328 91.0 91
  222.05179 95.0 95
  222.05896 91.0 91
  222.10402 91.0 91
  223.05812 108.0 108
  223.06937 129.0 129
  223.09969 112.0 112
  224.06596 1000.0 999
  224.10504 83.0 83
  224.11499 203.0 203
  224.24194 203.0 203
  225.11613 166.0 166
  233.07315 116.0 116
  236.05969 83.0 83
  236.06917 299.0 299
  236.11339 100.0 100
  237.08032 290.0 290
  238.08606 295.0 295
  238.11055 145.0 145
  239.0791 232.0 232
  239.09435 216.0 216
  246.08052 137.0 137
  249.0975 95.0 95
  250.08321 170.0 170
  261.10553 75.0 75
  262.10022 95.0 95
  263.11932 137.0 137
  279.14209 83.0 83
  307.14099 91.0 91
//