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MassBank Record: MSBNK-RIKEN-PR304837

Vincanidine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR304837
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$SPLASH: splash10-0a4i-0289000000-586660d441b361468b42
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  152.9709 18.0 18
  160.04256 29.0 29
  171.03336 19.0 19
  173.05031 23.0 23
  173.86833 24.0 24
  195.06621 71.0 71
  196.07274 38.0 38
  197.05954 21.0 21
  197.06717 15.0 15
  208.07379 44.0 44
  209.07719 24.0 24
  210.052 17.0 17
  210.07907 16.0 16
  211.09558 19.0 19
  222.06053 19.0 19
  223.06998 23.0 23
  223.09309 29.0 29
  224.06189 34.0 34
  224.0771 17.0 17
  224.10403 18.0 18
  224.11786 35.0 35
  225.11201 19.0 19
  227.0808 23.0 23
  236.07455 37.0 37
  236.10158 20.0 20
  237.07413 24.0 24
  237.08607 32.0 32
  238.08206 55.0 55
  238.09021 97.0 97
  239.08992 68.0 68
  240.1022 34.0 34
  251.09285 49.0 49
  254.70572 25.0 25
  263.09125 17.0 17
  263.12619 15.0 15
  263.13629 36.0 36
  279.14532 27.0 27
  279.15936 57.0 57
  280.13596 26.0 26
  280.14923 20.0 20
  297.99271 22.0 22
  307.14612 1000.0 999
//

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