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MassBank Record: MSBNK-RIKEN-PR304861

Vincanidine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR304861
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$SPLASH: splash10-05fr-0290000000-4f1229118da18a2b9fdf
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  91.0529 99.0 99
  158.067 158.0 158
  159.06789 88.0 88
  167.07405 99.0 99
  171.076 211.0 211
  172.08023 148.0 148
  183.05226 141.0 141
  195.06783 102.0 102
  195.08075 106.0 106
  197.07744 70.0 70
  197.08597 116.0 116
  198.05719 67.0 67
  208.06546 67.0 67
  208.08173 232.0 232
  209.08333 268.0 268
  210.05595 70.0 70
  210.07869 63.0 63
  210.09117 70.0 70
  211.09621 81.0 81
  220.06992 74.0 74
  222.05565 338.0 338
  222.08202 92.0 92
  223.0529 88.0 88
  223.06496 85.0 85
  223.0782 120.0 120
  224.07088 1000.0 999
  224.10533 148.0 148
  237.06644 106.0 106
  237.08882 180.0 180
  237.12508 85.0 85
  238.07475 151.0 151
  238.08496 74.0 74
  239.0925 148.0 148
  239.10332 134.0 134
  249.11055 99.0 99
  250.08069 134.0 134
  250.09737 74.0 74
  250.10568 70.0 70
  252.10016 106.0 106
  254.11076 67.0 67
  263.13184 70.0 70
  279.15903 92.0 92
  289.14279 99.0 99
  307.14587 194.0 194
//

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