MassBank MassBank Search Contents Download

MassBank Record: PR300676

Vincanidine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300676
RECORD_TITLE: Vincanidine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0a4i-0259000000-206a45492ee8aae5234e
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  142.06927 5.0 5
  146.06152 16.0 16
  147.06413 6.0 6
  159.06396 6.0 6
  160.07147 20.0 20
  166.06596 10.0 10
  170.05841 5.0 5
  172.07912 6.0 6
  174.09288 20.0 20
  175.08818 6.0 6
  181.0629 5.0 5
  183.05925 8.0 8
  183.07068 14.0 14
  184.07812 22.0 22
  185.07262 26.0 26
  186.05754 6.0 6
  187.08665 37.0 37
  196.07497 39.0 39
  197.07112 6.0 6
  197.08397 13.0 13
  198.08409 13.0 13
  198.09337 5.0 5
  199.06961 8.0 8
  199.08612 12.0 12
  200.07455 8.0 8
  202.0862 25.0 25
  207.07092 8.0 8
  208.04283 5.0 5
  209.07979 12.0 12
  210.08351 8.0 8
  210.0923 13.0 13
  211.0929 13.0 13
  212.07608 6.0 6
  213.08009 5.0 5
  215.07054 8.0 8
  215.0843 20.0 20
  215.09167 13.0 13
  221.0889 6.0 6
  222.08453 18.0 18
  222.09721 9.0 9
  223.08 6.0 6
  223.0912 10.0 10
  223.10205 15.0 15
  224.10739 8.0 8
  225.09839 7.0 7
  225.10843 7.0 7
  226.10419 10.0 10
  232.0714 6.0 6
  233.07832 7.0 7
  234.0878 7.0 7
  234.09846 6.0 6
  235.09125 10.0 10
  235.10648 9.0 9
  236.09808 16.0 16
  236.10713 29.0 29
  237.09624 10.0 10
  237.10597 7.0 7
  237.11731 5.0 5
  238.12622 40.0 40
  239.0894 5.0 5
  239.11423 6.0 6
  239.12367 10.0 10
  246.08862 5.0 5
  247.09305 6.0 6
  248.1011 10.0 10
  249.12074 6.0 6
  250.07858 6.0 6
  250.11871 6.0 6
  251.09048 9.0 9
  251.10541 10.0 10
  252.09955 9.0 9
  254.1062 6.0 6
  254.12251 8.0 8
  255.10898 6.0 6
  261.10278 5.0 5
  262.12198 15.0 15
  264.13611 13.0 13
  265.15295 5.0 5
  266.11542 29.0 29
  267.11618 8.0 8
  267.1257 11.0 11
  267.15305 6.0 6
  276.11575 6.0 6
  280.1347 12.0 12
  281.14624 10.0 10
  281.16556 24.0 24
  282.17685 6.0 6
  291.15283 9.0 9
  291.16696 6.0 6
  309.06464 6.0 6
  309.15982 1000.0 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze