ACCESSION: MSBNK-RIKEN-PR308859
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: Annotation level-1

CH$NAME: Vincanidine
CH$COMPOUND_CLASS: 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.39
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 307.1452

PK$SPLASH: splash10-0a4i-0198000000-9557e64c16706d670f80
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  160.03873 18.0 19
  170.0592 55.0 58
  180.08894 27.0 29
  184.07208 19.0 20
  195.06973 19.0 20
  199.0524 25.0 26
  208.0713 46.0 49
  208.08214 30.0 32
  209.07979 26.0 28
  210.06288 18.0 19
  211.07745 28.0 30
  211.09076 46.0 49
  220.06863 30.0 32
  221.08524 24.0 25
  222.05772 65.0 69
  223.05798 33.0 35
  224.07623 18.0 19
  225.07765 21.0 22
  225.11168 20.0 21
  235.05995 25.0 26
  236.07539 41.0 43
  237.08432 53.0 56
  238.07709 21.0 22
  239.0919 185.0 196
  239.10577 15.0 16
  239.60605 18.0 19
  240.09818 81.0 86
  247.07568 50.0 53
  250.09215 45.0 48
  252.10243 49.0 52
  253.10551 27.0 29
  263.12204 26.0 28
  279.19385 18.0 19
  307.1427 943.0 999
//