ACCESSION: MSBNK-RIKEN-PR304480
RECORD_TITLE: Voacristine; 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$NAME: Voacristine
CH$COMPOUND_CLASS: Ibogan-type alkaloids
CH$FORMULA: C₂₂H₂₈N₂O₄
CH$EXACT_MASS: 384.476
CH$SMILES: COC(=O)C12CC3CC(C(C)O)C1N(C3)CCC1=C2NC2=C1C=C(OC)C=C2
CH$IUPAC: InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3
CH$LINK: INCHIKEY OYMQKBZMKFJPMH-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 4.609633
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 383.19763094783

PK$SPLASH: splash10-014i-0129000000-391e824a22bf714f1560
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  107.92661 20.0 20
  144.04735 22.0 22
  158.062 99.0 99
  159.0648 21.0 21
  169.05315 17.0 17
  172.05959 18.0 18
  179.06175 27.0 27
  186.07863 42.0 42
  196.03735 20.0 20
  197.06857 16.0 16
  211.05365 21.0 21
  216.36795 24.0 24
  221.08372 19.0 19
  222.08649 44.0 44
  225.05757 23.0 23
  236.10168 20.0 20
  244.09024 31.0 31
  251.08255 21.0 21
  264.11469 27.0 27
  265.12933 18.0 18
  267.13925 20.0 20
  274.10501 16.0 16
  281.16992 16.0 16
  292.11856 27.0 27
  292.15619 16.0 16
  294.10873 17.0 17
  294.12781 18.0 18
  296.12888 20.0 20
  308.1423 21.0 21
  309.1586 20.0 20
  309.17032 44.0 44
  310.1517 45.0 45
  322.91635 16.0 16
  324.13495 42.0 42
  324.16068 17.0 17
  336.13675 21.0 21
  340.12912 20.0 20
  362.69559 26.0 26
  368.17035 1000.0 999
  369.17548 259.0 259
//