ACCESSION: MSBNK-RIKEN-PR304465
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$SPLASH: splash10-014i-0229000000-0acce3af8041f41d5519
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  137.06197 16.0 16
  138.01114 14.0 14
  144.04153 14.0 14
  146.06042 36.0 36
  147.39943 21.0 21
  148.94348 17.0 17
  157.05099 19.0 19
  158.05251 15.0 15
  158.06279 37.0 37
  159.06487 19.0 19
  171.05618 16.0 16
  172.0571 16.0 16
  183.05247 17.0 17
  184.0703 22.0 22
  185.0699 16.0 16
  186.07751 46.0 46
  186.08568 31.0 31
  223.08789 53.0 53
  223.10382 14.0 14
  224.10019 24.0 24
  224.97318 20.0 20
  229.07715 22.0 22
  238.09676 19.0 19
  238.12639 18.0 18
  242.08069 21.0 21
  249.07083 35.0 35
  263.08154 14.0 14
  263.1163 17.0 17
  264.12186 30.0 30
  265.12021 21.0 21
  265.13812 22.0 22
  266.09842 17.0 17
  266.11414 24.0 24
  266.14175 26.0 26
  292.13992 20.0 20
  295.12631 20.0 20
  295.14673 14.0 14
  309.15311 42.0 42
  309.16803 31.0 31
  321.15918 14.0 14
  323.1427 14.0 14
  324.14786 19.0 19
  336.14456 15.0 15
  341.13605 17.0 17
  347.40561 24.0 24
  368.14554 22.0 22
  368.17252 1000.0 999
  369.17764 146.0 146
  383.15292 15.0 15
  383.19415 46.0 46
//