ACCESSION: MSBNK-RIKEN-PR304457
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$SPLASH: splash10-001i-0109000000-c506db3ad9eff9c69542
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  94.27563 28.0 28
  140.0657 28.0 28
  145.04909 38.0 38
  158.05591 31.0 31
  171.05713 53.0 53
  184.06091 31.0 31
  184.07274 59.0 59
  186.07501 25.0 25
  194.11989 22.0 22
  197.0713 32.0 32
  211.06737 20.0 20
  221.08479 23.0 23
  223.08334 21.0 21
  223.09377 27.0 27
  251.08293 41.0 41
  264.1283 29.0 29
  281.15466 24.0 24
  291.14761 26.0 26
  309.16318 118.0 118
  337.15909 26.0 26
  339.16315 35.0 35
  340.14038 23.0 23
  367.9501 21.0 21
  368.17575 498.0 498
  369.17319 43.0 43
  369.18909 82.0 82
  370.17651 44.0 44
  370.22458 19.0 19
  382.17957 22.0 22
  383.14526 28.0 28
  383.16296 31.0 31
  383.19904 1000.0 999
//