ACCESSION: MSBNK-RIKEN-PR304484
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$SPLASH: splash10-00di-0790000000-dc93367b90fcc70d0412
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  91.72381 84.0 84
  118.06386 61.0 61
  131.03249 64.0 64
  144.03958 235.0 235
  145.04779 195.0 195
  156.04794 70.0 70
  157.04721 215.0 215
  158.0565 227.0 227
  168.03223 81.0 81
  170.04512 73.0 73
  171.05661 172.0 172
  171.0629 64.0 64
  172.07523 84.0 84
  182.0535 128.0 128
  184.08374 76.0 76
  185.08789 90.0 90
  186.07466 58.0 58
  195.12347 70.0 70
  197.06647 67.0 67
  206.09213 52.0 52
  209.06853 52.0 52
  215.06293 58.0 58
  221.08366 1000.0 999
  222.09703 442.0 442
  223.07185 84.0 84
  223.08905 84.0 84
  236.07335 73.0 73
  236.11551 113.0 113
  237.0601 58.0 58
  255.09946 52.0 52
  263.12201 163.0 163
  264.10489 58.0 58
  265.12915 58.0 58
  291.11755 58.0 58
  309.12991 58.0 58
  309.1568 67.0 67
  309.19067 84.0 84
  309.90472 58.0 58
//