MassBank Record: MSBNK-RIKEN-PR300004
ACCESSION: MSBNK-RIKEN-PR300004
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$SMILES: COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(C3)CCC1=C2NC2=C1C=C(OC)C=C2
CH$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/t12-,13+,16+,20-,22+/m0/s1
CH$LINK: INCHIKEY
OYMQKBZMKFJPMH-VJMPXSKLSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.611467
AC$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$FOCUSED_ION: PRECURSOR_M/Z 385.2121838
PK$SPLASH: splash10-000i-0009000000-912ce4a8adf37da813f4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
122.09467 9.0 9
136.11241 32.0 32
148.10985 7.0 7
174.0916 28.0 28
186.09102 14.0 14
187.08986 5.0 5
198.09216 8.0 8
200.10876 6.0 6
201.10509 8.0 8
210.08525 6.0 6
210.09453 11.0 11
244.09569 6.0 6
246.11449 5.0 5
251.11909 8.0 8
279.14856 6.0 6
292.15735 9.0 9
293.16226 8.0 8
307.18253 44.0 44
308.17407 8.0 8
308.18338 16.0 16
335.1748 61.0 61
336.17999 8.0 8
367.2016 151.0 151
368.20596 40.0 40
369.20694 6.0 6
385.14966 8.0 8
385.21191 1000.0 999
385.26913 28.0 28
//