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MassBank Record: PR304666

Voacamine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR304666
RECORD_TITLE: Voacamine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Voacamine
CH$COMPOUND_CLASS: Ibogan-type alkaloids
CH$FORMULA: C43H52N4O5
CH$EXACT_MASS: 704.912
CH$SMILES: CCC1CC2CN3CCC4=C(NC5=CC(C6CC7C(C(CC8=C6NC6=CC=CC=C86)N(C)CC7=CC)C(=O)OC)=C(OC)C=C45)C(C2)(C13)C(=O)OC
CH$IUPAC: InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3
CH$LINK: INCHIKEY VCMIRXRRQJNZJT-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 4.938133
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 749.39197365183

PK$SPLASH: splash10-0udi-0001001900-f386495de300b2473b55
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  367.19391 21.0 21
  367.22116 34.0 34
  367.23373 40.0 40
  368.20743 71.0 71
  369.82919 24.0 24
  402.42438 23.0 23
  491.04993 21.0 21
  507.23938 23.0 23
  509.24338 28.0 28
  549.2901 23.0 23
  670.79865 23.0 23
  688.33905 55.0 55
  688.36743 34.0 34
  690.36407 23.0 23
  696.90948 24.0 24
  697.11871 28.0 28
  703.3855 1000.0 999
  703.44275 28.0 28
  704.37482 110.0 110
  704.40387 72.0 72
  704.44971 33.0 33
  705.37341 43.0 43
  705.40271 21.0 21
  706.40112 42.0 42
//

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