MassBank Record: MSBNK-RIKEN-PR304675
ACCESSION: MSBNK-RIKEN-PR304675
RECORD_TITLE: Voacamine; 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$NAME: Voacamine
CH$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-0009140000-1effc4b21e918c29871b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
261.12424 116.0 116
297.10239 156.0 156
311.10724 133.0 133
313.15173 104.0 104
352.17642 1000.0 999
352.20361 156.0 156
353.18585 578.0 577
367.19687 584.0 583
368.20178 254.0 254
368.22314 127.0 127
405.20145 272.0 272
477.233 133.0 133
502.2551 127.0 127
507.25879 283.0 283
508.27106 127.0 127
543.2998 139.0 139
549.284 162.0 162
549.30005 318.0 318
550.29858 150.0 150
551.30695 121.0 121
688.37903 104.0 104
703.21277 104.0 104
//
system version 2.2.6-SNAPSHOT