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MassBank Record: PR301292

Germbudine; LC-ESI-QTOF; MS2

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

ACCESSION: PR301292
RECORD_TITLE: Germbudine; 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$NAME: Germbudine
CH$COMPOUND_CLASS: Cerveratrum-type alkaloids
CH$FORMULA: C37H59NO12
CH$EXACT_MASS: 709.874
CH$SMILES: CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CC(O)C3C12O)C4(C)CCC5OC(=O)C(C)(O)C(C)O
CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3
CH$LINK: INCHIKEY LWSPRPDSPCBAKK-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 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 4.64755
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 710.4110028

PK$SPLASH: splash10-03di-0000004900-ac2c38ee7f46e21507af
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  154.1218 6.0 6
  456.27478 18.0 18
  457.27719 6.0 6
  474.28662 28.0 28
  475.28561 9.0 9
  558.34125 16.0 16
  558.36053 6.0 6
  572.32562 9.0 9
  590.33881 18.0 18
  674.39526 14.0 14
  692.40222 296.0 296
  693.40417 129.0 129
  694.41022 37.0 37
  695.41675 6.0 6
  710.31189 7.0 7
  710.33954 9.0 9
  710.41302 1000.0 999
  710.49139 13.0 13
//

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