MassBank Record: PR301527



 (-)-Eburnamonine; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR301527
RECORD_TITLE: (-)-Eburnamonine; 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$NAME: (-)-Eburnamonine CH$COMPOUND_CLASS: Eburnan-type alkaloids CH$FORMULA: C19H22N2O CH$EXACT_MASS: 294.398 CH$SMILES: CCC12CCCN3CCC4=C(C13)N(C1=CC=CC=C41)C(=O)C2 CH$IUPAC: InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3 CH$LINK: INCHIKEY WYJAPUKIYAZSEM-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.648283 AC$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$FOCUSED_ION: PRECURSOR_M/Z 295.1804898
PK$SPLASH: splash10-0002-0090000000-ce5be55a7748afd17767 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 70.06744 6.0 6 84.08098 10.0 10 144.07932 21.0 21 150.09036 7.0 7 152.10672 11.0 11 168.08044 9.0 9 180.08104 6.0 6 181.08701 8.0 8 182.09482 7.0 7 194.09734 6.0 6 195.10326 9.0 9 196.07552 7.0 7 196.10942 7.0 7 197.08257 19.0 19 198.08922 5.0 5 210.09509 5.0 5 210.13074 10.0 10 211.09738 6.0 6 212.11053 5.0 5 222.09344 10.0 10 223.09564 15.0 15 223.10924 9.0 9 224.1077 10.0 10 224.12434 10.0 10 224.13718 9.0 9 225.11415 9.0 9 226.11243 5.0 5 226.12268 18.0 18 227.12338 5.0 5 236.10657 8.0 8 236.14452 9.0 9 237.1095 11.0 11 238.12341 84.0 84 238.16441 6.0 6 239.12776 16.0 16 249.1143 10.0 10 252.1376 19.0 19 252.14726 9.0 9 253.17064 33.0 33 254.17677 6.0 6 264.1395 18.0 18 266.15298 62.0 62 267.15015 11.0 11 267.16196 8.0 8 278.15121 7.0 7 295.18121 1000.0 999 295.22983 28.0 28 //

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