MassBank Record: PR303953



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

ACCESSION: PR303953
RECORD_TITLE: Jusmicranthin ethyl ether; 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$NAME: Jusmicranthin ethyl ether CH$COMPOUND_CLASS: Arylnaphthalene lignans CH$FORMULA: C22H16O7 CH$EXACT_MASS: 392.363 CH$SMILES: CCOC1OC(=O)C2=C1C(C1=CC3=C(OCO3)C=C1)=C1C3=C(OCO3)C=CC1=C2 CH$IUPAC: InChI=1S/C22H16O7/c1-2-24-22-19-13(21(23)29-22)7-11-4-6-15-20(28-10-26-15)18(11)17(19)12-3-5-14-16(8-12)27-9-25-14/h3-8,22H,2,9-10H2,1H3 CH$LINK: INCHIKEY JJXCEOLNFSCNNE-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.822333 AC$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$FOCUSED_ION: PRECURSOR_M/Z 393.0968793
PK$SPLASH: splash10-0a6r-0490000000-f82193d44d18a593179a PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 151.03249 5.0 5 151.05264 85.0 85 163.04407 7.0 7 163.05203 6.0 6 168.1765 5.0 5 175.05501 53.0 53 176.06096 378.0 378 177.04388 7.0 7 177.06886 426.0 426 178.02432 11.0 11 178.06976 25.0 25 178.07896 32.0 32 187.05403 14.0 14 188.06039 16.0 16 189.06189 23.0 23 189.07091 27.0 27 190.07979 19.0 19 191.04691 8.0 8 195.39175 5.0 5 203.04294 39.0 39 203.05176 21.0 21 204.04564 14.0 14 204.05687 34.0 34 204.07097 7.0 7 205.03093 7.0 7 205.06445 1000.0 999 205.87395 6.0 6 206.05278 14.0 14 206.06934 125.0 125 206.07745 56.0 56 207.06709 11.0 11 215.04652 20.0 20 216.05142 18.0 18 219.0502 7.0 7 232.04666 33.0 33 233.03194 7.0 7 233.06122 338.0 338 234.06729 83.0 83 235.07011 5.0 5 245.05902 9.0 9 247.04182 10.0 10 247.07318 7.0 7 248.04529 6.0 6 260.0517 16.0 16 261.0549 128.0 128 262.05661 14.0 14 262.06497 10.0 10 275.03378 13.0 13 276.02866 7.0 7 276.04327 19.0 19 289.04123 17.0 17 //

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