MassBank Record: PR303954



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

ACCESSION: PR303954
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: splash10-0002-0039000000-d838d7c5fa744222c444 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 177.06975 29.0 29 189.07059 8.0 8 204.05334 6.0 6 205.06282 140.0 140 206.0676 27.0 27 233.05931 118.0 118 233.61667 5.0 5 234.05678 9.0 9 234.06801 22.0 22 246.07286 5.0 5 261.03113 6.0 6 261.05386 229.0 229 262.04761 29.0 29 262.05911 42.0 42 263.06277 11.0 11 289.04868 124.0 124 290.04559 12.0 12 290.05716 30.0 30 291.06332 22.0 22 292.07684 7.0 7 304.06262 5.0 5 304.07941 9.0 9 317.01071 5.0 5 317.04529 302.0 302 318.04575 68.0 68 318.06134 19.0 19 319.05136 13.0 13 319.06766 11.0 11 320.06836 10.0 10 347.013 6.0 6 347.05536 1000.0 999 347.10336 7.0 7 348.05841 267.0 267 349.04221 10.0 10 349.0705 30.0 30 392.08047 23.0 23 392.09482 85.0 85 393.08862 68.0 68 393.10709 65.0 65 //

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