MassBank Record: PR303949



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

ACCESSION: PR303949
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-0590000000-3654cbbeee65bfe8496e PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 151.05275 58.0 58 152.05426 15.0 15 175.05496 69.0 69 176.06313 465.0 465 176.11627 5.0 5 176.12657 8.0 8 177.04262 8.0 8 177.07004 387.0 387 178.06802 22.0 22 178.07677 27.0 27 179.08464 9.0 9 187.04251 5.0 5 187.05521 13.0 13 187.06306 14.0 14 187.9682 5.0 5 188.05669 23.0 23 189.067 53.0 53 189.08051 15.0 15 189.08778 6.0 6 190.06723 12.0 12 190.08014 16.0 16 191.04153 13.0 13 191.06021 7.0 7 203.04372 34.0 34 203.05487 24.0 24 204.05838 25.0 25 205.03607 19.0 19 205.06476 1000.0 999 205.09929 5.0 5 206.06743 93.0 93 206.0777 47.0 47 206.53961 6.0 6 207.06371 14.0 14 215.0542 7.0 7 217.07112 14.0 14 220.03816 5.0 5 220.04514 10.0 10 232.03824 9.0 9 232.05818 9.0 9 232.07079 5.0 5 233.03317 12.0 12 233.0547 221.0 221 233.06541 188.0 188 234.06401 45.0 45 235.07935 7.0 7 243.05424 9.0 9 245.06766 8.0 8 246.06477 15.0 15 249.06052 8.0 8 261.05548 131.0 131 262.05811 39.0 39 262.07715 13.0 13 262.09467 6.0 6 275.02319 5.0 5 276.03967 12.0 12 288.04681 5.0 5 289.04868 8.0 8 //

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