MassBank Record: PR303956



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

ACCESSION: PR303956
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: splash10-02ti-0095000000-7152b49a37777a54de95 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 177.06758 9.0 9 190.06889 7.0 7 205.03497 5.0 5 205.05722 51.0 51 205.06592 108.0 108 206.07632 8.0 8 207.07054 7.0 7 216.05583 6.0 6 216.82127 5.0 5 218.07294 9.0 9 232.05824 10.0 10 233.05974 300.0 300 234.05354 18.0 18 234.06528 49.0 49 234.26633 5.0 5 245.06023 13.0 13 246.05339 5.0 5 246.06696 31.0 31 247.03477 6.0 6 250.00691 5.0 5 250.85382 6.0 6 261.02679 14.0 14 261.05536 880.0 879 261.0864 5.0 5 262.01669 5.0 5 262.05814 135.0 135 262.07205 34.0 34 263.06476 30.0 30 263.08078 7.0 7 264.06909 6.0 6 273.05783 14.0 14 274.04919 6.0 6 275.06747 8.0 8 276.04108 8.0 8 276.98373 5.0 5 288.04605 5.0 5 289.01437 5.0 5 289.05084 577.0 576 290.05084 115.0 115 290.06528 52.0 52 291.04544 13.0 13 291.06583 117.0 117 291.09711 7.0 7 292.05402 5.0 5 292.07083 17.0 17 293.03943 5.0 5 303.05981 10.0 10 303.07489 5.0 5 304.06161 7.0 7 304.08344 5.0 5 307.06369 5.0 5 317.01028 12.0 12 317.04514 1000.0 999 318.04037 67.0 67 318.05698 138.0 138 319.04437 25.0 25 319.05679 23.0 23 319.06921 27.0 27 320.06198 12.0 12 333.03033 8.0 8 336.06946 13.0 13 345.0307 7.0 7 347.0528 157.0 157 347.06381 92.0 92 347.08551 6.0 6 348.05814 16.0 16 349.06812 10.0 10 364.0759 9.0 9 364.09286 15.0 15 //

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