MassBank Record: PR303957



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

ACCESSION: PR303957
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-c978115eb100bb30fcd7 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 151.05061 42.0 42 151.05803 45.0 45 152.05606 7.0 7 168.17618 6.0 6 169.0201 5.0 5 175.0545 46.0 46 176.03706 13.0 13 176.06239 470.0 470 176.10667 7.0 7 176.26143 6.0 6 177.04994 11.0 11 177.06844 351.0 351 178.063 9.0 9 178.07509 64.0 64 179.07938 7.0 7 187.05341 15.0 15 187.0607 7.0 7 188.06149 7.0 7 189.07106 53.0 53 190.07242 20.0 20 190.08098 13.0 13 191.0443 6.0 6 191.08951 5.0 5 192.07303 5.0 5 203.05006 45.0 45 204.05403 74.0 74 205.03644 6.0 6 205.06529 1000.0 999 205.74527 5.0 5 206.03726 9.0 9 206.06918 172.0 172 207.07404 12.0 12 216.06259 6.0 6 217.06082 5.0 5 218.06949 8.0 8 223.57416 7.0 7 231.04002 27.0 27 232.05515 23.0 23 233.03075 7.0 7 233.05998 353.0 353 234.06532 72.0 72 235.05882 8.0 8 235.06981 12.0 12 243.98099 6.0 6 245.06876 6.0 6 246.0799 7.0 7 249.05811 7.0 7 259.02936 9.0 9 260.05594 12.0 12 261.04886 27.0 27 261.06097 52.0 52 262.05679 11.0 11 262.06726 9.0 9 275.03232 15.0 15 289.04794 20.0 20 290.03275 6.0 6 290.05762 16.0 16 //

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