MassBank Record: PR303962



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

ACCESSION: PR303962
RECORD_TITLE: Justicidin G; 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$NAME: Justicidin G CH$COMPOUND_CLASS: Arylnaphthalene lignans CH$FORMULA: C21H14O7 CH$EXACT_MASS: 378.336 CH$SMILES: COC1=C2OCOC2=CC2=C(C3=C(C=C12)C(=O)OC3)C1=CC=C2OCOC2=C1 CH$IUPAC: InChI=1S/C21H14O7/c1-23-19-12-5-13-14(7-24-21(13)22)18(11(12)6-17-20(19)28-9-27-17)10-2-3-15-16(4-10)26-8-25-15/h2-6H,7-9H2,1H3 CH$LINK: INCHIKEY VINGQMQXGDIELG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.934183 AC$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$FOCUSED_ION: PRECURSOR_M/Z 379.0812292
PK$SPLASH: splash10-004i-0059000000-8b9b30bf0c42aa76fd64 PK$NUM_PEAK: 122 PK$PEAK: m/z int. rel.int. 176.06148 8.0 8 177.06241 14.0 14 178.08531 8.0 8 189.05431 6.0 6 189.06567 28.0 28 189.08205 6.0 6 191.00951 5.0 5 191.08318 17.0 17 192.06198 6.0 6 201.07156 22.0 22 204.05426 19.0 19 204.06349 6.0 6 205.0631 32.0 32 206.07124 12.0 12 206.07709 6.0 6 216.05702 7.0 7 216.94225 6.0 6 217.06116 19.0 19 217.07233 5.0 5 218.0656 26.0 26 218.09442 8.0 8 219.08141 73.0 73 220.05305 9.0 9 220.08022 17.0 17 220.08905 14.0 14 221.04863 8.0 8 231.0403 6.0 6 231.07988 7.0 7 232.05795 18.0 18 233.06407 26.0 26 234.0676 25.0 25 235.07135 16.0 16 235.08475 11.0 11 244.05927 7.0 7 245.06267 12.0 12 246.03685 7.0 7 246.06238 141.0 141 246.07385 109.0 109 247.0666 55.0 55 247.07721 96.0 96 247.09206 16.0 16 247.40686 9.0 9 248.07503 10.0 10 248.08615 11.0 11 249.07809 6.0 6 259.04349 7.0 7 260.04056 9.0 9 260.05551 8.0 8 261.0509 18.0 18 261.06308 8.0 8 262.03397 8.0 8 262.05505 69.0 69 262.06699 149.0 149 263.05518 10.0 10 263.06903 45.0 45 264.0705 20.0 20 264.08792 5.0 5 274.03317 7.0 7 274.04813 21.0 21 274.05743 60.0 60 274.06985 78.0 78 275.0661 132.0 132 275.07895 53.0 53 276.07971 25.0 25 277.05734 14.0 14 277.0755 60.0 60 277.09064 173.0 173 278.07288 17.0 17 278.09131 33.0 33 279.09 9.0 9 288.03433 11.0 11 289.04062 9.0 9 289.0607 16.0 16 290.04074 24.0 24 290.06195 133.0 133 291.04254 8.0 8 291.05673 23.0 23 291.07013 19.0 19 302.05853 7.0 7 303.06232 88.0 88 303.07373 39.0 39 304.03128 5.0 5 304.07147 191.0 191 304.64062 5.0 5 305.08035 493.0 493 306.04428 10.0 10 306.05969 20.0 20 306.0878 99.0 99 307.07977 8.0 8 307.09323 13.0 13 308.10638 7.0 7 318.04984 10.0 10 318.71027 7.0 7 319.05396 17.0 17 319.06927 13.0 13 320.05273 47.0 47 320.06662 72.0 72 320.08102 16.0 16 321.06052 19.0 19 321.08109 21.0 21 331.05261 8.0 8 331.0867 6.0 6 332.05426 6.0 6 333.05194 7.0 7 334.03397 6.0 6 334.04416 15.0 15 335.08139 118.0 118 335.09286 410.0 410 336.08847 107.0 107 336.10165 44.0 44 348.99316 7.0 7 349.07016 449.0 449 350.052 18.0 18 350.07809 88.0 88 350.09363 7.0 7 351.06461 6.0 6 351.0784 12.0 12 378.05487 14.0 14 378.07004 25.0 25 378.08316 39.0 39 379.08145 1000.0 999 379.14545 5.0 5 //

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