MassBank Record: PR303958



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

ACCESSION: PR303958
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: splash10-004j-0049000000-46e8c2ea1a4058788477 PK$NUM_PEAK: 117 PK$PEAK: m/z int. rel.int. 164.05847 7.0 7 176.06239 20.0 20 189.06036 6.0 6 189.07126 33.0 33 190.08452 7.0 7 191.08394 19.0 19 191.09299 7.0 7 201.07281 10.0 10 202.0751 14.0 14 204.04753 8.0 8 204.05658 26.0 26 204.07146 5.0 5 205.05518 14.0 14 205.06589 5.0 5 206.06693 11.0 11 217.05637 6.0 6 217.06706 6.0 6 218.06844 24.0 24 218.07805 7.0 7 219.06894 38.0 38 219.08389 104.0 104 220.05769 8.0 8 220.08696 14.0 14 229.06317 12.0 12 232.05206 30.0 30 233.05743 17.0 17 234.06572 25.0 25 235.06741 13.0 13 236.08583 10.0 10 245.06615 17.0 17 246.06697 205.0 205 246.08972 6.0 6 247.0336 8.0 8 247.06963 95.0 95 248.04022 6.0 6 248.06839 10.0 10 248.08583 12.0 12 249.0549 6.0 6 249.08559 6.0 6 250.05896 7.0 7 259.05505 8.0 8 259.07574 10.0 10 260.04379 17.0 17 260.05408 6.0 6 261.04993 22.0 22 261.06998 7.0 7 262.06259 156.0 156 262.07245 46.0 46 263.03546 6.0 6 263.06384 25.0 25 264.07678 13.0 13 266.07159 8.0 8 273.05341 16.0 16 273.06775 11.0 11 274.02631 6.0 6 274.05627 56.0 56 274.06705 131.0 131 275.02866 7.0 7 275.06454 46.0 46 275.07523 103.0 103 276.04874 6.0 6 276.06778 7.0 7 276.0831 49.0 49 277.0535 13.0 13 277.08783 298.0 298 278.09393 63.0 63 279.06616 6.0 6 288.04736 6.0 6 289.07498 10.0 10 290.05896 151.0 151 291.06436 48.0 48 292.06924 11.0 11 303.06271 159.0 159 304.02072 8.0 8 304.0386 27.0 27 304.0737 238.0 238 305.0802 456.0 456 305.92703 5.0 5 306.04849 7.0 7 306.08566 73.0 73 307.09332 10.0 10 316.03644 13.0 13 319.06018 36.0 36 319.07443 26.0 26 320.06787 127.0 127 320.08798 12.0 12 321.07388 66.0 66 322.07605 14.0 14 331.05835 11.0 11 332.06448 7.0 7 333.08463 14.0 14 334.03494 10.0 10 334.06921 18.0 18 335.05496 17.0 17 335.09225 614.0 613 335.92618 6.0 6 336.08722 61.0 61 336.1022 44.0 44 336.99835 5.0 5 337.09814 11.0 11 338.09216 11.0 11 347.0556 7.0 7 349.07037 494.0 494 350.06647 42.0 42 350.07935 74.0 74 350.09274 32.0 32 351.06519 11.0 11 351.08939 13.0 13 361.02261 6.0 6 361.06757 15.0 15 363.02115 5.0 5 363.06311 7.0 7 364.06247 6.0 6 378.06754 73.0 73 378.08881 18.0 18 379.07901 1000.0 999 379.13708 12.0 12 //

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