MassBank Record: PR303960



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

ACCESSION: PR303960
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: splash10-0002-0095000000-452b2d43554da07147e4 PK$NUM_PEAK: 257 PK$PEAK: m/z int. rel.int. 109.51596 6.0 6 136.33722 6.0 6 157.03368 12.0 12 175.9552 5.0 5 178.08011 6.0 6 179.08241 10.0 10 182.07034 7.0 7 185.98824 8.0 8 186.73148 10.0 10 189.06871 138.0 138 190.08101 31.0 31 191.08888 56.0 56 192.05359 8.0 8 192.06226 7.0 7 192.0851 11.0 11 193.09811 7.0 7 193.64232 8.0 8 196.91344 13.0 13 199.38069 9.0 9 201.02979 7.0 7 201.06049 12.0 12 201.07167 56.0 56 201.5705 8.0 8 202.06581 9.0 9 202.07587 26.0 26 202.72282 7.0 7 203.08328 10.0 10 204.01021 8.0 8 204.02544 8.0 8 204.04942 8.0 8 204.0647 14.0 14 204.63286 10.0 10 204.81998 8.0 8 204.86436 7.0 7 205.06688 28.0 28 205.11218 9.0 9 206.0695 48.0 48 206.23325 15.0 15 207.0766 10.0 10 215.09798 7.0 7 217.06915 130.0 130 218.04649 8.0 8 218.07281 58.0 58 218.08626 12.0 12 219.07915 267.0 267 219.09067 83.0 83 220.02696 7.0 7 220.08267 61.0 61 221.05513 5.0 5 221.08478 11.0 11 222.05948 5.0 5 224.57066 12.0 12 229.04773 6.0 6 229.06604 36.0 36 230.07013 5.0 5 230.07739 6.0 6 231.07875 27.0 27 231.08714 7.0 7 232.02827 8.0 8 232.0538 33.0 33 233.03935 10.0 10 233.05533 33.0 33 233.0728 7.0 7 233.93593 6.0 6 234.06915 15.0 15 234.0769 19.0 19 234.09245 6.0 6 234.59325 6.0 6 235.06244 19.0 19 235.07455 42.0 42 235.08824 5.0 5 236.04391 9.0 9 236.06642 6.0 6 236.07823 18.0 18 241.3744 5.0 5 242.06024 10.0 10 243.77106 8.0 8 245.05804 70.0 70 245.07289 7.0 7 245.12448 10.0 10 246.04362 10.0 10 246.06721 727.0 726 246.40923 10.0 10 246.74316 6.0 6 247.03978 5.0 5 247.07579 643.0 642 247.11774 7.0 7 248.03932 18.0 18 248.05141 10.0 10 248.07326 59.0 59 248.0842 78.0 78 249.05289 7.0 7 249.0835 29.0 29 249.09454 22.0 22 249.83467 5.0 5 250.05501 31.0 31 250.09114 20.0 20 253.89972 5.0 5 257.05435 6.0 6 258.03796 7.0 7 258.07623 10.0 10 258.81534 8.0 8 259.04788 8.0 8 259.06454 6.0 6 259.0817 16.0 16 260.03781 10.0 10 260.05386 15.0 15 260.06787 9.0 9 260.0817 7.0 7 261.05579 31.0 31 261.07584 6.0 6 261.09006 7.0 7 261.82867 8.0 8 262.03345 15.0 15 262.06235 660.0 659 262.07953 55.0 55 262.25751 6.0 6 262.59155 6.0 6 263.03183 6.0 6 263.05298 42.0 42 263.06909 177.0 177 263.08368 30.0 30 264.04874 6.0 6 264.06918 59.0 59 265.07529 19.0 19 265.96378 6.0 6 266.75873 11.0 11 270.28424 9.0 9 270.82996 7.0 7 271.09518 8.0 8 273.04922 13.0 13 273.06128 35.0 35 273.74924 6.0 6 273.98108 9.0 9 274.02341 6.0 6 274.06061 631.0 630 274.08179 24.0 24 274.42172 14.0 14 274.51227 5.0 5 275.04358 55.0 55 275.06937 394.0 394 275.25745 6.0 6 276.03116 15.0 15 276.04764 11.0 11 276.07513 140.0 140 277.04141 8.0 8 277.06091 34.0 34 277.08749 1000.0 999 277.4996 6.0 6 278.09238 183.0 183 279.06451 11.0 11 279.0874 28.0 28 279.59702 19.0 19 280.07916 12.0 12 286.06375 5.0 5 286.29642 6.0 6 287.07468 8.0 8 288.03735 20.0 20 288.05411 15.0 15 288.08752 12.0 12 289.00528 6.0 6 289.03543 16.0 16 289.04865 54.0 54 289.9679 6.0 6 289.99319 5.0 5 290.02676 12.0 12 290.05728 907.0 906 291.06409 245.0 245 291.12927 9.0 9 292.06024 20.0 20 292.07086 36.0 36 292.58203 7.0 7 293.02872 12.0 12 297.27686 10.0 10 302.0575 8.0 8 303.02509 18.0 18 303.05252 210.0 210 303.06277 538.0 537 303.07449 322.0 322 303.11887 10.0 10 303.89392 6.0 6 303.95764 5.0 5 304.02908 35.0 35 304.06949 417.0 417 304.07965 212.0 212 304.19781 6.0 6 304.44208 5.0 5 305.05142 93.0 93 305.07993 653.0 652 305.10791 10.0 10 305.42932 7.0 7 306.04843 83.0 83 306.06754 30.0 30 306.07883 42.0 42 306.09744 59.0 59 306.96094 5.0 5 307.04199 9.0 9 307.05594 5.0 5 307.08286 8.0 8 307.81558 10.0 10 308.0387 6.0 6 308.0947 5.0 5 316.02844 12.0 12 316.03903 32.0 32 317.04224 11.0 11 317.08057 7.0 7 318.04874 11.0 11 318.06357 14.0 14 319.04544 83.0 83 319.0596 111.0 111 319.07101 94.0 94 319.11807 5.0 5 320.06799 151.0 151 320.08469 32.0 32 321.06061 18.0 18 321.07809 105.0 105 322.08136 23.0 23 322.09778 8.0 8 328.311 7.0 7 331.04129 18.0 18 331.06204 82.0 82 331.87347 10.0 10 332.06458 50.0 50 332.07584 14.0 14 333.03769 12.0 12 333.05908 33.0 33 333.08029 14.0 14 334.03653 90.0 90 334.05078 61.0 61 334.06976 20.0 20 334.08859 12.0 12 335.04352 24.0 24 335.08084 36.0 36 335.34531 7.0 7 336.08624 19.0 19 338.67703 6.0 6 346.03424 6.0 6 346.04675 7.0 7 348.04929 9.0 9 348.06039 18.0 18 348.07596 8.0 8 349.00067 16.0 16 349.07147 665.0 664 349.10349 11.0 11 350.0752 132.0 132 350.10532 16.0 16 350.11752 6.0 6 351.05704 32.0 32 351.07443 25.0 25 351.09644 8.0 8 357.62189 6.0 6 362.20993 9.0 9 364.05118 7.0 7 377.08038 7.0 7 378.0582 12.0 12 378.07916 5.0 5 379.07275 6.0 6 //

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