MassBank Record: PR303968



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

ACCESSION: PR303968
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: splash10-002b-0095000000-1a39568978dccb644b6d PK$NUM_PEAK: 248 PK$PEAK: m/z int. rel.int. 144.04933 7.0 7 145.98387 10.0 10 153.14098 6.0 6 156.66783 5.0 5 166.38892 11.0 11 172.68288 9.0 9 175.36101 5.0 5 178.08163 9.0 9 179.07457 7.0 7 179.08057 6.0 6 188.77197 5.0 5 189.04654 5.0 5 189.0681 50.0 50 189.07906 22.0 22 189.38953 6.0 6 190.0782 22.0 22 190.65065 9.0 9 191.07643 32.0 32 191.09392 15.0 15 192.08003 5.0 5 192.08884 7.0 7 193.09767 7.0 7 197.12338 6.0 6 199.03285 6.0 6 201.06552 59.0 59 202.07599 14.0 14 202.08807 10.0 10 203.07941 7.0 7 203.09233 21.0 21 204.0511 27.0 27 204.0601 49.0 49 204.07144 15.0 15 205.06189 42.0 42 206.05975 12.0 12 206.07286 28.0 28 207.07359 8.0 8 209.42305 9.0 9 211.84027 8.0 8 214.16559 5.0 5 217.04211 8.0 8 217.06392 128.0 128 217.10283 6.0 6 218.06647 20.0 20 218.0782 42.0 42 218.48006 7.0 7 218.98245 8.0 8 219.07961 366.0 366 219.10948 8.0 8 219.97964 5.0 5 220.05225 5.0 5 220.07066 7.0 7 220.082 17.0 17 220.09322 47.0 47 221.08453 20.0 20 223.07388 5.0 5 224.84399 6.0 6 226.08858 12.0 12 230.04735 7.0 7 231.05861 5.0 5 231.07243 5.0 5 231.09755 8.0 8 232.04559 30.0 30 232.05373 25.0 25 233.04543 20.0 20 233.05855 33.0 33 233.0954 8.0 8 234.04796 17.0 17 234.06973 42.0 42 235.05647 12.0 12 235.06755 46.0 46 235.07614 39.0 39 235.08699 12.0 12 236.07477 17.0 17 237.10542 9.0 9 240.0641 6.0 6 244.04988 16.0 16 245.05759 71.0 71 245.07281 23.0 23 246.04579 28.0 28 246.06859 738.0 737 246.08011 176.0 176 247.03676 12.0 12 247.07458 548.0 547 247.26344 7.0 7 247.39569 6.0 6 248.06575 37.0 37 248.08444 58.0 58 248.09805 6.0 6 249.06418 5.0 5 249.07584 21.0 21 249.08748 27.0 27 250.05804 7.0 7 257.03421 6.0 6 257.05063 6.0 6 258.02844 6.0 6 258.06555 5.0 5 258.99673 8.0 8 259.02231 16.0 16 259.06561 31.0 31 259.07687 21.0 21 260.03326 5.0 5 260.05792 18.0 18 260.07782 9.0 9 260.10187 6.0 6 261.03925 6.0 6 261.04721 11.0 11 261.06213 12.0 12 261.12033 8.0 8 261.98544 5.0 5 262.03143 5.0 5 262.06424 776.0 775 263.06772 152.0 152 263.09357 10.0 10 263.91129 7.0 7 264.05115 11.0 11 264.08316 12.0 12 268.0596 7.0 7 273.06461 33.0 33 274.04352 67.0 67 274.06311 663.0 662 274.0918 15.0 15 274.6449 9.0 9 275.01575 8.0 8 275.05185 86.0 86 275.07257 451.0 451 276.04233 25.0 25 276.06677 59.0 59 276.07791 77.0 77 276.96878 8.0 8 277.03717 11.0 11 277.08759 1000.0 999 277.20761 7.0 7 277.79749 6.0 6 277.86325 6.0 6 278.05707 23.0 23 278.07666 38.0 38 278.08902 79.0 79 278.10236 52.0 52 279.06046 5.0 5 279.08548 8.0 8 279.09598 32.0 32 279.38229 6.0 6 287.07132 6.0 6 288.01733 8.0 8 288.03424 48.0 48 288.04367 14.0 14 288.89185 7.0 7 289.04526 7.0 7 289.06161 12.0 12 289.07822 23.0 23 289.90121 8.0 8 290.00208 7.0 7 290.01654 11.0 11 290.05405 419.0 419 290.06821 243.0 243 291.05328 119.0 119 291.07034 100.0 100 292.06781 33.0 33 293.07022 6.0 6 302.05594 7.0 7 302.97308 8.0 8 303.02267 17.0 17 303.06357 755.0 754 303.08505 75.0 75 303.22644 5.0 5 303.7825 7.0 7 303.98608 7.0 7 304.0206 15.0 15 304.03705 24.0 24 304.04944 79.0 79 304.06619 255.0 255 304.08072 162.0 162 304.54462 6.0 6 304.89835 8.0 8 305.02972 37.0 37 305.04712 27.0 27 305.07205 250.0 250 305.0831 553.0 552 306.0462 38.0 38 306.05835 35.0 35 306.08719 153.0 153 307.05286 10.0 10 307.07089 5.0 5 307.09247 43.0 43 307.42651 8.0 8 307.50806 8.0 8 308.06879 7.0 7 316.03436 42.0 42 316.05707 5.0 5 317.04874 10.0 10 317.06924 5.0 5 318.02628 16.0 16 318.05032 26.0 26 318.07663 7.0 7 318.51382 6.0 6 319.04138 33.0 33 319.06116 242.0 242 319.08466 28.0 28 319.60773 7.0 7 320.06772 261.0 261 320.21085 12.0 12 321.05634 20.0 20 321.07391 118.0 118 321.09225 8.0 8 322.07339 5.0 5 322.08493 13.0 13 323.08267 7.0 7 324.09338 7.0 7 331.05096 30.0 30 331.07129 59.0 59 331.98727 11.0 11 332.04904 11.0 11 332.07126 13.0 13 333.02682 15.0 15 333.05429 8.0 8 333.07986 55.0 55 333.19131 6.0 6 334.04132 107.0 107 334.05624 45.0 45 334.086 55.0 55 334.10623 8.0 8 335.07007 7.0 7 335.09174 12.0 12 336.06732 6.0 6 336.0799 8.0 8 341.07321 9.0 9 346.0538 11.0 11 347.05728 38.0 38 347.07568 7.0 7 347.15424 5.0 5 348.03723 6.0 6 348.05096 9.0 9 348.06909 24.0 24 348.20981 6.0 6 348.67136 5.0 5 348.99988 9.0 9 349.05685 260.0 260 349.07568 492.0 492 350.07202 98.0 98 350.08856 29.0 29 350.10571 10.0 10 350.17914 6.0 6 350.57693 6.0 6 351.08197 13.0 13 352.09048 7.0 7 361.0643 7.0 7 365.07327 6.0 6 379.08844 5.0 5 //

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