MassBank Record: PR310443



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

ACCESSION: PR310443
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: Annotation level-1

CH$NAME: Justicidin G CH$COMPOUND_CLASS: Lignols CH$FORMULA: C21H14O7 CH$EXACT_MASS: 378.336 CH$SMILES: COC1=C2OCOC2=CC2=C(C3=C(C=C12)C(=O)OC3)C1=CC2=C(OCO2)C=C1 CH$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$CHROMATOGRAPHY: RETENTION_TIME 8.93 AC$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$FOCUSED_ION: PRECURSOR_M/Z 379.08123
PK$SPLASH: splash10-004j-0059000000-4d2066e2128c449c164e PK$NUM_PEAK: 246 PK$PEAK: m/z int. rel.int. 79.53955 30.0 4 137.01131 26.0 4 141.02718 17.0 2 153.06165 17.0 2 164.05847 45.0 7 166.49106 23.0 3 176.06239 138.0 20 177.58661 24.0 3 178.07626 25.0 4 187.05678 18.0 3 187.90454 30.0 4 188.07239 31.0 5 189.06036 44.0 6 189.07126 224.0 33 190.07317 18.0 3 190.08452 51.0 7 191.07668 31.0 5 191.08394 129.0 19 191.09299 51.0 7 192.04826 26.0 4 192.09076 34.0 5 192.54205 17.0 2 201.05811 23.0 3 201.07281 72.0 10 201.07962 29.0 4 202.0751 93.0 14 203.03593 28.0 4 203.08905 28.0 4 203.09598 29.0 4 204.04753 57.0 8 204.05658 176.0 26 204.07146 36.0 5 205.05518 98.0 14 205.06589 37.0 5 206.06693 73.0 11 206.27937 28.0 4 207.47896 18.0 3 208.08 22.0 3 217.05637 42.0 6 217.06706 43.0 6 217.07759 17.0 2 218.06844 167.0 24 218.07805 45.0 7 219.06894 262.0 38 219.08389 714.0 104 220.04005 21.0 3 220.05769 54.0 8 220.08696 93.0 14 221.07239 19.0 3 221.0937 23.0 3 222.0731 20.0 3 223.07808 33.0 5 227.57922 17.0 2 227.62537 17.0 2 228.8154 17.0 2 229.06317 81.0 12 229.45699 34.0 5 230.08005 20.0 3 231.0423 28.0 4 231.07153 17.0 2 232.05206 205.0 30 232.07391 17.0 2 233.05743 120.0 17 233.07352 27.0 4 234.06572 174.0 25 234.08147 18.0 3 235.06741 87.0 13 236.05661 25.0 4 236.07529 30.0 4 236.08583 68.0 10 238.37505 27.0 4 245.05385 26.0 4 245.06615 120.0 17 246.06697 1410.0 205 246.08972 43.0 6 246.43912 22.0 3 246.46519 17.0 2 247.0336 57.0 8 247.04706 25.0 4 247.06963 654.0 95 247.94225 23.0 3 248.04022 42.0 6 248.06839 67.0 10 248.08583 80.0 12 249.0549 43.0 6 249.08559 38.0 6 250.05896 47.0 7 250.06879 29.0 4 256.0311 25.0 4 256.27786 27.0 4 256.67642 25.0 4 257.0687 22.0 3 259.05505 55.0 8 259.07574 67.0 10 260.04379 120.0 17 260.05408 42.0 6 261.02545 20.0 3 261.04993 154.0 22 261.06998 49.0 7 262.06259 1070.0 155 262.07245 316.0 46 263.03546 39.0 6 263.06384 175.0 25 263.0849 20.0 3 264.04529 26.0 4 264.07678 89.0 13 265.04303 27.0 4 266.07159 52.0 8 266.08456 18.0 3 273.05341 108.0 16 273.06775 73.0 11 274.02631 42.0 6 274.05627 385.0 56 274.06705 904.0 131 275.02866 51.0 7 275.06454 316.0 46 275.07523 710.0 103 276.02881 25.0 4 276.04874 38.0 6 276.06778 50.0 7 276.0831 337.0 49 276.1091 18.0 3 276.65439 21.0 3 276.99893 22.0 3 277.0535 86.0 12 277.08783 2047.0 297 277.98358 33.0 5 278.09393 436.0 63 278.30856 21.0 3 278.41006 17.0 2 279.03796 32.0 5 279.06616 44.0 6 280.05432 20.0 3 280.08951 29.0 4 283.94928 30.0 4 287.02853 19.0 3 287.06699 17.0 2 287.50037 21.0 3 287.98285 19.0 3 288.02505 22.0 3 288.04736 43.0 6 289.02518 25.0 4 289.03949 17.0 2 289.07498 67.0 10 290.05896 1040.0 151 291.03659 19.0 3 291.06436 328.0 48 291.76251 20.0 3 292.06924 77.0 11 292.17654 27.0 4 299.51022 22.0 3 300.01334 19.0 3 300.63156 31.0 5 301.04111 18.0 3 303.06271 1091.0 159 303.66296 24.0 3 304.02072 54.0 8 304.0386 189.0 27 304.0737 1638.0 238 304.11746 17.0 2 304.33176 17.0 2 305.04651 20.0 3 305.0802 3133.0 455 305.47409 18.0 3 305.92703 37.0 5 306.04849 48.0 7 306.08566 505.0 73 306.11105 18.0 3 306.13266 18.0 3 306.25027 20.0 3 307.05075 28.0 4 307.07938 20.0 3 307.09332 68.0 10 308.13123 17.0 2 314.93198 19.0 3 315.74765 24.0 3 316.03644 89.0 13 317.04227 23.0 3 318.0444 30.0 4 318.05875 17.0 2 319.01303 18.0 3 319.03403 17.0 2 319.06018 246.0 36 319.07443 180.0 26 319.22055 20.0 3 320.06787 870.0 126 320.08798 81.0 12 321.07388 454.0 66 322.05249 20.0 3 322.07605 93.0 14 327.41266 20.0 3 327.46255 17.0 2 328.18506 19.0 3 331.05835 73.0 11 331.07687 27.0 4 332.06448 45.0 7 333.04337 18.0 3 333.06689 19.0 3 333.08463 93.0 14 334.03494 69.0 10 334.06921 121.0 18 334.09808 34.0 5 335.0405 17.0 2 335.05496 117.0 17 335.09225 4224.0 614 335.89423 20.0 3 335.92618 38.0 6 336.08722 418.0 61 336.1022 302.0 44 336.12274 26.0 4 336.20413 20.0 3 336.28217 17.0 2 336.99835 37.0 5 337.09814 74.0 11 337.68256 18.0 3 338.0596 24.0 3 338.09216 74.0 11 338.10602 18.0 3 343.43472 17.0 2 344.20929 22.0 3 345.44519 25.0 4 347.0556 48.0 7 347.08081 21.0 3 348.05685 18.0 3 349.01852 20.0 3 349.07037 3398.0 494 350.04422 22.0 3 350.06647 291.0 42 350.07935 512.0 74 350.09274 219.0 32 351.06519 73.0 11 351.08939 89.0 13 356.88596 20.0 3 360.56412 21.0 3 361.02261 39.0 6 361.06757 106.0 15 361.08087 25.0 4 363.02115 36.0 5 363.06311 51.0 7 364.06247 42.0 6 378.06754 505.0 73 378.08881 122.0 18 378.75162 18.0 3 379.04764 24.0 3 379.07901 6876.0 999 379.13708 84.0 12 //

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