MassBank Record: PR303964



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

ACCESSION: PR303964
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: splash10-0f6t-0095000000-2c71ee65b1f46193151c PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 127.59163 7.0 7 132.63754 5.0 5 169.55751 5.0 5 175.04817 8.0 8 176.06142 12.0 12 178.06784 5.0 5 178.07674 5.0 5 189.06558 28.0 28 189.07297 56.0 56 190.06021 7.0 7 190.0732 7.0 7 190.08313 10.0 10 191.05901 7.0 7 191.07001 20.0 20 191.08662 52.0 52 193.06326 8.0 8 194.8869 7.0 7 201.07172 74.0 74 201.71204 6.0 6 201.79982 13.0 13 201.9744 13.0 13 202.07034 7.0 7 202.08383 11.0 11 203.05402 5.0 5 203.08543 36.0 36 203.66254 5.0 5 204.05942 28.0 28 204.07355 9.0 9 205.0498 10.0 10 205.06094 24.0 24 205.0717 5.0 5 206.07819 8.0 8 208.03386 7.0 7 209.06892 7.0 7 216.05547 8.0 8 217.00899 12.0 12 217.03621 9.0 9 217.06889 128.0 128 218.05026 6.0 6 218.06953 141.0 141 219.08052 443.0 443 219.14537 5.0 5 220.07147 14.0 14 220.08096 39.0 39 220.092 17.0 17 220.52011 11.0 11 221.04317 6.0 6 221.08562 7.0 7 222.21603 5.0 5 226.20882 7.0 7 229.0596 6.0 6 229.07166 7.0 7 230.07036 6.0 6 230.12161 6.0 6 231.04607 9.0 9 231.07254 7.0 7 231.08286 9.0 9 231.99706 5.0 5 232.04376 25.0 25 232.05304 42.0 42 232.08571 7.0 7 233.02386 11.0 11 233.05788 68.0 68 234.06004 28.0 28 234.07007 33.0 33 235.05237 8.0 8 235.07259 50.0 50 236.07617 14.0 14 239.04115 6.0 6 244.05359 20.0 20 245.05449 13.0 13 245.06221 43.0 43 246.03595 5.0 5 246.06784 827.0 826 246.267 8.0 8 247.01399 11.0 11 247.03177 12.0 12 247.04623 15.0 15 247.07526 554.0 553 247.2108 10.0 10 247.799 11.0 11 247.98146 5.0 5 248.0162 14.0 14 248.04233 16.0 16 248.07451 33.0 33 248.08656 69.0 69 248.27042 21.0 21 249.04845 21.0 21 249.06328 11.0 11 249.09462 30.0 30 249.50479 5.0 5 250.0675 9.0 9 251.29251 6.0 6 257.07428 10.0 10 258.06357 23.0 23 259.03751 15.0 15 259.07382 12.0 12 259.0957 15.0 15 259.67526 6.0 6 260.05081 49.0 49 260.07996 5.0 5 260.45557 6.0 6 261.03616 8.0 8 261.04865 8.0 8 261.0614 26.0 26 261.095 8.0 8 262.02173 5.0 5 262.03485 7.0 7 262.06213 650.0 649 263.00302 5.0 5 263.06659 269.0 269 263.09171 5.0 5 264.06274 10.0 10 264.08591 26.0 26 265.06104 7.0 7 265.0755 5.0 5 267.68549 5.0 5 271.02551 5.0 5 272.03281 13.0 13 272.05325 7.0 7 273.05746 37.0 37 274.05371 241.0 241 274.06506 516.0 515 275.03149 17.0 17 275.06973 457.0 457 275.99506 8.0 8 276.07483 161.0 161 277.02002 6.0 6 277.04501 23.0 23 277.08633 1000.0 999 277.12555 9.0 9 277.21756 7.0 7 278.05859 35.0 35 278.08032 68.0 68 278.09686 86.0 86 278.21698 14.0 14 278.90997 7.0 7 279.0228 10.0 10 279.05963 5.0 5 279.08679 24.0 24 280.06827 6.0 6 281.43469 5.0 5 287.05862 10.0 10 287.06851 7.0 7 288.03683 22.0 22 288.05237 13.0 13 289.03464 10.0 10 289.0463 6.0 6 290.02609 13.0 13 290.05795 668.0 667 290.13519 9.0 9 291.06021 211.0 211 292.06094 55.0 55 292.07718 15.0 15 293.07278 10.0 10 294.92255 5.0 5 295.07401 7.0 7 296.17477 5.0 5 297.56366 9.0 9 301.89301 6.0 6 302.04095 14.0 14 302.0658 9.0 9 303.01645 12.0 12 303.03729 28.0 28 303.06601 839.0 838 303.7233 8.0 8 304.01428 8.0 8 304.03226 54.0 54 304.04333 50.0 50 304.07227 524.0 523 304.13019 6.0 6 304.36896 9.0 9 304.5647 5.0 5 304.92282 8.0 8 305.03696 28.0 28 305.05664 33.0 33 305.08081 772.0 771 305.14822 13.0 13 306.04767 29.0 29 306.05942 114.0 114 306.08868 178.0 178 306.13879 6.0 6 306.16376 5.0 5 307.04398 27.0 27 307.06378 14.0 14 307.08743 21.0 21 308.07718 6.0 6 308.27841 6.0 6 308.35019 6.0 6 311.05548 5.0 5 312.75595 5.0 5 312.87085 5.0 5 313.75687 13.0 13 316.00211 5.0 5 316.01749 7.0 7 316.03088 9.0 9 316.04489 23.0 23 317.04715 12.0 12 317.08008 8.0 8 317.09467 8.0 8 318.06735 6.0 6 319.06177 278.0 278 320.0293 7.0 7 320.0675 248.0 248 321.06122 24.0 24 321.07498 75.0 75 321.54822 5.0 5 321.57516 5.0 5 322.07996 21.0 21 322.35934 7.0 7 329.30228 17.0 17 331.02576 8.0 8 331.04645 27.0 27 331.06839 66.0 66 332.05817 59.0 59 332.0769 11.0 11 333.01636 9.0 9 333.04181 18.0 18 333.05133 13.0 13 333.07684 43.0 43 333.18176 7.0 7 334.04758 161.0 161 334.06064 78.0 78 334.0802 63.0 63 335.04825 26.0 26 335.06088 13.0 13 335.09259 43.0 43 335.10211 19.0 19 345.04639 7.0 7 346.04431 10.0 10 347.04361 20.0 20 347.069 8.0 8 348.07132 13.0 13 348.36169 7.0 7 349.0191 5.0 5 349.04736 37.0 37 349.0741 667.0 666 349.88773 7.0 7 350.04419 8.0 8 350.07074 100.0 100 350.0892 21.0 21 350.43695 12.0 12 351.065 20.0 20 351.08643 6.0 6 351.13327 5.0 5 360.06918 7.0 7 361.05231 13.0 13 363.04984 6.0 6 364.05838 7.0 7 377.05887 5.0 5 //

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