ACCESSION: MSBNK-RIKEN-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-NC-SA
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
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  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
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  276.0831 49.0 49
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  277.08783 298.0 298
  278.09393 63.0 63
  279.06616 6.0 6
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  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
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  332.06448 7.0 7
  333.08463 14.0 14
  334.03494 10.0 10
  334.06921 18.0 18
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  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
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  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
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  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
//