ACCESSION: MSBNK-RIKEN-PR303962
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$SPLASH: splash10-004i-0059000000-8b9b30bf0c42aa76fd64
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  176.06148 8.0 8
  177.06241 14.0 14
  178.08531 8.0 8
  189.05431 6.0 6
  189.06567 28.0 28
  189.08205 6.0 6
  191.00951 5.0 5
  191.08318 17.0 17
  192.06198 6.0 6
  201.07156 22.0 22
  204.05426 19.0 19
  204.06349 6.0 6
  205.0631 32.0 32
  206.07124 12.0 12
  206.07709 6.0 6
  216.05702 7.0 7
  216.94225 6.0 6
  217.06116 19.0 19
  217.07233 5.0 5
  218.0656 26.0 26
  218.09442 8.0 8
  219.08141 73.0 73
  220.05305 9.0 9
  220.08022 17.0 17
  220.08905 14.0 14
  221.04863 8.0 8
  231.0403 6.0 6
  231.07988 7.0 7
  232.05795 18.0 18
  233.06407 26.0 26
  234.0676 25.0 25
  235.07135 16.0 16
  235.08475 11.0 11
  244.05927 7.0 7
  245.06267 12.0 12
  246.03685 7.0 7
  246.06238 141.0 141
  246.07385 109.0 109
  247.0666 55.0 55
  247.07721 96.0 96
  247.09206 16.0 16
  247.40686 9.0 9
  248.07503 10.0 10
  248.08615 11.0 11
  249.07809 6.0 6
  259.04349 7.0 7
  260.04056 9.0 9
  260.05551 8.0 8
  261.0509 18.0 18
  261.06308 8.0 8
  262.03397 8.0 8
  262.05505 69.0 69
  262.06699 149.0 149
  263.05518 10.0 10
  263.06903 45.0 45
  264.0705 20.0 20
  264.08792 5.0 5
  274.03317 7.0 7
  274.04813 21.0 21
  274.05743 60.0 60
  274.06985 78.0 78
  275.0661 132.0 132
  275.07895 53.0 53
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  277.05734 14.0 14
  277.0755 60.0 60
  277.09064 173.0 173
  278.07288 17.0 17
  278.09131 33.0 33
  279.09 9.0 9
  288.03433 11.0 11
  289.04062 9.0 9
  289.0607 16.0 16
  290.04074 24.0 24
  290.06195 133.0 133
  291.04254 8.0 8
  291.05673 23.0 23
  291.07013 19.0 19
  302.05853 7.0 7
  303.06232 88.0 88
  303.07373 39.0 39
  304.03128 5.0 5
  304.07147 191.0 191
  304.64062 5.0 5
  305.08035 493.0 493
  306.04428 10.0 10
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  306.0878 99.0 99
  307.07977 8.0 8
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  308.10638 7.0 7
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  318.71027 7.0 7
  319.05396 17.0 17
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  320.05273 47.0 47
  320.06662 72.0 72
  320.08102 16.0 16
  321.06052 19.0 19
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  331.05261 8.0 8
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  334.03397 6.0 6
  334.04416 15.0 15
  335.08139 118.0 118
  335.09286 410.0 410
  336.08847 107.0 107
  336.10165 44.0 44
  348.99316 7.0 7
  349.07016 449.0 449
  350.052 18.0 18
  350.07809 88.0 88
  350.09363 7.0 7
  351.06461 6.0 6
  351.0784 12.0 12
  378.05487 14.0 14
  378.07004 25.0 25
  378.08316 39.0 39
  379.08145 1000.0 999
  379.14545 5.0 5
//