ACCESSION: MSBNK-RIKEN-PR303969
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$SPLASH: splash10-0fbj-0490000000-33c0526ce8e5099b876b
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  68.98658 16.0 16
  74.01163 21.0 21
  111.26423 16.0 16
  138.04921 13.0 13
  151.04938 13.0 13
  152.05902 35.0 35
  152.06845 17.0 17
  153.07558 12.0 12
  163.04535 11.0 11
  163.05788 20.0 20
  164.05264 9.0 9
  164.06458 103.0 103
  165.04994 18.0 18
  165.0677 70.0 70
  166.07564 13.0 13
  167.0782 19.0 19
  168.05009 8.0 8
  174.03911 35.0 35
  174.05005 14.0 14
  175.03966 9.0 9
  175.05133 24.0 24
  176.01894 10.0 10
  176.0611 1000.0 999
  176.12949 8.0 8
  176.80833 9.0 9
  176.95625 8.0 8
  177.05475 43.0 43
  177.06868 329.0 329
  178.07848 209.0 209
  178.42924 8.0 8
  179.05551 16.0 16
  179.08006 33.0 33
  180.05695 20.0 20
  181.06523 30.0 30
  186.03912 14.0 14
  187.03697 8.0 8
  187.05319 120.0 120
  188.04843 29.0 29
  188.0614 264.0 264
  188.20009 28.0 28
  188.90237 8.0 8
  189.05101 21.0 21
  189.07031 884.0 883
  189.38078 13.0 13
  190.04054 11.0 11
  190.07304 407.0 407
  190.24651 8.0 8
  191.05061 78.0 78
  191.08304 173.0 173
  192.05426 19.0 19
  192.06419 31.0 31
  192.08957 14.0 14
  193.06271 99.0 99
  193.07011 34.0 34
  200.06522 8.0 8
  201.05667 25.0 25
  201.07021 132.0 132
  201.9716 9.0 9
  202.03917 30.0 30
  202.0676 44.0 44
  202.078 63.0 63
  202.08856 26.0 26
  202.93736 9.0 9
  203.0231 20.0 20
  203.0475 144.0 144
  203.0948 9.0 9
  203.83974 8.0 8
  204.05722 689.0 688
  205.06242 320.0 320
  206.01834 21.0 21
  206.07013 125.0 125
  206.0829 44.0 44
  206.33508 12.0 12
  206.49242 11.0 11
  207.04022 15.0 15
  207.06407 9.0 9
  207.07675 30.0 30
  207.08688 10.0 10
  208.04721 9.0 9
  208.22821 10.0 10
  214.09911 18.0 18
  215.056 43.0 43
  215.08406 13.0 13
  216.05827 69.0 69
  217.04817 13.0 13
  217.06087 132.0 132
  217.06961 81.0 81
  218.0735 134.0 134
  218.08833 18.0 18
  218.25093 12.0 12
  219.03702 37.0 37
  219.04626 39.0 39
  219.07878 146.0 146
  219.09502 49.0 49
  219.98538 16.0 16
  220.04138 48.0 48
  220.04837 83.0 83
  220.05983 71.0 71
  221.049 15.0 15
  221.06226 72.0 72
  222.0612 58.0 58
  227.87032 12.0 12
  228.05943 13.0 13
  229.37779 13.0 13
  230.02286 9.0 9
  230.03127 11.0 11
  230.04701 8.0 8
  231.04642 202.0 202
  231.08452 11.0 11
  231.51102 13.0 13
  232.04054 80.0 80
  232.05579 198.0 198
  233.03859 15.0 15
  233.05441 192.0 192
  233.0645 194.0 194
  234.06224 43.0 43
  234.07065 141.0 141
  234.82634 8.0 8
  235.06155 29.0 29
  235.07593 147.0 147
  235.81178 10.0 10
  236.08543 14.0 14
  243.0453 15.0 15
  244.05092 26.0 26
  245.06001 243.0 243
  245.11456 9.0 9
  246.03918 11.0 11
  246.06348 409.0 409
  246.07309 347.0 347
  247.04153 8.0 8
  247.05199 17.0 17
  247.06583 100.0 100
  247.07584 173.0 173
  247.08731 43.0 43
  248.04765 239.0 239
  248.07532 38.0 38
  248.20711 8.0 8
  248.87503 10.0 10
  249.04893 39.0 39
  249.06409 47.0 47
  249.08757 15.0 15
  250.05618 38.0 38
  259.0354 13.0 13
  260.04559 156.0 156
  260.06079 42.0 42
  260.08652 13.0 13
  261.0462 102.0 102
  261.0596 53.0 53
  261.08517 10.0 10
  262.06012 289.0 289
  262.08249 23.0 23
  263.06332 104.0 104
  263.07529 47.0 47
  264.04999 31.0 31
  269.24286 9.0 9
  273.05423 45.0 45
  273.06567 77.0 77
  274.05109 11.0 11
  274.06146 59.0 59
  274.07574 21.0 21
  274.27505 10.0 10
  275.05396 61.0 61
  275.07074 238.0 238
  276.03906 10.0 10
  276.06445 57.0 57
  276.07559 43.0 43
  276.09457 10.0 10
  277.02875 14.0 14
  277.05756 8.0 8
  277.08521 29.0 29
  278.05933 40.0 40
  288.04239 19.0 19
  289.0199 49.0 49
  289.04596 37.0 37
  289.05801 61.0 61
  290.04102 19.0 19
  290.05487 118.0 118
  290.08267 11.0 11
  290.95755 9.0 9
  291.0618 34.0 34
  291.92706 10.0 10
  302.32605 9.0 9
  303.04385 17.0 17
  303.05933 52.0 52
  303.07156 62.0 62
  303.74637 10.0 10
  304.0264 8.0 8
  304.04068 14.0 14
  304.08109 21.0 21
  306.22064 11.0 11
  318.03522 19.0 19
  318.0517 27.0 27
  318.07004 14.0 14
  319.04333 8.0 8
  319.06509 24.0 24
  320.05408 15.0 15
  326.68716 9.0 9
  334.03555 10.0 10
  365.59128 10.0 10
//