ACCESSION: MSBNK-RIKEN-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-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: 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
//