ACCESSION: MSBNK-RIKEN-PR303966
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$SPLASH: splash10-004j-0049000000-ef69a38abc0de58d7f6a
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  176.06242 15.0 15
  177.06412 10.0 10
  189.07233 35.0 35
  190.07703 31.0 31
  191.07938 11.0 11
  192.08875 9.0 9
  201.06836 24.0 24
  202.07101 11.0 11
  202.0808 5.0 5
  204.05388 38.0 38
  205.06752 14.0 14
  206.07637 8.0 8
  217.06691 29.0 29
  218.07091 20.0 20
  219.05165 9.0 9
  219.08182 115.0 115
  220.07401 21.0 21
  221.09671 11.0 11
  232.03987 5.0 5
  232.05193 24.0 24
  233.05922 6.0 6
  234.05544 8.0 8
  234.06819 7.0 7
  234.07988 12.0 12
  235.07928 15.0 15
  245.03922 10.0 10
  245.05113 12.0 12
  245.06197 16.0 16
  246.0433 7.0 7
  246.06714 201.0 201
  247.07179 136.0 136
  248.03961 8.0 8
  248.0493 12.0 12
  248.07805 12.0 12
  249.06029 9.0 9
  260.03125 9.0 9
  260.05084 23.0 23
  261.04614 21.0 21
  262.06104 150.0 150
  263.06622 57.0 57
  264.05585 6.0 6
  273.05466 25.0 25
  274.06174 123.0 123
  275.03305 6.0 6
  275.06183 59.0 59
  275.07306 90.0 90
  276.03918 11.0 11
  276.06274 12.0 12
  276.07526 14.0 14
  277.05777 14.0 14
  277.0835 189.0 189
  277.28735 5.0 5
  278.09143 18.0 18
  288.04169 8.0 8
  289.04517 17.0 17
  290.0488 61.0 61
  290.06686 49.0 49
  291.05716 46.0 46
  291.08661 10.0 10
  303.06229 125.0 125
  304.02179 8.0 8
  304.03738 11.0 11
  304.06924 201.0 201
  305.02811 9.0 9
  305.08044 362.0 362
  306.08289 78.0 78
  307.05502 6.0 6
  307.08649 30.0 30
  318.04449 9.0 9
  319.05963 27.0 27
  319.07184 10.0 10
  320.06769 92.0 92
  321.06039 16.0 16
  321.07605 15.0 15
  321.08701 8.0 8
  331.05206 8.0 8
  333.08505 5.0 5
  334.04214 22.0 22
  334.09698 8.0 8
  335.03418 6.0 6
  335.08838 553.0 552
  336.08304 26.0 26
  336.09335 80.0 80
  337.08853 27.0 27
  337.89395 5.0 5
  347.0618 6.0 6
  349.06857 452.0 452
  350.06586 56.0 56
  350.08102 38.0 38
  350.09631 16.0 16
  351.07245 13.0 13
  351.23318 6.0 6
  361.07498 6.0 6
  363.05072 6.0 6
  378.06995 99.0 99
  379.08139 1000.0 999
//