ACCESSION: MSBNK-RIKEN-PR303965
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$SPLASH: splash10-0f9b-0490000000-a48c279ff231eb8ed548
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  68.99977 13.0 13
  88.86433 13.0 13
  138.70195 10.0 10
  139.11458 9.0 9
  152.0649 16.0 16
  152.07143 8.0 8
  153.03229 11.0 11
  153.0625 11.0 11
  161.08951 10.0 10
  163.05334 39.0 39
  163.29871 11.0 11
  163.83832 9.0 9
  163.90649 10.0 10
  164.05182 15.0 15
  164.06242 85.0 85
  165.06979 65.0 65
  166.07495 24.0 24
  167.076 9.0 9
  174.03871 22.0 22
  174.04562 37.0 37
  174.0563 13.0 13
  174.97588 15.0 15
  175.05644 125.0 125
  175.98387 13.0 13
  176.04062 45.0 45
  176.06348 937.0 936
  177.06953 252.0 252
  177.07961 48.0 48
  178.03667 11.0 11
  178.07457 227.0 227
  178.68692 14.0 14
  179.06947 9.0 9
  179.08344 16.0 16
  179.09103 17.0 17
  180.07372 9.0 9
  186.04005 15.0 15
  186.20341 13.0 13
  187.05544 86.0 86
  187.80815 15.0 15
  188.03471 9.0 9
  188.05981 318.0 318
  189.06764 812.0 811
  189.07634 199.0 199
  190.03862 9.0 9
  190.07738 400.0 400
  190.27852 10.0 10
  191.04898 29.0 29
  191.07973 73.0 73
  192.04745 22.0 22
  192.05824 83.0 83
  192.06937 13.0 13
  192.0831 24.0 24
  193.06891 29.0 29
  194.07097 10.0 10
  197.14752 39.0 39
  199.74059 24.0 24
  200.0654 55.0 55
  201.05348 14.0 14
  201.06921 142.0 142
  201.08136 58.0 58
  202.00993 13.0 13
  202.04152 97.0 97
  202.05067 20.0 20
  202.07338 60.0 60
  202.08577 87.0 87
  202.4032 10.0 10
  203.04608 73.0 73
  203.06689 18.0 18
  203.07916 30.0 30
  203.17812 9.0 9
  204.03545 37.0 37
  204.05775 726.0 725
  204.07394 64.0 64
  204.21103 13.0 13
  204.94304 9.0 9
  205.061 282.0 282
  205.07411 150.0 150
  205.24567 16.0 16
  205.31277 10.0 10
  206.06099 55.0 55
  206.07365 157.0 157
  206.08415 28.0 28
  207.04684 10.0 10
  207.07324 31.0 31
  207.08223 10.0 10
  207.12318 14.0 14
  208.0784 10.0 10
  209.06563 11.0 11
  214.25618 12.0 12
  215.03708 24.0 24
  215.04723 15.0 15
  216.04929 29.0 29
  216.0573 45.0 45
  216.69243 12.0 12
  217.02415 13.0 13
  217.06313 235.0 235
  218.03609 13.0 13
  218.05415 11.0 11
  218.07211 156.0 156
  219.03143 10.0 10
  219.0415 22.0 22
  219.07594 28.0 28
  219.08347 72.0 72
  220.05446 90.0 90
  220.08218 39.0 39
  221.06152 69.0 69
  222.05373 13.0 13
  222.0722 36.0 36
  227.05211 15.0 15
  228.62889 9.0 9
  229.03098 19.0 19
  230.03613 67.0 67
  231.01585 20.0 20
  231.037 78.0 78
  231.04695 121.0 121
  231.05888 15.0 15
  231.58688 9.0 9
  232.05254 246.0 246
  233.02936 16.0 16
  233.06018 239.0 239
  234.05136 40.0 40
  234.06314 134.0 134
  234.0723 147.0 147
  235.069 10.0 10
  235.08469 24.0 24
  236.07399 15.0 15
  244.04353 39.0 39
  244.05356 11.0 11
  245.04678 29.0 29
  245.05789 102.0 102
  245.78998 11.0 11
  246.0018 10.0 10
  246.06927 1000.0 999
  246.14766 16.0 16
  247.04456 26.0 26
  247.07346 326.0 326
  248.04819 213.0 213
  248.06021 45.0 45
  248.07962 9.0 9
  249.0303 11.0 11
  249.05484 128.0 128
  250.03302 9.0 9
  250.06274 22.0 22
  251.04546 18.0 18
  257.06796 12.0 12
  258.00739 10.0 10
  259.05664 13.0 13
  259.17209 10.0 10
  260.02939 9.0 9
  260.04691 160.0 160
  260.06555 44.0 44
  260.28668 9.0 9
  260.55771 9.0 9
  261.02521 25.0 25
  261.0452 56.0 56
  261.0582 123.0 123
  261.07193 17.0 17
  262.01599 12.0 12
  262.06488 471.0 471
  263.06525 63.0 63
  263.07553 47.0 47
  264.07663 46.0 46
  264.50659 9.0 9
  264.66531 11.0 11
  273.05414 118.0 118
  274.03885 10.0 10
  274.06183 76.0 76
  274.07794 19.0 19
  275.02106 27.0 27
  275.05621 49.0 49
  275.07178 214.0 214
  275.11249 12.0 12
  276.03119 12.0 12
  276.0412 18.0 18
  276.05801 13.0 13
  276.07379 39.0 39
  276.09247 84.0 84
  276.15546 15.0 15
  277.05447 37.0 37
  277.078 27.0 27
  278.04898 19.0 19
  278.05966 12.0 12
  278.09177 10.0 10
  288.03821 38.0 38
  289.04285 10.0 10
  289.05652 9.0 9
  289.06674 11.0 11
  290.04181 15.0 15
  290.05725 70.0 70
  290.0766 9.0 9
  291.02017 12.0 12
  291.04257 10.0 10
  291.06033 37.0 37
  291.07422 14.0 14
  292.07111 9.0 9
  302.05783 19.0 19
  303.05466 12.0 12
  303.06857 51.0 51
  303.08224 42.0 42
  304.05151 17.0 17
  304.0737 27.0 27
  305.08182 10.0 10
  306.04614 25.0 25
  318.0423 18.0 18
  318.05637 23.0 23
  319.07022 63.0 63
  333.08496 22.0 22
  340.57031 11.0 11
  345.64914 9.0 9
//