ACCESSION: MSBNK-RIKEN-PR307804
RECORD_TITLE: Silychrystin; 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$NAME: Silychrystin
CH$COMPOUND_CLASS: 2-arylbenzofuran flavonoids
CH$FORMULA: C₂₅H₂₂O₁₀
CH$EXACT_MASS: 482.441
CH$SMILES: COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO
CH$IUPAC: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3
CH$LINK: INCHIKEY BMLIIPOXVWESJG-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.955217
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 481.11402044783

PK$SPLASH: splash10-003r-0414900000-13c12f1f1ac0d0cfe303
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  64.99705 5.0 5
  93.03111 5.0 5
  108.02294 6.0 6
  109.03174 7.0 7
  122.04039 5.0 5
  125.02328 338.0 338
  126.02119 7.0 7
  126.02858 20.0 20
  137.02222 20.0 20
  138.99045 6.0 6
  151.00322 34.0 34
  152.01233 60.0 60
  153.01056 5.0 5
  153.01918 19.0 19
  154.02139 6.0 6
  155.79811 6.0 6
  163.01003 9.0 9
  163.03754 6.0 6
  173.69008 6.0 6
  175.04265 5.0 5
  178.9726 5.0 5
  178.9998 178.0 178
  179.99516 22.0 22
  180.00728 33.0 33
  181.01137 13.0 13
  181.02249 5.0 5
  185.06023 5.0 5
  189.04782 5.0 5
  191.03503 6.0 6
  195.02472 6.0 6
  197.06104 7.0 7
  200.04451 6.0 6
  207.54221 5.0 5
  209.05669 7.0 7
  223.03194 5.0 5
  225.0538 10.0 10
  226.07291 8.0 8
  227.02571 6.0 6
  228.03593 6.0 6
  228.04637 7.0 7
  237.05215 7.0 7
  237.0724 6.0 6
  239.03749 5.0 5
  241.06306 7.0 7
  242.05121 18.0 18
  242.0629 6.0 6
  253.08498 6.0 6
  255.06715 11.0 11
  256.07623 8.0 8
  257.71997 7.0 7
  262.06754 6.0 6
  265.05188 6.0 6
  266.06265 6.0 6
  267.05975 24.0 24
  268.07178 16.0 16
  272.06808 6.0 6
  273.05716 7.0 7
  273.0845 6.0 6
  277.08099 6.0 6
  279.0596 5.0 5
  280.05096 5.0 5
  280.15485 6.0 6
  282.08582 5.0 5
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  290.02432 5.0 5
  292.08124 8.0 8
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  293.0856 8.0 8
  294.04413 6.0 6
  294.0827 7.0 7
  295.04156 7.0 7
  295.05701 9.0 9
  295.86432 7.0 7
  296.07037 8.0 8
  296.09186 6.0 6
  299.09219 12.0 12
  303.10117 8.0 8
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  307.05078 6.0 6
  307.06357 17.0 17
  308.06845 5.0 5
  309.08231 6.0 6
  309.11929 5.0 5
  310.048 7.0 7
  310.06247 5.0 5
  311.10751 6.0 6
  316.06662 11.0 11
  319.05927 6.0 6
  321.06201 5.0 5
  322.04489 24.0 24
  322.07532 12.0 12
  323.06012 8.0 8
  323.0784 6.0 6
  323.0932 16.0 16
  324.09338 6.0 6
  325.06888 178.0 178
  326.07666 21.0 21
  327.0777 21.0 21
  327.254 6.0 6
  330.0914 5.0 5
  332.07382 13.0 13
  333.07437 5.0 5
  335.08978 6.0 6
  335.10706 8.0 8
  336.09912 6.0 6
  337.04092 5.0 5
  337.06531 26.0 26
  338.06583 6.0 6
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  342.05829 6.0 6
  345.07022 5.0 5
  346.07648 6.0 6
  347.10034 8.0 8
  349.09924 6.0 6
  350.06677 6.0 6
  351.0921 18.0 18
  355.06949 34.0 34
  355.08206 147.0 147
  356.08728 17.0 17
  357.08295 5.0 5
  362.09756 8.0 8
  363.10675 5.0 5
  365.10187 18.0 18
  366.12595 6.0 6
  374.08411 11.0 11
  376.08832 11.0 11
  378.1084 7.0 7
  379.10989 5.0 5
  384.67398 5.0 5
  389.09845 6.0 6
  389.11594 11.0 11
  396.11154 6.0 6
  398.34006 5.0 5
  402.07022 6.0 6
  404.10321 12.0 12
  407.10074 14.0 14
  416.08102 9.0 9
  416.1131 6.0 6
  419.11276 27.0 27
  419.13681 6.0 6
  423.10498 44.0 44
  424.11716 6.0 6
  430.10275 6.0 6
  433.09573 144.0 144
  434.08591 13.0 13
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  435.11227 44.0 44
  436.10321 5.0 5
  437.12622 12.0 12
  445.07886 8.0 8
  446.11029 5.0 5
  451.10193 130.0 130
  452.10638 28.0 28
  453.09625 5.0 5
  453.11829 30.0 30
  455.125 5.0 5
  463.07965 14.0 14
  463.10437 83.0 83
  464.09894 8.0 8
  474.56018 6.0 6
  481.11194 1000.0 999
//