ACCESSION: MSBNK-RIKEN-PR307844
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$SPLASH: splash10-003r-0514900000-4f1849a861fbb107d58a
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  83.01167 7.0 7
  107.01344 10.0 10
  107.01872 8.0 8
  109.03099 7.0 7
  123.04984 6.0 6
  124.01425 13.0 13
  125.02296 300.0 300
  126.02306 11.0 11
  126.02941 18.0 18
  127.03077 18.0 18
  135.03958 5.0 5
  146.0479 8.0 8
  147.03716 5.0 5
  149.02098 5.0 5
  150.98009 6.0 6
  151.00429 60.0 60
  151.0368 11.0 11
  151.99649 7.0 7
  152.00964 30.0 30
  152.01768 9.0 9
  152.38698 24.0 24
  153.01836 50.0 50
  163.00792 10.0 10
  165.05933 5.0 5
  174.0359 6.0 6
  178.99892 124.0 124
  179.99776 11.0 11
  180.00914 8.0 8
  181.00099 5.0 5
  181.01381 26.0 26
  182.49709 6.0 6
  184.04546 6.0 6
  188.04375 9.0 9
  192.03336 10.0 10
  193.03954 6.0 6
  204.03172 6.0 6
  214.05983 5.0 5
  215.04091 5.0 5
  219.02811 8.0 8
  221.05806 5.0 5
  223.0685 5.0 5
  225.05751 6.0 6
  231.03127 5.0 5
  231.06172 6.0 6
  235.03856 5.0 5
  237.0609 5.0 5
  240.04732 5.0 5
  252.04216 10.0 10
  253.04955 5.0 5
  253.05789 5.0 5
  254.06107 7.0 7
  255.06137 11.0 11
  256.06619 17.0 17
  257.07846 11.0 11
  258.07883 6.0 6
  267.05936 5.0 5
  268.06946 6.0 6
  269.06638 6.0 6
  271.05261 5.0 5
  275.03644 8.0 8
  277.07822 5.0 5
  277.43683 7.0 7
  282.05115 6.0 6
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  295.05847 7.0 7
  295.09229 5.0 5
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  296.06882 11.0 11
  297.08237 14.0 14
  301.08115 7.0 7
  306.05939 10.0 10
  306.0903 8.0 8
  307.05911 6.0 6
  307.08585 5.0 5
  308.07565 5.0 5
  309.08176 32.0 32
  310.03821 6.0 6
  310.05383 17.0 17
  310.06339 5.0 5
  311.04895 12.0 12
  311.08505 5.0 5
  318.40439 9.0 9
  319.09137 6.0 6
  320.0817 7.0 7
  321.05966 5.0 5
  322.0433 18.0 18
  322.05725 7.0 7
  325.06967 108.0 108
  325.08731 11.0 11
  326.0463 5.0 5
  326.07312 10.0 10
  327.08307 11.0 11
  330.05835 11.0 11
  331.11075 5.0 5
  334.07373 9.0 9
  335.09225 5.0 5
  336.33459 5.0 5
  337.07074 74.0 74
  337.11841 5.0 5
  338.06976 8.0 8
  347.09442 15.0 15
  348.10855 7.0 7
  350.07263 5.0 5
  350.09579 6.0 6
  351.09039 6.0 6
  353.10339 6.0 6
  355.07999 139.0 139
  356.0853 19.0 19
  357.09521 6.0 6
  362.07001 5.0 5
  365.10455 12.0 12
  366.11349 5.0 5
  376.0571 6.0 6
  377.0806 6.0 6
  377.10477 5.0 5
  378.11734 5.0 5
  383.10309 5.0 5
  386.10358 5.0 5
  387.09088 5.0 5
  388.09036 5.0 5
  389.10718 22.0 22
  391.10474 5.0 5
  403.07416 6.0 6
  407.10641 5.0 5
  407.11957 6.0 6
  410.15005 6.0 6
  415.0921 7.0 7
  419.1001 8.0 8
  423.10791 23.0 23
  425.10706 7.0 7
  433.09033 95.0 95
  434.09204 17.0 17
  435.11179 28.0 28
  436.11035 8.0 8
  445.08313 10.0 10
  451.09991 74.0 74
  452.09164 11.0 11
  452.11087 10.0 10
  453.11609 35.0 35
  453.13345 7.0 7
  463.10114 73.0 73
  464.11911 6.0 6
  481.11392 1000.0 999
  481.14798 10.0 10
//