ACCESSION: MSBNK-RIKEN-PR307824
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$SPLASH: splash10-003r-0414900000-4cee62777709708ae1a0
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  86.08927 5.0 5
  111.01421 10.0 10
  113.53247 5.0 5
  121.03272 11.0 11
  124.01731 5.0 5
  125.02388 345.0 345
  126.02326 18.0 18
  126.02987 16.0 16
  127.0074 9.0 9
  137.02684 11.0 11
  139.04088 5.0 5
  150.03232 5.0 5
  150.86449 5.0 5
  150.93121 6.0 6
  151.00142 65.0 65
  152.01082 67.0 67
  153.01813 38.0 38
  162.0251 5.0 5
  162.99997 7.0 7
  163.0345 5.0 5
  163.04297 6.0 6
  171.04691 7.0 7
  178.99742 132.0 132
  180.0027 34.0 34
  181.01363 25.0 25
  186.03505 11.0 11
  190.02327 6.0 6
  191.02943 5.0 5
  193.05719 5.0 5
  197.41171 5.0 5
  199.03996 5.0 5
  203.02402 6.0 6
  217.05035 9.0 9
  219.03189 13.0 13
  227.02521 6.0 6
  230.06392 6.0 6
  231.07007 6.0 6
  237.02893 9.0 9
  240.04872 7.0 7
  243.05777 5.0 5
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  249.06152 5.0 5
  253.04552 15.0 15
  253.0527 5.0 5
  253.0804 6.0 6
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  266.06497 8.0 8
  267.06772 9.0 9
  269.06961 6.0 6
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  276.10468 5.0 5
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  389.1033 32.0 32
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  407.12012 13.0 13
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  424.1123 9.0 9
  425.13208 5.0 5
  433.09125 172.0 172
  434.06415 5.0 5
  434.09113 7.0 7
  435.1044 25.0 25
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  452.09814 24.0 24
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  453.12054 46.0 46
  454.11234 7.0 7
  463.10019 59.0 59
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  479.6077 6.0 6
  481.11295 1000.0 999
//