ACCESSION: MSBNK-RIKEN-PR303909
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$SMILES: COC1=C(O)C=CC(=C1)[C@@H]1OC2=C(C=C(C=C2O)[C@H]2OC3=CC(O)=CC(O)=C3C(=O)[C@@H]2O)[C@H]1CO
CH$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/t14-,22+,23+,24-/m1/s1
CH$LINK: INCHIKEY BMLIIPOXVWESJG-LMBCONBSSA-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 4.95995
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 483.1285734

PK$SPLASH: splash10-0udr-0442900000-b8a207cbbb496e3ea280
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
  67.02079 9.0 9
  107.04741 11.0 11
  111.00813 11.0 11
  112.04397 15.0 15
  120.05792 9.0 9
  122.03249 12.0 12
  123.04547 26.0 26
  124.04755 10.0 10
  127.05191 11.0 11
  130.29333 13.0 13
  137.04366 10.0 10
  137.05933 279.0 279
  138.04797 13.0 13
  138.06044 23.0 23
  138.07565 12.0 12
  143.0513 12.0 12
  143.40665 10.0 10
  147.04131 9.0 9
  148.05064 21.0 21
  149.01569 9.0 9
  149.02374 50.0 50
  149.05833 11.0 11
  151.03336 10.0 10
  151.04086 14.0 14
  153.01628 415.0 415
  153.02458 135.0 135
  154.01952 33.0 33
  159.03517 12.0 12
  161.06134 20.0 20
  162.06923 9.0 9
  164.0316 12.0 12
  166.07187 11.0 11
  167.03546 50.0 50
  167.04622 13.0 13
  172.9182 12.0 12
  175.04047 10.0 10
  176.03149 18.0 18
  179.03889 16.0 16
  181.00259 11.0 11
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  183.02864 12.0 12
  187.07617 10.0 10
  191.09999 11.0 11
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  194.05981 11.0 11
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  195.02931 126.0 126
  195.06866 10.0 10
  196.02501 12.0 12
  196.03682 9.0 9
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  201.04118 13.0 13
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  205.0652 36.0 36
  209.4982 14.0 14
  210.06906 24.0 24
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  277.05859 21.0 21
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  285.03943 10.0 10
  285.05096 32.0 32
  287.57477 9.0 9
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//