ACCESSION: MSBNK-RIKEN-PR303916
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$SPLASH: splash10-0udr-0950000000-2777c79c7ce8305cd913
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  69.03407 19.0 19
  88.0113 28.0 28
  89.03619 32.0 32
  91.04646 26.0 26
  91.053 20.0 20
  93.03402 34.0 34
  93.06803 18.0 18
  94.04178 46.0 46
  95.03023 26.0 26
  97.0272 43.0 43
  107.05171 35.0 35
  107.08771 20.0 20
  109.02605 34.0 34
  110.03682 18.0 18
  116.59217 30.0 30
  119.05322 19.0 19
  121.03042 82.0 82
  121.07005 20.0 20
  122.03497 114.0 114
  123.02277 38.0 38
  123.03791 20.0 20
  123.04655 18.0 18
  131.04849 66.0 66
  131.05907 21.0 21
  131.09201 21.0 21
  135.0444 37.0 37
  137.02486 18.0 18
  137.06029 529.0 528
  139.03632 110.0 110
  139.54858 27.0 27
  140.1488 17.0 17
  141.06767 21.0 21
  143.05234 20.0 20
  146.03539 19.0 19
  147.04097 98.0 98
  149.02211 240.0 240
  149.04228 27.0 27
  150.02444 18.0 18
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  151.05786 23.0 23
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  152.05992 35.0 35
  152.98851 21.0 21
  153.01903 1000.0 999
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  154.01714 41.0 41
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//