ACCESSION: MSBNK-RIKEN-PR303911
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$SPLASH: splash10-0udi-0000900000-3d30eb91372b48a01852
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  137.06049 27.0 27
  153.01907 20.0 20
  153.02771 6.0 6
  259.11383 5.0 5
  271.09833 9.0 9
  283.10971 6.0 6
  289.10245 15.0 15
  311.0983 7.0 7
  329.05704 6.0 6
  329.07281 7.0 7
  339.09122 10.0 10
  354.77258 5.0 5
  407.11325 6.0 6
  435.10825 228.0 228
  436.1171 66.0 66
  438.11868 6.0 6
  447.11514 10.0 10
  452.11276 13.0 13
  453.06815 7.0 7
  453.11966 1000.0 999
  454.07858 6.0 6
  454.1243 292.0 292
  454.61722 6.0 6
  455.091 6.0 6
  455.12051 31.0 31
  455.13342 24.0 24
  464.10257 6.0 6
  465.11349 49.0 49
  483.12869 639.0 638
//