ACCESSION: MSBNK-RIKEN-PR303896
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$SPLASH: splash10-0udr-0950000000-e4e06d80b340acc8bf2a
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
  65.03852 28.0 28
  67.01631 29.0 29
  68.9983 46.0 46
  93.03122 91.0 91
  93.03982 19.0 19
  103.04993 24.0 24
  109.02738 38.0 38
  109.07076 25.0 25
  110.02753 19.0 19
  111.04482 34.0 34
  111.04948 76.0 76
  115.05115 20.0 20
  119.04871 49.0 49
  119.05709 20.0 20
  121.0285 108.0 108
  121.03601 53.0 53
  121.04316 29.0 29
  122.03382 73.0 73
  122.04762 97.0 97
  123.03413 20.0 20
  123.04714 19.0 19
  124.05478 26.0 26
  130.0442 19.0 19
  131.04501 25.0 25
  131.05418 22.0 22
  133.30467 27.0 27
  135.04482 42.0 42
  137.05862 724.0 723
  138.02963 19.0 19
  138.06335 46.0 46
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  139.03827 125.0 125
  139.06 31.0 31
  141.07561 22.0 22
  143.04984 27.0 27
  143.07869 24.0 24
  145.02553 21.0 21
  146.03038 28.0 28
  147.03537 20.0 20
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  149.02531 377.0 377
  150.06784 66.0 66
  151.03842 29.0 29
  152.0556 21.0 21
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  153.01755 1000.0 999
  153.07185 40.0 40
  153.37326 19.0 19
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  161.05513 63.0 63
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//