ACCESSION: MSBNK-RIKEN-PR307839
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$SPLASH: splash10-0fb9-1941000000-8066133e28f44dbde1f3
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  57.03326 94.0 94
  65.00165 25.0 25
  65.00538 17.0 17
  81.03396 45.0 45
  82.23335 31.0 31
  83.00553 39.0 39
  83.00977 18.0 18
  83.01665 16.0 16
  84.00977 16.0 16
  93.03346 19.0 19
  96.01873 56.0 56
  96.02529 16.0 16
  97.01985 21.0 21
  107.01289 120.0 120
  107.05476 16.0 16
  108.0192 77.0 77
  108.99651 16.0 16
  109.02428 19.0 19
  109.03133 19.0 19
  121.02926 61.0 61
  122.02998 16.0 16
  123.04285 31.0 31
  124.01423 55.0 55
  124.04857 23.0 23
  125.02339 1000.0 999
  126.03002 16.0 16
  135.03831 18.0 18
  136.01654 16.0 16
  136.04648 19.0 19
  136.05475 25.0 25
  137.02481 16.0 16
  145.02751 34.0 34
  146.03745 46.0 46
  148.04776 21.0 21
  149.05717 18.0 18
  151.00296 368.0 368
  151.57967 18.0 18
  152.01036 295.0 295
  152.01712 90.0 90
  153.00978 31.0 31
  153.01869 70.0 70
  153.02672 14.0 14
  156.05363 17.0 17
  158.03275 18.0 18
  161.02032 37.0 37
  171.04076 24.0 24
  173.05583 19.0 19
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  175.04274 18.0 18
  176.04495 16.0 16
  178.99165 39.0 39
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  280.02896 25.0 25
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  282.05338 56.0 56
  283.06137 35.0 35
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  287.05539 16.0 16
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  291.08514 29.0 29
  293.03531 20.0 20
  294.06125 16.0 16
  301.08136 18.0 18
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  303.09369 16.0 16
  304.0636 17.0 17
  304.11011 18.0 18
  308.06375 16.0 16
  309.03174 35.0 35
  309.073 34.0 34
  315.06622 18.0 18
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  318.05142 26.0 26
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  329.07193 32.0 32
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  345.08008 21.0 21
//