ACCESSION: MSBNK-RIKEN-PR307819
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$SPLASH: splash10-0fb9-0951000000-b3c302c51f9e0955ab55
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  63.01897 16.0 16
  63.02397 25.0 25
  64.99776 22.0 22
  65.00509 20.0 20
  81.02136 16.0 16
  81.0316 50.0 50
  83.01432 83.0 83
  86.30185 23.0 23
  94.03377 18.0 18
  96.02418 60.0 60
  97.02264 16.0 16
  107.0087 66.0 66
  107.0144 109.0 109
  107.05079 16.0 16
  108.01515 20.0 20
  108.02379 19.0 19
  109.02773 103.0 103
  109.03696 20.0 20
  110.03053 16.0 16
  121.03114 68.0 68
  123.04153 22.0 22
  123.04935 17.0 17
  124.01035 35.0 35
  124.01719 76.0 76
  124.02766 16.0 16
  124.04456 23.0 23
  125.02349 1000.0 999
  126.02475 90.0 90
  127.02672 30.0 30
  127.03246 22.0 22
  129.07224 22.0 22
  134.03427 17.0 17
  135.04636 28.0 28
  136.0549 17.0 17
  137.01984 33.0 33
  142.03522 19.0 19
  144.02316 17.0 17
  144.05106 20.0 20
  146.02498 20.0 20
  149.02429 54.0 54
  151.00052 328.0 328
  152.00925 172.0 172
  152.01918 45.0 45
  153.01715 259.0 259
  154.02528 18.0 18
  159.04025 33.0 33
  160.03593 16.0 16
  160.04256 16.0 16
  162.02785 22.0 22
  162.04878 16.0 16
  165.01917 16.0 16
  167.04921 34.0 34
  171.04523 22.0 22
  172.04541 31.0 31
  172.0513 57.0 57
  174.0303 16.0 16
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  179.00102 41.0 41
  180.00108 19.0 19
  181.0704 21.0 21
  185.02637 18.0 18
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  194.05559 18.0 18
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  197.05775 40.0 40
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  215.0417 35.0 35
  217.05045 24.0 24
  221.05754 60.0 60
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  225.05301 83.0 83
  226.0173 16.0 16
  227.03391 33.0 33
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  237.06178 22.0 22
  238.06502 47.0 47
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  239.06972 31.0 31
  240.0486 39.0 39
  241.05794 16.0 16
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  253.04431 53.0 53
  253.06808 18.0 18
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  254.06198 23.0 23
  255.06364 79.0 79
  256.07422 43.0 43
  256.09375 16.0 16
  257.04523 19.0 19
  257.07703 47.0 47
  262.02789 17.0 17
  263.04034 29.0 29
  264.01178 20.0 20
  265.03091 17.0 17
  265.04739 39.0 39
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  266.04538 17.0 17
  267.07797 16.0 16
  268.07971 18.0 18
  269.03629 34.0 34
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  277.08582 28.0 28
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  292.06531 31.0 31
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  305.07779 53.0 53
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  325.05008 25.0 25
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  339.08496 16.0 16
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  375.08282 23.0 23
//