ACCESSION: MSBNK-RIKEN-PR303898
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$SPLASH: splash10-0udr-0441900000-42d6546fb6db63ccf279
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
  105.02946 11.0 11
  111.00504 11.0 11
  119.04499 11.0 11
  123.0389 11.0 11
  124.05611 15.0 15
  135.03862 10.0 10
  135.04602 15.0 15
  137.02022 16.0 16
  137.05371 120.0 120
  137.06174 249.0 249
  138.06477 12.0 12
  147.03131 13.0 13
  148.04874 13.0 13
  149.02371 70.0 70
  151.07085 20.0 20
  152.97156 11.0 11
  153.01886 509.0 508
  154.01173 27.0 27
  154.02234 65.0 65
  155.0275 15.0 15
  161.05687 13.0 13
  162.05872 10.0 10
  163.03729 12.0 12
  165.0105 17.0 17
  165.05594 11.0 11
  165.06831 10.0 10
  167.0327 96.0 96
  168.62358 13.0 13
  179.0173 10.0 10
  180.07291 10.0 10
  181.06274 10.0 10
  183.03995 12.0 12
  183.08896 11.0 11
  184.05467 13.0 13
  187.07065 13.0 13
  189.04762 12.0 12
  193.06589 18.0 18
  195.00946 13.0 13
  195.02827 196.0 196
  196.01653 10.0 10
  196.02792 18.0 18
  197.0351 12.0 12
  199.03918 24.0 24
  199.06793 13.0 13
  201.08566 15.0 15
  203.02554 12.0 12
  203.03737 26.0 26
  205.05412 13.0 13
  205.06709 26.0 26
  209.04616 11.0 11
  209.06168 10.0 10
  211.05109 25.0 25
  211.06674 12.0 12
  211.08464 16.0 16
  212.08134 12.0 12
  213.04811 14.0 14
  215.08604 21.0 21
  216.11343 20.0 20
  221.04987 11.0 11
  223.05051 15.0 15
  223.07918 11.0 11
  225.09641 11.0 11
  226.05424 12.0 12
  228.0394 11.0 11
  228.07098 12.0 12
  229.04539 10.0 10
  229.05518 12.0 12
  231.09187 11.0 11
  235.0737 23.0 23
  237.05904 26.0 26
  238.06766 12.0 12
  239.05905 11.0 11
  239.0723 35.0 35
  239.09933 12.0 12
  240.80705 17.0 17
  242.08458 10.0 10
  242.10065 12.0 12
  243.0569 12.0 12
  243.10313 15.0 15
  247.06093 13.0 13
  249.06885 10.0 10
  250.05556 11.0 11
  251.06366 12.0 12
  251.07521 25.0 25
  252.08775 15.0 15
  253.08008 25.0 25
  253.09273 27.0 27
  253.10252 29.0 29
  255.05919 41.0 41
  255.07768 34.0 34
  255.10403 25.0 25
  257.03375 26.0 26
  257.04541 57.0 57
  257.06186 12.0 12
  257.07843 16.0 16
  258.04224 12.0 12
  258.0751 24.0 24
  258.08823 26.0 26
  259.09705 39.0 39
  259.10995 12.0 12
  260.08405 14.0 14
  263.05368 15.0 15
  263.51459 12.0 12
  266.05655 18.0 18
  267.98273 12.0 12
  269.08392 29.0 29
  270.04395 12.0 12
  270.05609 11.0 11
  270.08557 29.0 29
  270.16864 11.0 11
  271.09842 132.0 132
  272.08173 15.0 15
  272.09705 13.0 13
  272.10959 11.0 11
  279.07593 35.0 35
  279.09335 16.0 16
  281.07489 34.0 34
  281.08969 15.0 15
  282.09286 15.0 15
  283.03403 11.0 11
  283.06726 70.0 70
  283.08401 76.0 76
  284.05701 24.0 24
  284.09616 15.0 15
  285.06088 10.0 10
  287.06931 11.0 11
  288.06683 11.0 11
  289.11093 12.0 12
  292.05139 10.0 10
  293.08643 14.0 14
  294.08374 40.0 40
  295.09485 10.0 10
  295.1069 12.0 12
  296.07397 12.0 12
  296.09363 15.0 15
  301.05887 14.0 14
  301.07568 10.0 10
  309.06021 13.0 13
  309.07037 27.0 27
  309.08578 12.0 12
  310.07227 10.0 10
  311.0527 43.0 43
  311.06918 22.0 22
  314.07263 11.0 11
  320.86484 15.0 15
  327.0611 10.0 10
  327.07562 25.0 25
  327.08853 27.0 27
  327.10583 11.0 11
  330.07199 13.0 13
  331.07013 12.0 12
  339.09702 12.0 12
  341.06284 23.0 23
  341.07855 19.0 19
  346.09552 16.0 16
  349.10431 11.0 11
  350.45697 11.0 11
  351.05731 20.0 20
  352.0975 15.0 15
  361.07272 11.0 11
  361.086 18.0 18
  361.10507 26.0 26
  369.07141 12.0 12
  371.07101 12.0 12
  373.10788 12.0 12
  374.10004 15.0 15
  379.12128 62.0 62
  379.15866 24.0 24
  380.11676 20.0 20
  385.05164 10.0 10
  388.09351 13.0 13
  389.08545 12.0 12
  389.10608 11.0 11
  390.11212 12.0 12
  391.10095 32.0 32
  392.08231 10.0 10
  401.05545 10.0 10
  402.06815 15.0 15
  407.09357 39.0 39
  407.11157 214.0 214
  407.23828 10.0 10
  408.10626 12.0 12
  408.12265 13.0 13
  415.07831 25.0 25
  417.06714 12.0 12
  417.10495 16.0 16
  418.11984 11.0 11
  419.08359 12.0 12
  419.11401 48.0 48
  420.11816 13.0 13
  421.13916 15.0 15
  423.11108 16.0 16
  435.10355 660.0 659
  435.12921 63.0 63
  436.03384 18.0 18
  436.11728 147.0 147
  437.09039 24.0 24
  437.11499 24.0 24
  438.11261 24.0 24
  446.42148 14.0 14
  448.12259 14.0 14
  452.1134 22.0 22
  453.06522 11.0 11
  453.12167 1000.0 999
  454.10925 157.0 157
  454.13315 84.0 84
  455.10663 13.0 13
  455.13742 31.0 31
  456.11166 12.0 12
  459.50925 10.0 10
  462.07678 15.0 15
  464.11005 11.0 11
  464.13055 25.0 25
  465.11102 85.0 85
  465.13058 33.0 33
  465.14542 16.0 16
  468.01788 14.0 14
  483.09622 25.0 25
  483.13062 324.0 324
  483.14502 133.0 133
//