ACCESSION: MSBNK-RIKEN-PR307159
RECORD_TITLE: NP-000286(7); 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$NAME: NP-000286(7)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-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 3.582367
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 447.09328504783

PK$SPLASH: splash10-002b-0198000000-af305b2612e7c0ab9dd8
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  65.00487 16.0 16
  109.02074 15.0 15
  109.03043 42.0 42
  121.03091 14.0 14
  122.77413 16.0 16
  129.03465 18.0 18
  133.02966 140.0 140
  134.03368 46.0 46
  135.01062 12.0 12
  136.04903 12.0 12
  147.04727 15.0 15
  147.69516 18.0 18
  149.02023 26.0 26
  151.03906 16.0 16
  155.21701 12.0 12
  161.05786 14.0 14
  163.04115 46.0 46
  164.00722 24.0 24
  164.76695 21.0 21
  165.01562 15.0 15
  166.02438 16.0 16
  167.90822 18.0 18
  171.04082 14.0 14
  175.03519 14.0 14
  175.04344 23.0 23
  175.05309 15.0 15
  177.5972 12.0 12
  178.03139 20.0 20
  179.03656 16.0 16
  185.06363 17.0 17
  185.13597 28.0 28
  185.23148 12.0 12
  191.0442 18.0 18
  193.01035 14.0 14
  194.08214 14.0 14
  195.04637 14.0 14
  198.03493 12.0 12
  199.04408 40.0 40
  200.0446 12.0 12
  200.05423 14.0 14
  201.01341 33.0 33
  203.03622 14.0 14
  204.0107 27.0 27
  204.03992 14.0 14
  205.02122 14.0 14
  209.05605 14.0 14
  211.03207 17.0 17
  213.0524 80.0 80
  213.06441 13.0 13
  216.03711 20.0 20
  217.05348 27.0 27
  227.03429 15.0 15
  227.06682 12.0 12
  229.00938 12.0 12
  229.04414 18.0 18
  229.05005 44.0 44
  231.05794 20.0 20
  236.03807 14.0 14
  240.03531 20.0 20
  241.04639 31.0 31
  241.05818 23.0 23
  241.92471 15.0 15
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  254.05656 58.0 58
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  268.03098 35.0 35
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  269.05521 51.0 51
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  271.04736 53.0 53
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  281.03598 12.0 12
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  285.83713 14.0 14
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  299.056 781.0 780
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  310.88864 19.0 19
  311.05664 199.0 199
  312.02002 25.0 25
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  313.06384 32.0 32
  314.03128 37.0 37
  321.05005 14.0 14
  322.0304 35.0 35
  322.05252 14.0 14
  324.01294 26.0 26
  324.02905 16.0 16
  325.03656 38.0 38
  326.03381 33.0 33
  326.04288 60.0 60
  326.06094 13.0 13
  327.05139 1000.0 999
  328.0463 170.0 170
  328.05881 519.0 518
  329.05569 54.0 54
  329.07455 53.0 53
  330.05267 16.0 16
  338.04544 31.0 31
  339.04407 60.0 60
  339.05685 238.0 238
  340.0405 37.0 37
  340.05301 91.0 91
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  356.0733 16.0 16
  357.06204 391.0 391
  357.08627 16.0 16
  357.66336 12.0 12
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  358.06305 131.0 131
  358.07861 79.0 79
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  363.05728 15.0 15
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  369.05603 56.0 56
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  395.06534 16.0 16
  400.07333 27.0 27
  400.09311 14.0 14
  430.0809 14.0 14
//