ACCESSION: MSBNK-RIKEN-PR303455
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$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$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/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-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 3.589417
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 449.1078379

PK$SPLASH: splash10-0f9t-0039000000-1204b4448ec10a44f142
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  85.02828 21.0 21
  103.04042 9.0 9
  109.03047 47.0 47
  110.03471 7.0 7
  133.02975 9.0 9
  137.02357 8.0 8
  138.02446 16.0 16
  138.03032 14.0 14
  149.02689 13.0 13
  153.01265 12.0 12
  161.01248 9.0 9
  179.03624 6.0 6
  180.03461 8.0 8
  187.26593 12.0 12
  195.06015 7.0 7
  205.05823 24.0 24
  215.04224 16.0 16
  216.01981 14.0 14
  220.81299 10.0 10
  224.16783 8.0 8
  230.04382 12.0 12
  234.94781 9.0 9
  244.04048 8.0 8
  247.03209 10.0 10
  256.07394 43.0 43
  258.05173 11.0 11
  267.07275 9.0 9
  269.02634 6.0 6
  270.0441 23.0 23
  270.05624 25.0 25
  271.0672 11.0 11
  271.74487 15.0 15
  272.02945 11.0 11
  273.91147 6.0 6
  277.22662 8.0 8
  277.54028 6.0 6
  281.09299 12.0 12
  282.06473 10.0 10
  283.05371 21.0 21
  283.06961 22.0 22
  284.06097 8.0 8
  284.06946 11.0 11
  286.04071 16.0 16
  286.05188 8.0 8
  286.98346 7.0 7
  287.03839 16.0 16
  287.05722 42.0 42
  287.07278 16.0 16
  288.05579 9.0 9
  288.07327 15.0 15
  295.04666 7.0 7
  296.9834 6.0 6
  297.0538 10.0 10
  297.07077 37.0 37
  297.08224 16.0 16
  298.02164 7.0 7
  298.03503 24.0 24
  298.07736 28.0 28
  298.08871 24.0 24
  298.10617 13.0 13
  299.02597 21.0 21
  299.05469 1000.0 999
  299.38235 9.0 9
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  300.06223 743.0 742
  301.06488 94.0 94
  301.0842 6.0 6
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  313.04922 7.0 7
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  314.04568 10.0 10
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  322.103 10.0 10
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  324.06998 36.0 36
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  329.0358 27.0 27
  329.06671 672.0 671
  329.14279 12.0 12
  330.03348 7.0 7
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  331.04959 9.0 9
  331.07303 38.0 38
  331.08694 31.0 31
  331.10004 8.0 8
  332.06757 10.0 10
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  336.05972 22.0 22
  336.07404 10.0 10
  337.07001 7.0 7
  338.08408 23.0 23
  338.10205 10.0 10
  339.05542 9.0 9
  339.08109 143.0 143
  339.09534 71.0 71
  340.08948 143.0 143
  340.33752 7.0 7
  341.06686 9.0 9
  341.0838 16.0 16
  341.09714 12.0 12
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  341.82291 6.0 6
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  346.28827 7.0 7
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  348.04526 9.0 9
  349.05667 22.0 22
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  349.09119 12.0 12
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  353.08023 63.0 63
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  355.05258 9.0 9
  355.06207 29.0 29
  355.08347 29.0 29
  356.03519 9.0 9
  356.06866 21.0 21
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  365.06952 187.0 187
  366.03232 28.0 28
  366.05865 48.0 48
  366.0762 43.0 43
  367.07837 50.0 50
  368.09317 20.0 20
  371.0658 21.0 21
  377.06537 95.0 95
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  379.47626 7.0 7
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  395.06876 62.0 62
  396.07513 20.0 20
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  413.052 14.0 14
  414.0809 15.0 15
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  415.09741 16.0 16
//