ACCESSION: MSBNK-RIKEN-PR303439
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$SPLASH: splash10-0f92-0039000000-534d8768cde9f9ddda3f
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  57.03386 9.0 9
  81.03505 15.0 15
  85.02923 6.0 6
  87.0477 9.0 9
  149.02321 8.0 8
  150.02133 17.0 17
  165.01001 7.0 7
  165.02325 29.0 29
  166.02679 7.0 7
  179.03485 8.0 8
  192.03496 11.0 11
  202.05887 7.0 7
  211.96503 6.0 6
  216.0363 6.0 6
  226.04646 13.0 13
  242.50645 8.0 8
  243.02202 11.0 11
  244.03122 7.0 7
  249.7737 10.0 10
  255.06697 10.0 10
  269.04431 20.0 20
  269.07779 8.0 8
  270.04868 23.0 23
  272.06998 9.0 9
  281.02963 12.0 12
  283.05377 30.0 30
  283.06821 48.0 48
  284.04938 8.0 8
  284.06851 28.0 28
  286.04044 17.0 17
  286.05127 9.0 9
  287.01617 8.0 8
  287.03998 20.0 20
  287.05286 77.0 77
  287.06842 64.0 64
  288.06372 42.0 42
  288.08569 6.0 6
  293.07959 7.0 7
  295.05936 10.0 10
  297.03925 8.0 8
  297.07797 42.0 42
  298.04935 38.0 38
  298.08203 14.0 14
  299.01544 8.0 8
  299.0549 1000.0 999
  299.9993 23.0 23
  300.06107 532.0 531
  301.0419 18.0 18
  301.06302 66.0 66
  302.01968 11.0 11
  309.05435 16.0 16
  309.08353 10.0 10
  310.04135 19.0 19
  311.05731 40.0 40
  311.09018 7.0 7
  311.86026 6.0 6
  312.04065 32.0 32
  312.06308 19.0 19
  312.07733 17.0 17
  312.40137 7.0 7
  313.06143 39.0 39
  314.0325 8.0 8
  314.07101 12.0 12
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  321.05853 6.0 6
  321.07465 25.0 25
  321.10236 9.0 9
  321.88022 13.0 13
  323.05493 23.0 23
  324.05301 7.0 7
  324.06906 19.0 19
  325.02509 16.0 16
  325.0408 11.0 11
  325.06985 174.0 174
  325.09479 22.0 22
  326.05664 6.0 6
  326.0733 90.0 90
  326.08652 35.0 35
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  329.00824 7.0 7
  329.06363 525.0 524
  329.23843 7.0 7
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  330.04175 19.0 19
  330.06845 234.0 234
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  330.74008 6.0 6
  331.05249 7.0 7
  331.0675 12.0 12
  331.0845 14.0 14
  332.05875 6.0 6
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  336.06024 9.0 9
  337.07224 21.0 21
  338.07727 10.0 10
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  339.09238 127.0 127
  339.55157 6.0 6
  340.08719 86.0 86
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  341.08154 17.0 17
  342.10193 14.0 14
  343.07803 9.0 9
  348.06769 10.0 10
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  349.07193 28.0 28
  349.08789 6.0 6
  350.08197 20.0 20
  350.10559 12.0 12
  351.02512 6.0 6
  351.04813 16.0 16
  351.09634 10.0 10
  352.01273 8.0 8
  352.03763 12.0 12
  353.02252 12.0 12
  353.03619 14.0 14
  353.07016 234.0 234
  353.11639 7.0 7
  354.03271 13.0 13
  354.07123 93.0 93
  355.06726 26.0 26
  355.08539 6.0 6
  364.05231 7.0 7
  365.05646 86.0 86
  365.07831 36.0 36
  366.05078 6.0 6
  366.07242 35.0 35
  366.08905 10.0 10
  367.04214 9.0 9
  367.06546 25.0 25
  367.08643 15.0 15
  368.08002 15.0 15
  374.44757 8.0 8
  376.04526 6.0 6
  376.06305 7.0 7
  377.0672 65.0 65
  378.0737 58.0 58
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  379.07312 24.0 24
  380.08557 7.0 7
  383.08163 6.0 6
  383.09619 16.0 16
  384.05658 6.0 6
  384.07547 9.0 9
  390.70566 9.0 9
  395.03568 7.0 7
  395.05377 16.0 16
  395.07892 47.0 47
  395.09341 15.0 15
  396.07773 68.0 68
  397.06369 9.0 9
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  413.07523 8.0 8
  413.08755 23.0 23
  414.07593 15.0 15
  414.10403 13.0 13
  415.05255 7.0 7
//