ACCESSION: MSBNK-RIKEN-PR303320
RECORD_TITLE: NP-000004(11); 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$NAME: NP-000004(11)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C2OC(=CC(=O)C2=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13+,17-,18+,21+,22-,23-,25?,26?/m1/s1
CH$LINK: INCHIKEY TUIJPUWSXVFWSH-FBMRRHFKSA-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 3.55055
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 565.155182

PK$SPLASH: splash10-014i-0007890000-e6d8ba685c0ee134fadb
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  103.04012 6.0 6
  121.02818 12.0 12
  192.06245 12.0 12
  203.03177 7.0 7
  214.78952 7.0 7
  223.18742 5.0 5
  227.03006 7.0 7
  234.61014 6.0 6
  237.0374 7.0 7
  255.02464 6.0 6
  268.08249 5.0 5
  283.06183 8.0 8
  286.57932 7.0 7
  294.04968 13.0 13
  295.06189 88.0 88
  296.0603 15.0 15
  301.07849 8.0 8
  307.03143 9.0 9
  307.05386 13.0 13
  307.07428 33.0 33
  308.06888 26.0 26
  308.08121 8.0 8
  309.06635 6.0 6
  309.08493 6.0 6
  314.05917 6.0 6
  321.07208 47.0 47
  322.0842 18.0 18
  324.08362 9.0 9
  325.05853 29.0 29
  325.06857 29.0 29
  325.08069 61.0 61
  326.08441 11.0 11
  329.07291 7.0 7
  333.0621 5.0 5
  333.0864 9.0 9
  334.08267 25.0 25
  335.08212 5.0 5
  336.08109 6.0 6
  337.05994 34.0 34
  337.07404 49.0 49
  337.09009 7.0 7
  338.06592 10.0 10
  338.07867 13.0 13
  338.09076 6.0 6
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  340.08511 9.0 9
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  345.0986 6.0 6
  345.69138 8.0 8
  347.10742 5.0 5
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  350.06992 14.0 14
  351.08603 42.0 42
  354.06595 5.0 5
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  355.07089 23.0 23
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  409.10208 87.0 87
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  415.11261 17.0 17
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  427.11536 51.0 51
  427.17383 6.0 6
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  428.12943 25.0 25
  429.10254 40.0 40
  433.09189 28.0 28
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  445.07019 8.0 8
  445.10175 66.0 66
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  531.1449 12.0 12
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  565.15521 1000.0 999
//