ACCESSION: MSBNK-RIKEN-PR303296
RECORD_TITLE: NP-000062(6); 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$NAME: NP-000062(6)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)26(40-12)16-20(34)15(25-22(36)18(32)13(7-28)39-25)19(33)14-10(30)5-11(38-24(14)16)8-1-3-9(29)4-2-8/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 DRLZZQRQMWQRLZ-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 3.6386
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$SPLASH: splash10-014i-0008890000-9ef7cbeed895de2a139c
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
  204.01794 6.0 6
  229.04993 5.0 5
  245.43666 7.0 7
  246.58885 7.0 7
  281.36856 5.0 5
  283.06046 10.0 10
  294.05548 9.0 9
  295.02652 5.0 5
  295.06207 84.0 84
  295.07327 26.0 26
  296.06177 14.0 14
  296.07559 8.0 8
  297.0719 6.0 6
  307.06439 47.0 47
  308.05383 10.0 10
  308.06622 7.0 7
  309.07352 28.0 28
  309.08774 7.0 7
  309.9837 8.0 8
  311.06305 5.0 5
  317.09045 9.0 9
  320.05127 8.0 8
  321.07144 24.0 24
  322.08145 14.0 14
  323.06638 9.0 9
  323.09778 10.0 10
  325.07144 152.0 152
  326.06979 20.0 20
  326.08301 28.0 28
  327.07156 8.0 8
  329.04486 7.0 7
  333.05222 7.0 7
  333.07596 5.0 5
  335.09033 7.0 7
  335.1019 8.0 8
  336.06097 7.0 7
  337.03967 9.0 9
  337.06873 124.0 124
  338.07849 27.0 27
  339.13541 7.0 7
  346.33389 5.0 5
  347.09415 39.0 39
  349.05664 10.0 10
  349.07446 75.0 75
  350.07101 29.0 29
  351.03946 5.0 5
  351.08282 37.0 37
  351.0968 15.0 15
  352.09763 10.0 10
  354.06244 6.0 6
  355.07306 11.0 11
  355.08224 24.0 24
  356.08612 9.0 9
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  361.06952 40.0 40
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  380.0806 48.0 48
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  433.07462 17.0 17
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  445.09042 50.0 50
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  446.13409 8.0 8
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  457.08813 33.0 33
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  565.05011 10.0 10
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  565.15491 1000.0 999
//