ACCESSION: MSBNK-RIKEN-PR303334
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$SPLASH: splash10-014i-0009780000-302128cfb126aa331599
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  145.02406 5.0 5
  177.03062 6.0 6
  189.02231 21.0 21
  191.04135 6.0 6
  218.34224 9.0 9
  226.87981 7.0 7
  241.90628 8.0 8
  243.03523 6.0 6
  267.07098 9.0 9
  277.04297 5.0 5
  281.05634 6.0 6
  283.05481 5.0 5
  283.06485 9.0 9
  295.03513 5.0 5
  295.05371 41.0 41
  295.07056 51.0 51
  296.06491 13.0 13
  301.07306 6.0 6
  307.05783 83.0 83
  307.06992 31.0 31
  307.09601 6.0 6
  307.12415 7.0 7
  308.06622 24.0 24
  309.03952 5.0 5
  309.06613 7.0 7
  313.08392 18.0 18
  313.09708 5.0 5
  319.06259 10.0 10
  320.07086 5.0 5
  321.0748 48.0 48
  322.07291 6.0 6
  322.09982 6.0 6
  322.65802 6.0 6
  323.09494 11.0 11
  325.01941 11.0 11
  325.06534 86.0 86
  325.07773 67.0 67
  326.07544 44.0 44
  328.02292 7.0 7
  333.03577 8.0 8
  335.08337 11.0 11
  335.09805 30.0 30
  335.11359 18.0 18
  336.07254 5.0 5
  337.04807 9.0 9
  337.07053 104.0 104
  337.08203 47.0 47
  338.05899 5.0 5
  338.08267 14.0 14
  339.09308 9.0 9
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  451.10779 25.0 25
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  565.1554 1000.0 999
//