ACCESSION: MSBNK-RIKEN-PR310927
RECORD_TITLE: Flavonol base + 4O, 1MeO, O-Hex-Hex; 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: Annotation level-3

CH$NAME: Flavonol base + 4O, 1MeO, O-Hex-Hex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₈
CH$EXACT_MASS: 656.546
CH$SMILES: O=C3C(OC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C(OC)=C(O)C3=4)C=5C=CC(O)=C(O)C=5
CH$IUPAC: InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3
CH$LINK: INCHIKEY WRDDFOFFQDOVRV-UHFFFAOYSA-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 3.63
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 657.1666

PK$SPLASH: splash10-001i-0009100000-561a91960d396bf748e4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  85.03123 51.0 8
  87.03999 17.0 3
  97.02674 19.0 3
  109.02835 20.0 3
  118.88562 43.0 7
  127.03925 33.0 5
  127.04629 22.0 3
  145.05087 87.0 13
  147.0556 18.0 3
  163.06844 21.0 3
  164.07336 18.0 3
  168.98775 21.0 3
  192.01292 17.0 3
  197.03011 20.0 3
  262.3988 17.0 3
  273.03214 17.0 3
  277.06757 36.0 6
  286.77618 21.0 3
  318.04013 36.0 6
  318.64197 17.0 3
  325.13275 19.0 3
  330.96686 19.0 3
  331.12204 18.0 3
  333.02866 58.0 9
  333.06122 6519.0 999
  334.0647 990.0 152
  335.0593 123.0 19
  335.07758 82.0 13
  346.15158 25.0 4
  375.06073 17.0 3
  375.07443 24.0 4
  387.07263 22.0 3
  399.06284 26.0 4
  477.11713 42.0 6
  495.06152 19.0 3
  495.11646 1164.0 178
  496.11826 251.0 38
  497.08603 18.0 3
  572.27448 18.0 3
  622.69043 27.0 4
  657.04944 19.0 3
  657.16138 634.0 97
//