ACCESSION: MSBNK-RIKEN-PR302183
RECORD_TITLE: Syringetin-3-O-glucoside; 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$NAME: Syringetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₃H₂₄O₁₃
CH$EXACT_MASS: 508.432
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-AVGVHVDKSA-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 4.356517
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 509.1289673

PK$SPLASH: splash10-0002-0019000000-c7f9eb415747b28c8d10
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  79.80556 8.0 8
  85.02966 10.0 10
  85.03566 11.0 11
  85.36784 7.0 7
  97.01868 12.0 12
  97.02946 11.0 11
  127.0407 9.0 9
  139.03587 8.0 8
  140.04445 9.0 9
  145.05338 9.0 9
  153.01759 11.0 11
  153.04889 21.0 21
  153.0634 8.0 8
  229.04437 7.0 7
  245.0383 7.0 7
  253.04327 11.0 11
  255.02881 9.0 9
  264.60666 8.0 8
  269.04514 7.0 7
  271.06628 10.0 10
  273.07642 11.0 11
  285.0437 8.0 8
  286.02258 6.0 6
  286.04721 8.0 8
  287.03494 13.0 13
  287.05139 37.0 37
  287.06409 20.0 20
  288.06659 9.0 9
  291.09061 8.0 8
  300.08301 10.0 10
  314.01846 8.0 8
  314.05191 33.0 33
  315.05011 36.0 36
  315.06699 15.0 15
  316.02795 12.0 12
  316.05917 7.0 7
  329.06454 6.0 6
  331.04242 19.0 19
  331.97458 9.0 9
  332.05746 32.0 32
  333.02905 6.0 6
  335.69647 9.0 9
  346.0672 7.0 7
  347.03772 18.0 18
  347.07501 1000.0 999
  348.05301 13.0 13
  348.07159 123.0 123
  348.09555 127.0 127
  349.06696 19.0 19
  349.08704 59.0 59
  389.07605 8.0 8
  389.09909 21.0 21
//