ACCESSION: MSBNK-RIKEN-PR302163
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$SPLASH: splash10-0002-0019000000-f7347e9a84cb90f52756
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  73.03165 7.0 7
  85.02894 32.0 32
  85.03487 6.0 6
  97.02594 9.0 9
  127.03735 17.0 17
  139.04024 15.0 15
  139.04616 9.0 9
  145.0475 6.0 6
  153.00023 8.0 8
  153.02518 12.0 12
  154.06294 8.0 8
  155.06982 8.0 8
  165.00946 9.0 9
  166.01714 8.0 8
  181.04585 25.0 25
  207.07391 10.0 10
  238.09653 13.0 13
  255.02884 8.0 8
  259.05573 12.0 12
  269.04529 7.0 7
  284.01523 9.0 9
  286.97021 8.0 8
  287.04178 19.0 19
  287.05414 19.0 19
  288.03842 9.0 9
  288.0658 20.0 20
  288.30341 9.0 9
  289.03772 8.0 8
  289.05893 7.0 7
  290.89502 8.0 8
  291.05353 20.0 20
  291.08487 27.0 27
  292.08463 7.0 7
  292.09991 7.0 7
  298.03336 8.0 8
  315.05447 13.0 13
  316.04477 11.0 11
  331.04547 7.0 7
  332.04684 45.0 45
  332.06644 8.0 8
  333.05914 7.0 7
  346.0582 8.0 8
  346.08026 8.0 8
  347.04346 63.0 63
  347.07605 1000.0 999
  348.04724 24.0 24
  348.08218 123.0 123
  348.13135 7.0 7
  349.07632 34.0 34
  373.09122 12.0 12
  389.08301 6.0 6
  391.37537 8.0 8
  398.46359 7.0 7
  426.08844 7.0 7
//