ACCESSION: MSBNK-RIKEN-PR302203
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$SPLASH: splash10-0002-0109000000-f446af99cd8269852d3e
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  85.03011 7.0 7
  109.02682 19.0 19
  127.03565 12.0 12
  127.04158 10.0 10
  137.02574 9.0 9
  139.03217 11.0 11
  145.04802 13.0 13
  153.01784 26.0 26
  153.04932 33.0 33
  155.06804 8.0 8
  160.66472 10.0 10
  161.02327 8.0 8
  165.02275 12.0 12
  165.73636 10.0 10
  193.0491 8.0 8
  222.01151 7.0 7
  244.77301 8.0 8
  258.05322 12.0 12
  263.05887 7.0 7
  269.04276 6.0 6
  286.05347 37.0 37
  287.0047 13.0 13
  287.05197 46.0 46
  288.05865 8.0 8
  291.07477 8.0 8
  292.10608 11.0 11
  297.0321 7.0 7
  300.06531 7.0 7
  301.06241 9.0 9
  314.0437 20.0 20
  315.02817 6.0 6
  315.04877 24.0 24
  315.06805 14.0 14
  316.039 10.0 10
  318.05353 9.0 9
  320.49216 8.0 8
  332.06119 46.0 46
  333.0603 8.0 8
  345.54669 6.0 6
  346.07184 6.0 6
  346.08701 13.0 13
  346.85275 8.0 8
  347.02072 9.0 9
  347.04434 45.0 45
  347.07629 1000.0 999
  347.11209 7.0 7
  347.1351 7.0 7
  348.03409 17.0 17
  348.05038 9.0 9
  348.08011 266.0 266
  349.03198 9.0 9
  349.08426 70.0 70
  389.08954 7.0 7
//