ACCESSION: MSBNK-RIKEN-PR302153
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$SPLASH: splash10-0002-0019000000-b73fff26ec89e7b29dad
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  85.03315 7.0 7
  95.80064 5.0 5
  99.04266 8.0 8
  115.02552 9.0 9
  141.07993 6.0 6
  146.04773 5.0 5
  152.92039 6.0 6
  153.02423 29.0 29
  153.05463 18.0 18
  165.01077 6.0 6
  165.02347 10.0 10
  178.03023 9.0 9
  181.04883 7.0 7
  188.05914 8.0 8
  189.02246 8.0 8
  192.04205 8.0 8
  197.00938 5.0 5
  207.06427 19.0 19
  207.08694 5.0 5
  217.0444 8.0 8
  231.0602 6.0 6
  232.05661 6.0 6
  258.0513 7.0 7
  269.05981 6.0 6
  285.03598 8.0 8
  285.04813 10.0 10
  286.01349 7.0 7
  286.04919 15.0 15
  287.0481 17.0 17
  287.06665 27.0 27
  288.05225 5.0 5
  291.08694 11.0 11
  292.08447 10.0 10
  303.04294 14.0 14
  303.05435 14.0 14
  315.02359 8.0 8
  316.06799 9.0 9
  331.0517 9.0 9
  331.08081 7.0 7
  332.03101 6.0 6
  332.05222 11.0 11
  346.06372 8.0 8
  347.03674 32.0 32
  347.07541 1000.0 999
  348.06927 111.0 111
  348.08249 78.0 78
  349.07864 27.0 27
  389.07495 7.0 7
  389.09503 5.0 5
  470.77753 9.0 9
  509.11954 18.0 18
  509.13486 27.0 27
//