ACCESSION: MSBNK-RIKEN-PR302173
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$SPLASH: splash10-0002-0019000000-ab584649e2e48cba0e1a
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  81.03533 15.0 15
  85.02865 15.0 15
  97.02763 15.0 15
  99.04237 7.0 7
  110.03494 7.0 7
  127.03942 9.0 9
  139.03816 8.0 8
  153.01808 7.0 7
  153.99716 11.0 11
  165.01675 11.0 11
  207.06693 29.0 29
  218.99171 5.0 5
  223.01204 8.0 8
  224.72449 6.0 6
  226.85869 9.0 9
  229.04964 6.0 6
  231.14066 6.0 6
  232.07066 7.0 7
  241.05905 7.0 7
  243.02948 5.0 5
  255.05844 8.0 8
  258.04633 5.0 5
  269.03244 6.0 6
  269.05618 7.0 7
  270.05228 5.0 5
  274.04919 15.0 15
  285.03491 7.0 7
  286.05289 11.0 11
  287.05154 40.0 40
  288.07025 10.0 10
  289.04153 11.0 11
  291.09683 31.0 31
  303.04395 11.0 11
  304.05597 6.0 6
  315.04813 14.0 14
  331.03638 9.0 9
  332.04605 9.0 9
  333.07233 6.0 6
  347.02103 6.0 6
  347.03635 20.0 20
  347.07718 1000.0 999
  348.05237 13.0 13
  348.08319 156.0 156
  349.06445 18.0 18
  349.08026 14.0 14
  349.0921 23.0 23
  413.09821 16.0 16
  443.09805 9.0 9
  445.10675 10.0 10
  491.12247 5.0 5
  509.08826 8.0 8
  509.13541 47.0 47
//