ACCESSION: MSBNK-RIKEN-PR305836
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$SMILES: COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$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
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.373384
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 507.11441434783

PK$SPLASH: splash10-0006-0039000000-d74e75cfa705f6e031e4
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  107.01511 11.0 11
  125.02353 11.0 11
  135.00877 5.0 5
  151.0002 22.0 22
  151.00684 18.0 18
  152.00549 11.0 11
  163.03725 6.0 6
  178.99699 13.0 13
  180.00172 7.0 7
  202.02084 6.0 6
  219.04024 6.0 6
  241.01103 52.0 52
  242.01918 47.0 47
  243.02243 36.0 36
  243.03157 19.0 19
  244.02443 6.0 6
  245.04599 7.0 7
  247.06349 10.0 10
  257.01086 6.0 6
  258.00082 17.0 17
  258.01389 40.0 40
  269.00931 42.0 42
  270.01926 38.0 38
  271.02386 13.0 13
  272.02661 7.0 7
  273.03888 420.0 420
  274.04343 77.0 77
  275.04666 14.0 14
  286.00955 38.0 38
  286.02197 7.0 7
  287.05496 109.0 109
  288.04944 20.0 20
  288.06235 6.0 6
  289.0665 9.0 9
  299.02679 7.0 7
  300.02039 9.0 9
  300.03241 6.0 6
  300.07114 7.0 7
  301.02686 106.0 106
  301.03653 266.0 266
  301.06534 5.0 5
  302.0368 52.0 52
  303.04019 14.0 14
  315.01108 39.0 39
  315.05267 69.0 69
  316.05835 184.0 184
  317.06 62.0 62
  318.06958 8.0 8
  328.03668 9.0 9
  329.02863 225.0 225
  329.05701 12.0 12
  330.03769 76.0 76
  331.02759 12.0 12
  331.04489 20.0 20
  343.0451 9.0 9
  344.05237 1000.0 999
  344.0856 12.0 12
  345.05716 357.0 357
  346.05515 32.0 32
  346.07324 16.0 16
  347.05246 7.0 7
  357.05783 6.0 6
  372.05411 10.0 10
  387.06882 13.0 13
  507.11197 78.0 78
//