ACCESSION: MSBNK-RIKEN-PR305811
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$SPLASH: splash10-0006-0049000000-6ce81514006b56dc6387
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  135.03877 5.0 5
  151.00012 32.0 32
  151.00861 12.0 12
  152.00864 7.0 7
  153.01242 9.0 9
  153.02087 7.0 7
  169.01688 6.0 6
  178.99586 6.0 6
  180.00517 6.0 6
  202.02509 9.0 9
  234.05196 13.0 13
  241.01219 47.0 47
  242.02165 88.0 88
  243.0361 26.0 26
  257.01483 6.0 6
  258.01257 65.0 65
  258.02261 22.0 22
  259.0162 16.0 16
  269.00671 37.0 37
  270.0173 25.0 25
  270.03256 5.0 5
  271.01395 6.0 6
  271.02759 8.0 8
  272.02475 9.0 9
  272.03781 6.0 6
  273.03857 419.0 419
  274.00589 6.0 6
  274.04462 48.0 48
  283.13461 5.0 5
  285.00339 7.0 7
  285.03894 6.0 6
  286.01004 47.0 47
  287.01923 13.0 13
  287.05453 135.0 135
  288.06296 9.0 9
  299.01413 6.0 6
  300.06165 7.0 7
  301.03467 294.0 294
  302.02921 26.0 26
  302.04395 20.0 20
  303.04102 18.0 18
  315.01437 23.0 23
  315.0527 39.0 39
  316.01257 8.0 8
  316.05756 187.0 187
  316.08023 8.0 8
  317.05338 32.0 32
  317.0687 13.0 13
  319.08752 6.0 6
  329.02863 158.0 158
  329.05954 12.0 12
  330.03598 111.0 111
  331.04062 18.0 18
  332.05219 6.0 6
  343.0491 24.0 24
  344.05273 1000.0 999
  345.05878 341.0 341
  346.06049 47.0 47
  347.07007 9.0 9
  357.05579 5.0 5
  359.07654 6.0 6
  387.06796 17.0 17
  417.07257 6.0 6
  507.11472 58.0 58
//