ACCESSION: MSBNK-RIKEN-PR305787
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$SPLASH: splash10-0006-0049000000-fed7e657974043b95930
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  57.04248 10.0 10
  151.00337 10.0 10
  178.9939 8.0 8
  202.02136 8.0 8
  219.03354 6.0 6
  220.03374 7.0 7
  230.02524 6.0 6
  234.05026 13.0 13
  241.00391 11.0 11
  241.01408 45.0 45
  242.02037 62.0 62
  243.02403 11.0 11
  243.03159 16.0 16
  245.01208 6.0 6
  248.06419 7.0 7
  257.00861 7.0 7
  258.01514 62.0 62
  258.0238 17.0 17
  259.01523 6.0 6
  259.02551 8.0 8
  269.00443 54.0 54
  270.00858 20.0 20
  270.02036 6.0 6
  271.02194 26.0 26
  272.03818 6.0 6
  273.03836 462.0 462
  274.04221 75.0 75
  275.03824 7.0 7
  275.04825 12.0 12
  277.06314 6.0 6
  286.00958 60.0 60
  287.05539 105.0 105
  288.06244 13.0 13
  301.03406 371.0 371
  301.05969 7.0 7
  302.03018 24.0 24
  302.04349 22.0 22
  314.99844 10.0 10
  315.01492 24.0 24
  315.05261 41.0 41
  316.05743 202.0 202
  316.09805 7.0 7
  317.06613 23.0 23
  319.08826 6.0 6
  328.03802 6.0 6
  329.03 199.0 199
  330.03693 110.0 110
  331.03549 22.0 22
  344.05127 1000.0 999
  345.05847 350.0 350
  346.03827 7.0 7
  346.0658 61.0 61
  347.05954 7.0 7
  359.065 9.0 9
  387.05942 9.0 9
  387.08066 10.0 10
  388.08844 5.0 5
  507.10843 59.0 59
//