ACCESSION: MSBNK-RIKEN-PR302168
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$SPLASH: splash10-0zg0-1692000000-27b88e92fbdc4ce88608
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  85.02792 458.0 458
  91.0362 95.0 95
  91.04308 95.0 95
  93.0345 67.0 67
  107.05 87.0 87
  121.02917 91.0 91
  123.04762 71.0 71
  125.04716 91.0 91
  127.02962 91.0 91
  127.04137 198.0 198
  134.03967 138.0 138
  137.02373 395.0 395
  138.02483 123.0 123
  138.03247 87.0 87
  139.03535 103.0 103
  153.01569 336.0 336
  153.02486 237.0 237
  153.05461 557.0 556
  154.01811 119.0 119
  161.06151 103.0 103
  162.0329 79.0 79
  164.04077 87.0 87
  165.02504 83.0 83
  166.01477 229.0 229
  181.04681 154.0 154
  186.88728 126.0 126
  189.05182 154.0 154
  193.0349 79.0 79
  194.02161 119.0 119
  199.04733 91.0 91
  202.157 67.0 67
  203.07115 119.0 119
  206.04764 75.0 75
  208.02917 194.0 194
  213.06201 190.0 190
  216.03806 138.0 138
  230.05687 138.0 138
  231.06201 95.0 95
  235.0554 99.0 99
  241.0573 75.0 75
  243.03561 111.0 111
  243.05959 123.0 123
  244.04962 115.0 115
  245.05122 91.0 91
  245.08292 99.0 99
  255.03528 103.0 103
  257.03549 83.0 83
  257.05292 79.0 79
  258.04214 439.0 439
  258.05334 1000.0 999
  259.06619 142.0 142
  262.03122 71.0 71
  266.74487 190.0 190
  268.05222 107.0 107
  272.02802 79.0 79
  273.03598 126.0 126
  284.99994 87.0 87
  285.04123 225.0 225
  285.92252 79.0 79
  286.03091 146.0 146
  286.04996 332.0 332
  287.04199 146.0 146
  287.05423 123.0 123
  299.04492 91.0 91
  301.02966 79.0 79
  303.05029 423.0 423
  313.01862 166.0 166
  314.04813 111.0 111
  315.05307 166.0 166
  331.04575 265.0 265
  331.06335 182.0 182
  332.05908 123.0 123
  333.05554 130.0 130
//