ACCESSION: MSBNK-RIKEN-PR302188
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$SPLASH: splash10-0bti-0492000000-82dab73ba2962880ab41
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  65.03162 137.0 137
  69.03182 95.0 95
  70.02666 68.0 68
  97.02191 84.0 84
  129.08195 99.0 99
  133.0313 76.0 76
  134.03745 186.0 186
  139.03845 354.0 354
  147.04085 80.0 80
  148.01768 118.0 118
  148.93893 106.0 106
  149.02264 171.0 171
  152.0099 65.0 65
  153.00305 65.0 65
  153.0106 65.0 65
  153.01704 91.0 91
  153.02573 137.0 137
  153.05269 198.0 198
  154.02859 76.0 76
  154.065 194.0 194
  154.23743 68.0 68
  161.05888 118.0 118
  162.03188 171.0 171
  175.06174 122.0 122
  181.04424 76.0 76
  181.05746 99.0 99
  182.06113 99.0 99
  184.04384 125.0 125
  184.05319 141.0 141
  188.03801 68.0 68
  201.06221 68.0 68
  205.05588 76.0 76
  207.04761 91.0 91
  213.04578 266.0 266
  216.02293 80.0 80
  229.04668 433.0 433
  241.05432 167.0 167
  244.02757 224.0 224
  248.06505 76.0 76
  255.02808 95.0 95
  255.03928 114.0 114
  257.02908 141.0 141
  257.04608 175.0 175
  258.05322 1000.0 999
  259.06177 106.0 106
  259.07346 110.0 110
  260.04926 129.0 129
  260.07004 255.0 255
  262.05661 91.0 91
  269.01794 125.0 125
  269.06165 125.0 125
  272.03745 167.0 167
  273.03152 84.0 84
  275.05313 72.0 72
  283.07202 84.0 84
  285.03418 80.0 80
  285.05066 80.0 80
  286.02652 80.0 80
  286.03973 110.0 110
  286.05341 68.0 68
  287.04272 255.0 255
  287.05566 361.0 361
  288.05371 103.0 103
  289.02542 129.0 129
  297.03918 99.0 99
  297.9436 122.0 122
  303.03448 114.0 114
  303.06473 68.0 68
  315.0437 76.0 76
  315.07114 152.0 152
  318.0665 106.0 106
  321.23187 125.0 125
  330.77426 76.0 76
  331.04767 471.0 471
  331.06277 91.0 91
  332.05038 125.0 125
  332.77536 76.0 76
  347.08081 202.0 202
//