ACCESSION: MSBNK-RIKEN-PR302208
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$SPLASH: splash10-0zgi-1694000000-a338aa9bdae22d605a26
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  81.03374 71.0 71
  85.02876 234.0 234
  86.02726 107.0 107
  97.02851 155.0 155
  99.04096 87.0 87
  121.02009 202.0 202
  121.02659 91.0 91
  126.02422 198.0 198
  127.05203 87.0 87
  133.03221 131.0 131
  137.01927 91.0 91
  139.03151 107.0 107
  152.99734 131.0 131
  153.01942 905.0 904
  153.0383 111.0 111
  153.05045 325.0 325
  161.02184 111.0 111
  165.01741 99.0 99
  167.04398 71.0 71
  177.05746 187.0 187
  178.02184 171.0 171
  178.02834 63.0 63
  192.05327 79.0 79
  195.03314 83.0 83
  205.05223 67.0 67
  208.07547 143.0 143
  213.04816 71.0 71
  213.05484 143.0 143
  214.03027 115.0 115
  214.05516 79.0 79
  219.0347 270.0 270
  221.043 79.0 79
  229.04477 167.0 167
  230.04677 91.0 91
  231.075 99.0 99
  243.01729 83.0 83
  244.02934 194.0 194
  248.01651 175.0 175
  256.02441 79.0 79
  257.03546 67.0 67
  257.0585 115.0 115
  258.05347 722.0 721
  260.05508 119.0 119
  269.05048 71.0 71
  270.05014 83.0 83
  273.04831 103.0 103
  285.00046 79.0 79
  285.02618 282.0 282
  285.99353 83.0 83
  286.02908 67.0 67
  286.03928 131.0 131
  286.05307 75.0 75
  286.85916 107.0 107
  287.01224 119.0 119
  287.04184 99.0 99
  287.0549 179.0 179
  300.03531 95.0 95
  303.05212 95.0 95
  303.06628 187.0 187
  313.02676 206.0 206
  315.06351 143.0 143
  327.56113 71.0 71
  330.05539 107.0 107
  331.02295 111.0 111
  331.04379 1000.0 999
  332.00244 79.0 79
//