ACCESSION: MSBNK-RIKEN-PR305717
RECORD_TITLE: Syringetin-3-O-galactoside; 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$NAME: Syringetin-3-O-galactoside
CH$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 4.328283
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$SPLASH: splash10-0a4l-0049070000-b2e2c072531c01dca05a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  125.02258 28.0 28
  222.08426 20.0 20
  240.07263 24.0 24
  241.01778 27.0 27
  242.01891 25.0 25
  242.03877 27.0 27
  258.00296 25.0 25
  258.02252 86.0 86
  269.00055 24.0 24
  269.01407 20.0 20
  270.00018 23.0 23
  271.02499 50.0 50
  273.03134 28.0 28
  273.04752 23.0 23
  275.04507 34.0 34
  277.07101 20.0 20
  278.9198 32.0 32
  285.99942 32.0 32
  286.01074 85.0 85
  287.00803 46.0 46
  287.05402 28.0 28
  301.02451 58.0 58
  301.03363 123.0 123
  301.05167 23.0 23
  301.77713 28.0 28
  302.03394 22.0 22
  314.01559 25.0 25
  315.05667 49.0 49
  330.03223 49.0 49
  330.04279 57.0 57
  343.05194 24.0 24
  344.02817 23.0 23
  344.05301 539.0 538
  345.03909 26.0 26
  345.0636 108.0 108
  346.04822 22.0 22
  346.07123 32.0 32
  347.04691 24.0 24
  359.07895 20.0 20
  388.08179 23.0 23
  507.11499 1000.0 999
  507.16058 30.0 30
//