ACCESSION: MSBNK-RIKEN-PR301941
RECORD_TITLE: Gossypetin-8-C-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$NAME: Gossypetin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid-8-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₃
CH$EXACT_MASS: 480.378
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
CH$LINK: INCHIKEY SJRXVLUZMMDCNG-KKPQBLLMSA-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 4.63935
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 481.0976672

PK$SPLASH: splash10-01b9-0933000000-c36d7700011737d4a7dd
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  112.01868 215.0 215
  125.02265 165.0 165
  138.02165 157.0 157
  138.02817 149.0 149
  142.03062 223.0 223
  153.02205 256.0 256
  154.02492 165.0 165
  163.04128 446.0 446
  169.00107 198.0 198
  169.01579 1000.0 999
  171.01532 140.0 140
  186.01038 174.0 174
  189.05153 256.0 256
  199.04622 207.0 207
  263.05701 190.0 190
  273.0231 248.0 248
  273.04916 653.0 652
  273.06628 240.0 240
  274.02924 174.0 174
  301.04721 240.0 240
  306.90335 174.0 174
  319.04553 587.0 586
  319.06747 231.0 231
  320.05676 273.0 273
//