ACCESSION: MSBNK-RIKEN-PR310909
RECORD_TITLE: Gossypetin 8-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: Annotation level-1

CH$NAME: Gossypetin 8-glucoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₃
CH$EXACT_MASS: 480.378
CH$SMILES: O=C2C(O)=C(OC=3C(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=C(O)C2=3)C4=CC=C(O)C(O)=C4
CH$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
CH$LINK: INCHIKEY SJRXVLUZMMDCNG-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 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 4.12
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 481.098

PK$SPLASH: splash10-014i-0009200000-4fa628e0459adcac55b8
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  61.02658 18.0 6
  85.01624 18.0 6
  85.0295 48.0 17
  91.04068 22.0 8
  97.03081 17.0 6
  109.02765 22.0 8
  111.00739 33.0 12
  111.04281 22.0 8
  127.042 20.0 7
  145.05788 17.0 6
  153.02049 34.0 12
  179.02634 17.0 6
  189.01921 20.0 7
  195.03542 18.0 6
  195.93861 25.0 9
  217.04282 41.0 15
  222.42841 28.0 10
  226.17792 30.0 11
  234.01984 20.0 7
  245.04099 22.0 8
  247.77289 32.0 12
  255.03255 19.0 7
  263.05566 20.0 7
  263.06531 17.0 6
  273.04126 40.0 14
  274.04193 44.0 16
  290.04309 23.0 8
  292.05722 18.0 6
  301.00854 19.0 7
  301.04257 38.0 14
  302.38043 19.0 7
  319.00751 17.0 6
  319.04382 2767.0 999
  319.08398 25.0 9
  320.03888 172.0 62
  320.0528 278.0 100
  320.10855 17.0 6
  320.92175 20.0 7
  321.02066 17.0 6
  321.04242 21.0 8
  321.05722 19.0 7
  322.04169 18.0 6
  336.61005 24.0 9
  397.06155 20.0 7
  398.05615 18.0 6
  481.09976 839.0 303
//