MassBank Record: MSBNK-RIKEN-PR305488
ACCESSION: MSBNK-RIKEN-PR305488
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$SMILES: OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.647167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 479.08311424783
PK$SPLASH: splash10-014i-0978000000-a06a265b66bad8e0edeb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
111.00951 230.0 230
138.99838 257.0 257
139.00514 224.0 224
151.0408 211.0 211
166.99661 309.0 309
173.05827 132.0 132
194.99084 316.0 316
198.04073 138.0 138
208.98875 125.0 125
217.04674 158.0 158
230.02646 118.0 118
232.02805 145.0 145
245.02974 132.0 132
245.03793 151.0 151
249.04643 204.0 204
270.01895 132.0 132
271.01678 118.0 118
299.01578 132.0 132
299.04062 132.0 132
300.02429 132.0 132
316.02576 132.0 132
316.03494 243.0 243
317.02585 1000.0 999
317.04764 145.0 145
396.97339 145.0 145
//
system version 2.2.6-SNAPSHOT