MassBank Record: MSBNK-RIKEN-PR311171
ACCESSION: MSBNK-RIKEN-PR311171
RECORD_TITLE: Quercetin-3-O-glucosyl-6''-acetate; 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$NAME: Quercetin-3-O-glucosyl-6''-acetate
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C23H22O13
CH$EXACT_MASS: 506.416
CH$SMILES: CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3
CH$LINK: INCHIKEY
IGLUNMMNDNWZOA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.42
AC$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$FOCUSED_ION: PRECURSOR_M/Z 507.11332
PK$SPLASH: splash10-0udi-0109010000-7207609d5109676798a0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
56.3019 30.0 4
69.02915 17.0 2
69.03194 48.0 7
69.03714 60.0 8
74.6048 30.0 4
81.02975 108.0 15
81.03554 75.0 10
81.04051 44.0 6
97.03012 37.0 5
98.03453 19.0 3
99.044 23.0 3
109.02093 38.0 5
109.02834 227.0 31
121.0127 38.0 5
127.03151 68.0 9
127.03842 294.0 41
128.0425 20.0 3
137.01384 29.0 4
137.02025 42.0 6
145.04526 25.0 3
153.0248 39.0 5
163.03006 20.0 3
165.01605 25.0 3
165.02293 24.0 3
187.03664 27.0 4
187.06009 483.0 67
188.05922 50.0 7
201.05823 36.0 5
201.44354 18.0 2
202.05182 28.0 4
205.06535 68.0 9
206.05823 21.0 3
213.06155 21.0 3
223.02872 34.0 5
225.34657 32.0 4
229.04414 25.0 3
229.05553 22.0 3
257.04187 46.0 6
257.05966 24.0 3
261.03711 24.0 3
263.84335 27.0 4
275.0527 18.0 2
285.03241 21.0 3
285.04874 25.0 3
302.01831 23.0 3
302.03629 28.0 4
302.28525 20.0 3
302.37729 26.0 4
303.00775 221.0 31
303.04904 7226.0 999
303.07605 37.0 5
303.10764 17.0 2
304.01135 20.0 3
304.05365 1597.0 221
305.0455 172.0 24
306.04709 33.0 5
306.06436 53.0 7
330.79816 37.0 5
345.04858 18.0 2
345.06339 60.0 8
411.07233 21.0 3
469.79019 25.0 3
490.08963 21.0 3
507.04532 32.0 4
507.11667 1048.0 145
//