MassBank Record: MSBNK-RIKEN-PR302902
ACCESSION: MSBNK-RIKEN-PR302902
RECORD_TITLE: Quercetin-4'-O-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$NAME: Quercetin-4'-O-glucoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.379
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
CH$LINK: INCHIKEY
OIUBYZLTFSLSBY-HMGRVEAOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.507534
AC$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$FOCUSED_ION: PRECURSOR_M/Z 465.1027525
PK$SPLASH: splash10-0ufr-0892000000-fba4f2b637e7acf5b168
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
85.02895 39.0 39
91.05511 47.0 47
93.03603 36.0 36
109.02525 129.0 129
109.0311 86.0 86
109.20061 34.0 34
111.00858 105.0 105
112.01273 47.0 47
112.99191 34.0 34
121.02689 49.0 49
121.03252 98.0 98
128.04756 34.0 34
135.04912 84.0 84
137.02209 426.0 426
138.02046 90.0 90
138.02751 109.0 109
138.06413 39.0 39
144.04642 36.0 36
145.0303 41.0 41
145.05501 39.0 39
145.06767 75.0 75
149.0226 64.0 64
149.02986 38.0 38
153.01212 298.0 298
153.01991 441.0 441
155.04613 77.0 77
159.05238 47.0 47
163.04265 167.0 167
164.05449 66.0 66
164.99084 43.0 43
165.01491 300.0 300
166.68561 43.0 43
173.03333 45.0 45
177.06236 43.0 43
183.04861 126.0 126
186.63997 39.0 39
187.02867 47.0 47
187.04005 71.0 71
188.05138 38.0 38
190.02477 66.0 66
191.06889 53.0 53
192.92595 36.0 36
195.02527 56.0 56
201.05585 477.0 477
202.06435 38.0 38
206.01894 38.0 38
211.03819 73.0 73
212.05609 103.0 103
213.0578 126.0 126
215.02609 58.0 58
219.03606 150.0 150
219.05051 45.0 45
219.06836 38.0 38
220.03133 71.0 71
228.03313 51.0 51
228.04677 86.0 86
229.04675 1000.0 999
229.27007 38.0 38
231.01157 69.0 69
231.0369 53.0 53
231.05519 51.0 51
232.03735 45.0 45
243.04129 98.0 98
246.06271 54.0 54
247.06758 51.0 51
257.02267 49.0 49
257.04211 392.0 392
257.05853 94.0 94
258.04382 83.0 83
272.75476 32.0 32
274.00302 49.0 49
274.04474 131.0 131
274.06067 32.0 32
275.05038 38.0 38
285.01111 39.0 39
285.02194 41.0 41
286.04865 32.0 32
302.83371 41.0 41
303.01144 38.0 38
303.04492 499.0 499
303.06287 69.0 69
304.04599 154.0 154
305.05264 45.0 45
320.03156 32.0 32
//