MassBank Record: MSBNK-RIKEN-PR302099
ACCESSION: MSBNK-RIKEN-PR302099
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: registered in RIKEN PlaSMA
CH$NAME: Quercetin-3-O-glucosyl-6''-acetate
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C23H22O13
CH$EXACT_MASS: 506.416
CH$SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t15-,17-,19+,20-,23+/m1/s1
CH$LINK: INCHIKEY
IGLUNMMNDNWZOA-LNNZMUSMSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.419233
AC$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$FOCUSED_ION: PRECURSOR_M/Z 507.1133172
PK$SPLASH: splash10-0udi-1974000000-9474f2ac12961730fed2
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
57.03728 32.0 32
81.03206 147.0 147
85.02532 61.0 61
93.02961 28.0 28
93.03474 60.0 60
97.02195 45.0 45
97.02805 33.0 33
97.0341 44.0 44
99.04177 45.0 45
105.01858 26.0 26
109.02116 34.0 34
109.03081 62.0 62
110.03204 35.0 35
111.00783 48.0 48
121.0257 162.0 162
121.03519 78.0 78
126.03098 42.0 42
127.03451 53.0 53
129.07097 29.0 29
131.03201 24.0 24
137.02136 230.0 230
137.02837 171.0 171
138.03235 22.0 22
145.02815 49.0 49
145.05824 27.0 27
149.02002 144.0 144
149.03215 55.0 55
153.01627 350.0 350
154.0153 26.0 26
154.02298 21.0 21
155.04781 32.0 32
155.05553 56.0 56
163.03903 83.0 83
164.0452 31.0 31
165.01874 244.0 244
165.97749 34.0 34
166.00473 47.0 47
166.02596 54.0 54
167.02409 26.0 26
172.05148 23.0 23
173.06064 91.0 91
177.01456 21.0 21
183.04924 26.0 26
187.0267 37.0 37
191.0704 35.0 35
192.04939 40.0 40
201.04385 73.0 73
201.05759 67.0 67
203.28009 22.0 22
204.02411 31.0 31
205.04538 21.0 21
205.05688 37.0 37
207.04245 26.0 26
211.0024 29.0 29
219.06265 50.0 50
221.06345 35.0 35
226.40997 21.0 21
228.95186 35.0 35
229.03833 121.0 121
229.04807 386.0 386
229.06078 67.0 67
230.04008 33.0 33
230.05391 40.0 40
230.06308 87.0 87
231.05583 35.0 35
232.03584 32.0 32
247.05397 77.0 77
247.07237 31.0 31
256.98495 29.0 29
257.01733 38.0 38
257.03342 67.0 67
257.04535 197.0 197
257.06433 27.0 27
258.04559 34.0 34
274.03876 59.0 59
274.13867 31.0 31
276.05942 24.0 24
284.97781 22.0 22
285.02347 24.0 24
285.03693 82.0 82
285.05988 28.0 28
302.97607 56.0 56
303.00998 47.0 47
303.02228 21.0 21
303.05301 1000.0 999
303.07938 21.0 21
304.05872 103.0 103
305.06628 37.0 37
305.21252 22.0 22
306.03391 43.0 43
311.05658 28.0 28
384.78726 26.0 26
//