MassBank Record: MSBNK-RIKEN-PR306525
ACCESSION: MSBNK-RIKEN-PR306525
RECORD_TITLE: Quercetin-3-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$NAME: Quercetin-3-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.379
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: INCHIKEY
OVSQVDMCBVZWGM-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.0272
AC$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$FOCUSED_ION: PRECURSOR_M/Z 463.08819964783
PK$SPLASH: splash10-00di-0390000000-c1a1f61eda0bbb5ce1b2
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
63.0251 7.0 7
83.01309 15.0 15
107.00739 10.0 10
107.01334 23.0 23
108.02022 46.0 46
109.0297 16.0 16
112.80923 12.0 12
114.03747 6.0 6
115.06329 7.0 7
119.01413 11.0 11
120.01823 24.0 24
127.04871 10.0 10
133.02489 12.0 12
135.0081 13.0 13
136.01007 25.0 25
140.06531 5.0 5
145.02933 8.0 8
146.03331 11.0 11
147.01016 10.0 10
148.00845 28.0 28
148.01521 43.0 43
149.02039 11.0 11
149.0311 5.0 5
150.02548 11.0 11
151.00072 96.0 96
154.04272 5.0 5
155.0359 5.0 5
155.05113 10.0 10
156.05968 10.0 10
158.03563 44.0 44
159.04401 13.0 13
161.01442 6.0 6
161.02611 7.0 7
162.99748 14.0 14
164.00854 61.0 61
169.03401 9.0 9
171.04021 23.0 23
171.04955 22.0 22
173.02527 22.0 22
173.05234 7.0 7
174.03358 10.0 10
175.02748 9.0 9
175.0416 17.0 17
178.02766 7.0 7
178.99956 6.0 6
181.02626 8.0 8
182.03615 12.0 12
183.04016 21.0 21
183.05017 21.0 21
184.04839 6.0 6
185.01808 6.0 6
186.01872 7.0 7
187.03432 34.0 34
188.04416 19.0 19
191.00101 9.0 9
195.03873 7.0 7
197.02632 31.0 31
198.02335 9.0 9
198.0332 7.0 7
199.03426 79.0 79
199.04138 33.0 33
199.05603 10.0 10
199.3614 6.0 6
200.03513 5.0 5
200.04681 11.0 11
201.01387 54.0 54
201.02921 11.0 11
201.05705 21.0 21
202.02229 20.0 20
202.02959 6.0 6
203.03233 24.0 24
210.03667 14.0 14
211.03857 23.0 23
212.03416 11.0 11
213.01967 19.0 19
214.02107 10.0 10
214.03339 8.0 8
215.03221 58.0 58
215.04034 26.0 26
216.03815 10.0 10
225.00706 7.0 7
226.02469 63.0 63
227.03378 164.0 164
228.02872 12.0 12
228.65858 6.0 6
228.99481 5.0 5
229.01068 29.0 29
229.02434 8.0 8
229.04063 8.0 8
230.13876 6.0 6
240.04167 10.0 10
241.00703 41.0 41
241.017 41.0 41
242.01138 14.0 14
242.02402 42.0 42
243.0276 420.0 420
244.03494 73.0 73
244.23524 7.0 7
245.04869 21.0 21
251.98642 6.0 6
253.01454 6.0 6
255.02959 231.0 231
255.30478 9.0 9
256.03125 29.0 29
256.04068 13.0 13
257.04068 9.0 9
258.64059 9.0 9
259.02039 7.0 7
266.01746 9.0 9
270.0105 5.0 5
270.02588 7.0 7
271.02338 1000.0 999
272.01434 16.0 16
272.03064 109.0 109
273.02264 25.0 25
273.03796 8.0 8
283.01755 6.0 6
299.01379 17.0 17
300.01559 5.0 5
300.03046 21.0 21
302.01053 9.0 9
463.07953 5.0 5
//