MassBank Record: MSBNK-RIKEN-PR305666
ACCESSION: MSBNK-RIKEN-PR305666
RECORD_TITLE: Quercetin-3-O-rhamnoside; 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$NAME: Quercetin-3-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3
CH$LINK: INCHIKEY
OXGUCUVFOIWWQJ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.3614
AC$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$FOCUSED_ION: PRECURSOR_M/Z 447.09328504783
PK$SPLASH: splash10-00di-0590000000-a8e96db112022fdfa3a2
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
83.01425 17.0 17
91.01719 5.0 5
94.00442 6.0 6
95.01406 10.0 10
96.01698 6.0 6
107.01431 100.0 100
108.02233 71.0 71
109.02042 9.0 9
109.02665 39.0 39
110.03246 12.0 12
119.01256 33.0 33
120.01269 14.0 14
120.02695 12.0 12
120.0502 10.0 10
121.02157 19.0 19
121.02844 95.0 95
122.0247 5.0 5
124.01582 26.0 26
125.01789 7.0 7
125.04662 8.0 8
127.05171 22.0 22
129.03452 5.0 5
129.0773 6.0 6
130.04539 10.0 10
131.05513 7.0 7
133.02737 6.0 6
133.9989 8.0 8
135.00383 18.0 18
135.04793 9.0 9
135.96127 6.0 6
136.0123 25.0 25
137.02191 5.0 5
142.04486 9.0 9
143.04765 46.0 46
144.04782 6.0 6
145.02826 23.0 23
146.03505 6.0 6
147.00787 12.0 12
147.0407 8.0 8
148.01428 89.0 89
149.01688 7.0 7
149.02406 22.0 22
149.99939 5.0 5
150.02379 7.0 7
151.00191 132.0 132
152.00809 20.0 20
153.0318 9.0 9
154.04878 5.0 5
155.04419 21.0 21
156.04672 17.0 17
158.03255 12.0 12
159.0417 28.0 28
161.01489 8.0 8
163.00313 73.0 73
163.03935 7.0 7
164.00844 6.0 6
164.01718 16.0 16
165.02287 9.0 9
167.05247 16.0 16
169.02496 6.0 6
170.02905 16.0 16
171.03773 40.0 40
171.04483 28.0 28
172.01575 7.0 7
172.04538 12.0 12
173.02034 8.0 8
173.02762 11.0 11
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174.02911 10.0 10
175.0359 49.0 49
176.03821 6.0 6
178.99393 12.0 12
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182.03348 35.0 35
183.03693 28.0 28
183.04706 55.0 55
183.84766 8.0 8
184.05074 7.0 7
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186.99921 18.0 18
187.03807 78.0 78
188.06944 8.0 8
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195.0424 5.0 5
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199.03752 190.0 190
199.06136 7.0 7
200.03117 7.0 7
200.45468 8.0 8
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201.01778 21.0 21
201.04799 5.0 5
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203.02774 29.0 29
203.03734 30.0 30
204.03108 5.0 5
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210.02666 22.0 22
210.04895 11.0 11
211.03314 32.0 32
211.05151 17.0 17
212.02765 8.0 8
212.04358 55.0 55
213.01604 34.0 34
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215.69279 6.0 6
215.98413 5.0 5
216.00652 5.0 5
225.01036 6.0 6
226.02913 42.0 42
227.03297 133.0 133
228.03761 37.0 37
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229.00861 22.0 22
229.01733 25.0 25
229.03448 10.0 10
229.05762 8.0 8
230.01201 7.0 7
235.70401 8.0 8
241.01173 17.0 17
242.00026 7.0 7
242.01884 56.0 56
243.006 7.0 7
243.02786 393.0 393
244.0303 49.0 49
244.04778 15.0 15
245.0238 19.0 19
245.04268 14.0 14
246.05424 17.0 17
246.06381 11.0 11
247.05663 8.0 8
253.01097 6.0 6
253.09781 8.0 8
254.00885 6.0 6
255.02838 309.0 309
256.01331 7.0 7
256.03119 86.0 86
257.02359 7.0 7
257.03525 9.0 9
261.82797 8.0 8
269.01028 8.0 8
270.00668 5.0 5
270.66003 5.0 5
271.02362 1000.0 999
272.02106 83.0 83
272.03619 26.0 26
273.02621 9.0 9
273.03937 10.0 10
283.75217 7.0 7
284.02866 6.0 6
299.01471 36.0 36
300.02814 9.0 9
301.01395 6.0 6
301.0239 7.0 7
328.98386 10.0 10
357.55566 7.0 7
387.76981 11.0 11
//