MassBank Record: MSBNK-RIKEN-PR306506
ACCESSION: MSBNK-RIKEN-PR306506
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-0390000000-0d342bd5698c2190f069
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
65.00397 25.0 25
83.00962 5.0 5
91.01865 7.0 7
101.03674 6.0 6
107.01121 61.0 61
107.01949 5.0 5
108.01834 70.0 70
108.99536 11.0 11
109.02735 20.0 20
110.02565 9.0 9
119.00954 26.0 26
120.01266 6.0 6
120.02078 32.0 32
121.02525 28.0 28
122.0287 10.0 10
124.01331 14.0 14
127.05377 8.0 8
130.03293 6.0 6
131.04419 7.0 7
131.05 14.0 14
133.02921 7.0 7
135.00017 13.0 13
135.00746 20.0 20
135.03926 9.0 9
137.01143 7.0 7
138.04765 6.0 6
143.04826 37.0 37
143.05965 6.0 6
145.024 8.0 8
145.03146 7.0 7
146.03474 20.0 20
146.03973 6.0 6
147.00388 19.0 19
148.01567 84.0 84
149.01788 21.0 21
149.02296 7.0 7
151.00211 111.0 111
153.01234 15.0 15
154.0426 6.0 6
155.04204 8.0 8
155.04858 7.0 7
155.05682 5.0 5
156.2471 6.0 6
157.02844 32.0 32
157.06718 6.0 6
158.03905 6.0 6
159.04152 21.0 21
161.01967 6.0 6
162.02507 5.0 5
162.99709 18.0 18
163.00671 20.0 20
164.00839 34.0 34
167.0443 12.0 12
171.03453 13.0 13
171.04396 34.0 34
171.05145 24.0 24
172.03969 5.0 5
173.01801 14.0 14
173.05353 6.0 6
174.03525 27.0 27
175.02734 9.0 9
175.04039 12.0 12
176.04041 6.0 6
178.99582 13.0 13
180.00285 7.0 7
182.03085 7.0 7
182.04579 16.0 16
183.04208 28.0 28
183.0493 10.0 10
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186.02864 7.0 7
187.03296 21.0 21
187.04465 27.0 27
188.03479 6.0 6
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196.70221 7.0 7
197.02281 17.0 17
198.02878 41.0 41
199.04045 94.0 94
199.05057 31.0 31
200.01115 12.0 12
200.03575 6.0 6
200.04704 15.0 15
201.013 23.0 23
201.0228 37.0 37
201.05673 6.0 6
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204.02873 8.0 8
204.04076 14.0 14
208.04849 7.0 7
210.01758 6.0 6
211.0434 83.0 83
211.10861 6.0 6
211.26781 5.0 5
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212.03822 5.0 5
213.01128 25.0 25
213.02292 12.0 12
214.02599 23.0 23
214.03702 9.0 9
215.03206 87.0 87
216.04059 17.0 17
217.00856 11.0 11
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225.01901 6.0 6
226.02084 60.0 60
227.03191 181.0 181
227.16336 10.0 10
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228.03177 10.0 10
228.04436 32.0 32
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229.01498 25.0 25
229.03281 5.0 5
237.01758 6.0 6
239.03038 17.0 17
241.00076 22.0 22
241.01469 72.0 72
242.01335 23.0 23
242.0307 27.0 27
242.77142 5.0 5
243.02852 478.0 478
243.34074 6.0 6
244.03592 67.0 67
245.02951 7.0 7
245.04903 14.0 14
246.03668 7.0 7
246.05537 17.0 17
251.03386 11.0 11
253.00804 6.0 6
254.02043 30.0 30
255.02919 331.0 331
256.03305 75.0 75
257.02618 6.0 6
258.05042 6.0 6
265.83374 6.0 6
269.00262 8.0 8
270.022 11.0 11
270.94534 8.0 8
271.02341 1000.0 999
271.04636 14.0 14
272.02579 207.0 207
273.02762 33.0 33
299.01266 13.0 13
300.02438 6.0 6
355.79407 5.0 5
//