MassBank Record: MSBNK-RIKEN-PR306708
ACCESSION: MSBNK-RIKEN-PR306708
RECORD_TITLE: Quercetin-3-O-glucuronide; 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$NAME: Quercetin-3-O-glucuronide
CH$COMPOUND_CLASS: Flavonoid-3-O-glucuronides
CH$FORMULA: C21H18O13
CH$EXACT_MASS: 478.362
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O
CH$IUPAC: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
CH$LINK: INCHIKEY
DUBCCGAQYVUYEU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.013533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 477.06746414783
PK$SPLASH: splash10-0udi-0339200000-e0a74a279b556a5a6f04
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
71.00959 7.0 7
83.00919 12.0 12
85.02863 9.0 9
88.99902 13.0 13
95.0127 9.0 9
95.99729 7.0 7
107.01323 17.0 17
121.02436 29.0 29
127.21919 8.0 8
136.0154 9.0 9
145.06773 8.0 8
147.02628 9.0 9
150.02469 7.0 7
151.00266 228.0 228
152.00781 7.0 7
152.48575 8.0 8
157.03407 9.0 9
159.03362 9.0 9
163.00226 18.0 18
171.03838 11.0 11
171.78632 8.0 8
174.03403 13.0 13
178.99823 68.0 68
180.00204 10.0 10
195.88481 9.0 9
200.03537 7.0 7
211.03712 7.0 7
212.93291 12.0 12
227.04274 9.0 9
229.05527 10.0 10
231.02837 11.0 11
233.04514 8.0 8
239.03111 8.0 8
244.03712 9.0 9
245.04561 32.0 32
255.0231 8.0 8
255.04155 10.0 10
256.02478 7.0 7
256.0444 24.0 24
257.0416 11.0 11
266.01971 17.0 17
271.02634 96.0 96
272.02713 42.0 42
273.03293 35.0 35
273.05045 15.0 15
282.02084 7.0 7
283.01846 7.0 7
283.02966 11.0 11
299.01492 57.0 57
299.02472 61.0 61
299.0397 10.0 10
300.02075 110.0 110
301.03284 1000.0 999
301.24411 7.0 7
302.03696 161.0 161
303.03928 58.0 58
323.07178 16.0 16
477.06299 306.0 306
477.07812 124.0 124
//