MassBank Record: MSBNK-RIKEN-PR306720
ACCESSION: MSBNK-RIKEN-PR306720
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: splash10-0zfr-0930000000-5b774fb2050ddb2d49c1
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
53.15403 77.0 77
63.02061 52.0 52
71.01627 54.0 54
83.01438 57.0 57
107.01332 271.0 271
107.01992 62.0 62
108.0146 144.0 144
109.02854 209.0 209
109.036 54.0 54
119.01269 121.0 121
121.02648 193.0 193
129.03061 67.0 67
130.04372 67.0 67
131.04417 85.0 85
132.05679 90.0 90
133.02629 80.0 80
135.00716 75.0 75
140.08836 46.0 46
147.05106 80.0 80
148.01636 59.0 59
150.02469 54.0 54
151.00082 1000.0 999
152.00272 88.0 88
152.01053 147.0 147
155.04881 59.0 59
157.02354 67.0 67
157.032 80.0 80
159.04402 62.0 62
161.0193 80.0 80
163.00092 219.0 219
166.02768 52.0 52
172.05565 62.0 62
174.02405 52.0 52
175.03349 52.0 52
185.01154 52.0 52
192.00694 75.0 75
195.03424 108.0 108
198.0291 77.0 77
199.03325 98.0 98
199.04971 85.0 85
200.03477 57.0 57
211.03445 49.0 49
227.03699 54.0 54
228.04341 165.0 165
229.04938 46.0 46
241.04056 52.0 52
242.00536 59.0 59
244.0331 93.0 93
245.03154 111.0 111
245.04051 124.0 124
255.02011 52.0 52
255.03119 85.0 85
256.03271 46.0 46
257.02563 72.0 72
266.02527 52.0 52
267.02783 46.0 46
271.02075 98.0 98
271.03244 134.0 134
272.02841 103.0 103
299.00821 57.0 57
302.02789 52.0 52
307.7775 49.0 49
//