MassBank Record: MSBNK-RIKEN-PR305643
ACCESSION: MSBNK-RIKEN-PR305643
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: splash10-0udi-0279000000-a51ff31ffb1cb7d53733
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
108.02031 5.0 5
109.03078 8.0 8
121.02737 23.0 23
135.00833 10.0 10
151.00177 209.0 209
152.00389 16.0 16
163.00087 66.0 66
164.00797 10.0 10
165.01622 5.0 5
178.99637 127.0 127
179.99889 7.0 7
193.00641 9.0 9
193.01526 7.0 7
200.04657 7.0 7
201.05563 8.0 8
203.03369 6.0 6
211.03925 24.0 24
226.0249 11.0 11
227.03854 28.0 28
229.04385 16.0 16
229.05453 11.0 11
239.03357 18.0 18
241.01305 7.0 7
243.03081 61.0 61
244.02068 7.0 7
244.03502 11.0 11
245.04628 20.0 20
246.0461 5.0 5
246.05496 7.0 7
254.00951 7.0 7
254.02167 26.0 26
255.02902 293.0 293
256.02789 64.0 64
257.04913 6.0 6
271.02438 524.0 523
272.02972 115.0 115
273.03137 34.0 34
273.04895 8.0 8
274.03278 5.0 5
274.04919 7.0 7
283.01239 8.0 8
283.02551 14.0 14
284.03818 11.0 11
299.01321 8.0 8
299.02466 7.0 7
300.02649 1000.0 999
301.03192 576.0 575
302.03711 87.0 87
302.06284 6.0 6
303.04095 6.0 6
//