MassBank Record: MSBNK-RIKEN-PR309229
ACCESSION: MSBNK-RIKEN-PR309229
RECORD_TITLE: Quercetin-3-O-galactoside; 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: Annotation level-1
CH$NAME: Quercetin-3-O-galactoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.379
CH$SMILES: O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4
CH$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 3.99
AC$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$FOCUSED_ION: PRECURSOR_M/Z 463.0882
PK$SPLASH: splash10-0udi-0159400000-65addeab705f9003dc52
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
94.46692 18.0 3
108.02238 52.0 10
109.02721 48.0 9
121.02696 23.0 4
123.03834 44.0 8
137.67984 20.0 4
139.38185 20.0 4
143.0457 23.0 4
147.03925 21.0 4
148.01421 72.0 13
149.99863 26.0 5
151.00237 673.0 124
152.0183 30.0 6
153.00061 18.0 3
153.01581 18.0 3
159.04808 19.0 3
161.9948 20.0 4
162.9968 43.0 8
163.00697 51.0 9
164.00768 50.0 9
169.01598 20.0 4
170.03197 29.0 5
171.04849 21.0 4
175.02817 33.0 6
178.99835 189.0 35
183.04213 18.0 3
187.04263 26.0 5
200.04665 21.0 4
201.01608 18.0 3
211.04921 30.0 6
216.03871 71.0 13
216.05022 27.0 5
219.03062 18.0 3
226.02585 50.0 9
227.04074 73.0 13
227.05031 18.0 3
228.03935 58.0 11
229.01062 21.0 4
229.03886 31.0 6
231.03152 21.0 4
231.04425 25.0 5
239.045 23.0 4
241.01436 40.0 7
242.02165 63.0 12
243.03032 313.0 57
244.03601 63.0 12
244.20248 21.0 4
245.04559 98.0 18
249.09439 28.0 5
252.04926 19.0 3
254.0184 150.0 28
255.02821 843.0 155
255.92113 23.0 4
256.02939 179.0 33
257.03268 18.0 3
266.01697 30.0 6
269.004 25.0 5
270.01202 61.0 11
270.02527 45.0 8
271.02567 2305.0 423
272.02673 446.0 82
272.11069 39.0 7
273.01923 18.0 3
273.03372 82.0 15
285.03241 31.0 6
297.04364 26.0 5
298.0105 20.0 4
299.00497 166.0 30
299.02499 178.0 33
300.02798 5440.0 999
301.0332 3785.0 695
301.05969 38.0 7
302.03479 681.0 125
303.03448 24.0 4
303.0484 92.0 17
303.07581 24.0 4
303.5741 29.0 5
304.0517 22.0 4
306.56378 20.0 4
319.05301 20.0 4
319.78354 18.0 3
343.04523 48.0 9
344.04456 25.0 5
445.06235 25.0 5
461.05829 38.0 7
461.08008 168.0 31
462.07144 135.0 25
462.08682 58.0 11
462.1058 33.0 6
463.08737 4954.0 910
463.13455 22.0 4
//