MassBank Record: MSBNK-RIKEN-PR306466
ACCESSION: MSBNK-RIKEN-PR306466
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: registered in RIKEN PlaSMA
CH$NAME: Quercetin-3-O-galactoside
CH$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$CHROMATOGRAPHY: RETENTION_TIME 3.986217
AC$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-0390000000-67ad93f1ba9205e232eb
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
83.01128 7.0 7
91.01254 5.0 5
93.03359 7.0 7
105.22321 11.0 11
107.0125 38.0 38
108.01061 5.0 5
108.01761 25.0 25
108.02679 8.0 8
109.02827 54.0 54
110.02979 5.0 5
114.60959 6.0 6
115.05949 10.0 10
116.05396 5.0 5
117.03646 6.0 6
119.0094 12.0 12
120.01406 5.0 5
121.02744 17.0 17
121.03303 8.0 8
121.05956 10.0 10
122.03125 6.0 6
129.06464 5.0 5
131.05206 13.0 13
133.01762 9.0 9
134.00026 9.0 9
135.00946 14.0 14
136.01222 13.0 13
137.01917 7.0 7
138.6362 7.0 7
143.04655 13.0 13
145.02286 5.0 5
145.03271 5.0 5
146.03362 14.0 14
148.01511 80.0 80
149.01408 6.0 6
149.02365 36.0 36
150.02351 5.0 5
151.00237 74.0 74
152.01077 11.0 11
154.04031 6.0 6
155.04713 5.0 5
158.99265 6.0 6
159.03651 8.0 8
159.04642 20.0 20
160.05386 8.0 8
161.02094 6.0 6
161.06345 12.0 12
163.00354 38.0 38
164.01114 15.0 15
165.00961 6.0 6
165.02217 5.0 5
167.04724 18.0 18
169.02203 5.0 5
169.03191 11.0 11
170.0222 10.0 10
171.04185 33.0 33
171.97423 5.0 5
173.02368 8.0 8
174.06172 8.0 8
175.03302 6.0 6
175.04323 13.0 13
177.01701 7.0 7
178.9955 10.0 10
181.0249 5.0 5
182.03285 15.0 15
182.04263 6.0 6
183.04463 48.0 48
183.05635 10.0 10
184.23192 5.0 5
185.01628 12.0 12
185.5257 5.0 5
186.01978 10.0 10
186.02579 13.0 13
187.04007 38.0 38
188.03925 6.0 6
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198.02805 31.0 31
199.03159 45.0 45
199.04021 109.0 109
200.00261 12.0 12
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201.00746 12.0 12
201.01514 34.0 34
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202.02747 8.0 8
202.05275 6.0 6
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206.85316 6.0 6
209.02843 9.0 9
210.03036 23.0 23
211.03616 40.0 40
211.04626 20.0 20
213.01416 19.0 19
213.02296 14.0 14
213.03979 7.0 7
215.02502 18.0 18
215.03471 63.0 63
216.01189 8.0 8
216.02776 6.0 6
216.03465 8.0 8
216.04277 5.0 5
218.03036 8.0 8
225.0092 8.0 8
225.02168 6.0 6
226.02005 25.0 25
226.02919 15.0 15
227.03217 194.0 194
227.05151 12.0 12
228.03714 34.0 34
228.48726 5.0 5
229.0116 37.0 37
229.02757 18.0 18
229.60611 6.0 6
241.00259 20.0 20
241.01196 26.0 26
241.03198 7.0 7
242.0175 128.0 128
243.02765 436.0 436
244.02409 17.0 17
244.03741 46.0 46
245.02466 7.0 7
245.03979 10.0 10
246.05849 5.0 5
253.00983 6.0 6
253.02008 6.0 6
254.02312 22.0 22
255.02881 370.0 370
256.03149 102.0 102
257.01727 8.0 8
271.02435 1000.0 999
272.02686 138.0 138
272.04916 6.0 6
273.01761 5.0 5
273.03287 33.0 33
282.01874 9.0 9
284.0336 12.0 12
299.02197 14.0 14
300.00781 6.0 6
300.02148 27.0 27
301.03165 6.0 6
//