MassBank Record: MSBNK-RIKEN-PR306486
ACCESSION: MSBNK-RIKEN-PR306486
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-0390000000-154134c323aedb32537e
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
63.02007 5.0 5
83.01281 7.0 7
91.01727 12.0 12
93.03091 8.0 8
94.03771 11.0 11
95.015 6.0 6
101.04216 6.0 6
106.00408 7.0 7
106.49152 5.0 5
107.01094 85.0 85
108.01845 94.0 94
108.99312 8.0 8
109.0229 5.0 5
119.01188 15.0 15
120.01367 6.0 6
121.01954 11.0 11
121.02727 16.0 16
121.03474 5.0 5
123.00578 12.0 12
124.01044 14.0 14
133.02087 7.0 7
135.00294 23.0 23
135.00998 7.0 7
136.01714 7.0 7
136.30688 5.0 5
137.01344 7.0 7
137.03017 6.0 6
142.90979 10.0 10
143.04266 13.0 13
145.02852 18.0 18
147.00534 14.0 14
148.00681 16.0 16
148.01712 62.0 62
150.01927 7.0 7
151.00296 31.0 31
151.02122 6.0 6
152.00784 19.0 19
153.03856 10.0 10
154.0421 8.0 8
155.04353 22.0 22
155.05611 7.0 7
157.0224 5.0 5
159.04359 5.0 5
159.0537 9.0 9
161.05992 12.0 12
162.03641 7.0 7
163.00397 19.0 19
164.00514 9.0 9
169.03104 7.0 7
170.03539 5.0 5
171.03842 6.0 6
171.0477 16.0 16
171.05446 13.0 13
172.05054 26.0 26
173.02373 13.0 13
174.02774 6.0 6
174.03555 14.0 14
175.04022 13.0 13
178.9993 11.0 11
182.02934 6.0 6
182.04018 7.0 7
183.02853 5.0 5
183.04364 28.0 28
184.04951 5.0 5
185.02209 22.0 22
186.02927 8.0 8
187.03732 53.0 53
188.04613 10.0 10
189.05428 8.0 8
192.00603 7.0 7
197.02112 13.0 13
198.0248 12.0 12
198.03145 26.0 26
198.06442 7.0 7
199.03691 139.0 139
199.05754 7.0 7
200.0443 6.0 6
201.00662 9.0 9
201.01964 38.0 38
201.05157 12.0 12
201.61438 6.0 6
202.01767 6.0 6
202.02899 12.0 12
203.02495 8.0 8
203.03391 22.0 22
203.04234 17.0 17
211.03667 42.0 42
212.03896 5.0 5
213.01425 7.0 7
214.04276 6.0 6
215.03189 35.0 35
216.02724 12.0 12
218.01942 8.0 8
225.01584 12.0 12
225.99968 7.0 7
226.02556 29.0 29
227.0359 197.0 197
228.03009 11.0 11
228.04414 15.0 15
229.00032 7.0 7
229.01797 5.0 5
229.04655 8.0 8
230.01399 7.0 7
239.02725 7.0 7
239.03685 5.0 5
239.0497 9.0 9
241.0105 60.0 60
242.01094 12.0 12
242.0204 40.0 40
243.02792 315.0 315
244.0139 6.0 6
244.03616 35.0 35
245.02689 7.0 7
254.01747 21.0 21
254.03062 10.0 10
255.0296 301.0 301
256.03067 56.0 56
257.04013 18.0 18
258.01578 7.0 7
271.02496 1000.0 999
271.75961 5.0 5
272.00943 6.0 6
272.02835 102.0 102
272.0477 18.0 18
273.02454 16.0 16
292.82837 7.0 7
299.01169 5.0 5
299.02399 26.0 26
300.00272 7.0 7
300.02213 11.0 11
300.05402 6.0 6
301.03043 5.0 5
//