MassBank Record: MSBNK-RIKEN-PR302425
ACCESSION: MSBNK-RIKEN-PR302425
RECORD_TITLE: Kaempferol-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$NAME: Kaempferol-3-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.381
CH$SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
CH$LINK: INCHIKEY
SOSLMHZOJATCCP-AEIZVZFYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.943583
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.1129233
PK$SPLASH: splash10-0f79-0950000000-449bfdba8c9e7d104dfa
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
67.01685 40.0 40
68.99688 44.0 44
71.00523 14.0 14
77.03725 9.0 9
79.04854 20.0 20
79.05584 31.0 31
81.03353 26.0 26
85.02348 16.0 16
92.9638 9.0 9
93.0322 64.0 64
95.01947 12.0 12
97.02343 17.0 17
105.03299 49.0 49
105.06412 11.0 11
105.0735 9.0 9
107.03618 12.0 12
107.05074 73.0 73
107.88843 12.0 12
108.04528 10.0 10
108.05096 15.0 15
109.02543 49.0 49
110.03529 17.0 17
111.00401 42.0 42
111.009 70.0 70
117.06732 21.0 21
117.07349 10.0 10
118.06351 14.0 14
120.37659 12.0 12
121.00974 19.0 19
121.02766 371.0 371
121.06602 8.0 8
121.80331 11.0 11
122.0067 22.0 22
122.03298 49.0 49
123.36414 8.0 8
124.01065 13.0 13
125.01869 10.0 10
127.05418 30.0 30
129.06914 11.0 11
130.08037 25.0 25
131.04883 14.0 14
133.02351 29.0 29
133.03123 35.0 35
135.03865 9.0 9
136.01949 26.0 26
136.04222 19.0 19
137.02119 91.0 91
137.02686 117.0 117
138.02745 21.0 21
140.05722 13.0 13
141.0713 10.0 10
144.06346 9.0 9
145.02438 12.0 12
145.06007 15.0 15
145.06696 12.0 12
147.02634 35.0 35
147.04001 83.0 83
147.04681 73.0 73
147.98679 15.0 15
150.27962 8.0 8
152.98532 11.0 11
153.00404 74.0 74
153.01781 826.0 825
153.15712 9.0 9
154.01051 28.0 28
154.01996 20.0 20
155.04086 15.0 15
157.05908 51.0 51
157.06801 171.0 171
158.05272 13.0 13
161.01785 13.0 13
161.05553 35.0 35
161.06519 29.0 29
161.49194 12.0 12
163.039 8.0 8
165.005 40.0 40
165.02025 269.0 269
166.01538 29.0 29
166.0237 58.0 58
167.95601 8.0 8
168.05965 16.0 16
169.05309 22.0 22
169.06358 30.0 30
171.03966 68.0 68
171.05025 63.0 63
173.05666 12.0 12
173.13716 10.0 10
174.46669 11.0 11
175.07037 12.0 12
177.91957 10.0 10
179.02667 14.0 14
180.05199 16.0 16
180.09583 14.0 14
180.69786 8.0 8
184.0405 35.0 35
184.0481 15.0 15
185.03783 10.0 10
185.05072 66.0 66
185.05853 137.0 137
185.07016 44.0 44
186.05188 14.0 14
186.07048 11.0 11
189.05344 26.0 26
191.03264 17.0 17
195.57565 8.0 8
196.05592 9.0 9
197.04854 13.0 13
197.06342 31.0 31
198.07074 15.0 15
200.61699 10.0 10
202.93919 14.0 14
203.05167 10.0 10
204.57358 15.0 15
212.03835 18.0 18
212.04799 14.0 14
213.03246 37.0 37
213.04982 117.0 117
213.06088 148.0 148
214.05667 38.0 38
214.06419 11.0 11
215.07797 27.0 27
216.03235 18.0 18
216.04976 16.0 16
218.01901 14.0 14
218.03741 14.0 14
218.05524 11.0 11
218.06506 14.0 14
219.03214 15.0 15
222.80667 10.0 10
223.03694 12.0 12
224.04465 11.0 11
229.04863 38.0 38
230.05113 24.0 24
231.04871 12.0 12
231.06889 103.0 103
232.06961 30.0 30
232.7197 9.0 9
240.89284 11.0 11
241.0453 170.0 170
241.06609 12.0 12
242.02773 12.0 12
243.07028 28.0 28
244.06952 38.0 38
244.08527 10.0 10
245.0041 15.0 15
246.04271 24.0 24
258.05011 190.0 190
259.03674 15.0 15
259.05963 66.0 66
262.16708 8.0 8
268.04724 9.0 9
270.03818 11.0 11
270.07132 13.0 13
283.05908 13.0 13
284.54495 16.0 16
287.0061 12.0 12
287.05637 1000.0 999
287.2818 8.0 8
288.05316 144.0 144
288.07297 19.0 19
289.05212 14.0 14
289.06561 43.0 43
295.75592 10.0 10
//