MassBank Record: MSBNK-RIKEN-PR306122
ACCESSION: MSBNK-RIKEN-PR306122
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$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY
SOSLMHZOJATCCP-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.714167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.09837034783
PK$SPLASH: splash10-056r-0490000000-2d080e9fe99b3e38df1e
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
63.02462 6.0 6
91.01959 6.0 6
93.03419 15.0 15
107.01285 38.0 38
108.02432 9.0 9
112.98317 8.0 8
117.02836 6.0 6
120.01626 6.0 6
127.04807 8.0 8
131.0488 10.0 10
132.01497 6.0 6
132.02298 36.0 36
132.05376 6.0 6
135.00388 11.0 11
135.01222 22.0 22
136.015 14.0 14
137.02072 15.0 15
139.05273 11.0 11
139.06433 6.0 6
143.04088 11.0 11
143.0502 19.0 19
154.04007 7.0 7
155.04858 21.0 21
157.02379 8.0 8
157.06812 23.0 23
159.03928 13.0 13
159.04758 21.0 21
160.04639 11.0 11
162.02811 6.0 6
163.00143 22.0 22
164.00676 9.0 9
164.01718 7.0 7
167.0443 21.0 21
167.05234 25.0 25
169.02835 9.0 9
171.04745 15.0 15
172.05399 11.0 11
173.02168 7.0 7
173.04666 6.0 6
173.05573 7.0 7
181.0275 7.0 7
182.03093 19.0 19
182.039 26.0 26
183.0437 222.0 222
184.04773 24.0 24
185.02145 88.0 88
185.0544 16.0 16
185.06171 10.0 10
186.02832 21.0 21
187.03732 61.0 61
188.04059 7.0 7
195.04262 14.0 14
196.0466 5.0 5
197.02467 8.0 8
198.02676 7.0 7
201.05411 13.0 13
210.03094 9.0 9
211.03786 133.0 133
212.04359 21.0 21
213.01413 20.0 20
213.05646 5.0 5
214.02133 12.0 12
215.02216 8.0 8
226.02713 8.0 8
227.03476 1000.0 999
228.0377 128.0 128
229.04068 26.0 26
229.05112 32.0 32
239.02831 8.0 8
239.03789 14.0 14
254.01932 10.0 10
255.02946 646.0 645
256.03043 87.0 87
257.04025 14.0 14
283.03589 6.0 6
285.03616 6.0 6
//