MassBank Record: MSBNK-RIKEN-PR306847
ACCESSION: MSBNK-RIKEN-PR306847
RECORD_TITLE: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha; 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$NAME: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C33H40O19
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3
CH$LINK: INCHIKEY
UYVBMGULWGRDQT-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.978883
AC$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$FOCUSED_ION: PRECURSOR_M/Z 739.20910264783
PK$SPLASH: splash10-0540-0090000000-7bcc96834c6880d2037f
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
93.03095 7.0 7
107.01453 8.0 8
115.03851 9.0 9
135.01178 15.0 15
136.01012 11.0 11
136.0475 7.0 7
151.00014 21.0 21
153.01736 7.0 7
163.0047 25.0 25
164.00613 10.0 10
165.0154 7.0 7
165.02554 7.0 7
169.07808 6.0 6
171.04185 10.0 10
174.02946 7.0 7
184.05338 5.0 5
185.05829 18.0 18
185.31656 6.0 6
187.03854 32.0 32
188.69891 6.0 6
188.79941 6.0 6
189.05162 11.0 11
193.01443 5.0 5
195.04703 18.0 18
197.05418 7.0 7
197.06607 8.0 8
199.03687 10.0 10
199.04816 7.0 7
207.00021 8.0 8
211.02933 18.0 18
211.04288 13.0 13
213.04344 10.0 10
213.05698 33.0 33
214.0587 8.0 8
215.03378 13.0 13
216.04106 6.0 6
222.23291 6.0 6
223.04655 10.0 10
224.04674 19.0 19
227.03392 201.0 201
228.03632 34.0 34
228.04953 10.0 10
229.05093 159.0 159
230.05263 24.0 24
239.03365 19.0 19
240.04222 9.0 9
240.05197 8.0 8
241.04547 27.0 27
241.05623 9.0 9
242.04686 9.0 9
252.38313 6.0 6
255.02962 610.0 609
256.03586 156.0 156
256.12393 5.0 5
257.03326 43.0 43
257.04819 118.0 118
258.03903 12.0 12
258.05231 15.0 15
267.02005 13.0 13
267.03079 13.0 13
284.03146 1000.0 999
284.32187 9.0 9
285.03934 824.0 823
285.06714 10.0 10
286.03989 126.0 126
286.07288 6.0 6
287.04742 14.0 14
299.03897 7.0 7
299.05508 7.0 7
299.06598 5.0 5
327.0506 13.0 13
//