MassBank Record: MSBNK-RIKEN-PR309247
ACCESSION: MSBNK-RIKEN-PR309247
RECORD_TITLE: Kaempferol-3-O-glucoside-3''-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: Annotation level-1
CH$NAME: Kaempferol-3-O-glucoside-3''-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: O=C3C(OC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3
CH$LINK: INCHIKEY
YFPYXTNSQOUHPS-UHFFFAOYSA-N
AC$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 +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$CHROMATOGRAPHY: RETENTION_TIME 4.15
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.15119
PK$SPLASH: splash10-000f-0090060000-fbf46f54cf0477f99750
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
72.68591 27.0 3
107.01237 26.0 2
114.42672 33.0 3
125.02566 26.0 2
135.00893 52.0 5
145.04361 43.0 4
146.03821 20.0 2
147.04395 20.0 2
147.56714 20.0 2
151.00447 145.0 14
159.04247 40.0 4
164.01451 19.0 2
165.0175 27.0 3
169.0687 41.0 4
172.72025 18.0 2
175.03841 22.0 2
178.99406 60.0 6
180.0054 21.0 2
185.0603 65.0 6
187.03644 24.0 2
188.66809 23.0 2
190.91685 21.0 2
192.00169 23.0 2
193.34715 19.0 2
195.03709 20.0 2
196.05589 29.0 3
197.0631 36.0 3
198.06345 31.0 3
207.36699 18.0 2
211.03882 89.0 8
214.02086 34.0 3
214.0343 23.0 2
217.0451 19.0 2
223.03966 30.0 3
227.03613 343.0 32
228.03722 26.0 2
228.0546 22.0 2
229.04984 248.0 23
230.05276 100.0 9
239.0359 114.0 11
240.04585 48.0 5
240.99887 20.0 2
241.04723 33.0 3
242.03606 20.0 2
242.05536 19.0 2
247.8934 25.0 2
255.02414 398.0 38
255.03522 348.0 33
255.06244 20.0 2
255.25684 20.0 2
256.03345 412.0 39
256.05124 22.0 2
257.03928 211.0 20
257.05289 104.0 10
267.01834 20.0 2
267.02811 19.0 2
268.02631 23.0 2
270.05197 23.0 2
271.0596 20.0 2
272.05664 27.0 3
278.5058 32.0 3
282.31015 20.0 2
284.02957 3474.0 328
285.03809 7909.0 747
286.04034 1239.0 117
287.0358 177.0 17
287.05206 26.0 2
288.0257 20.0 2
288.04144 29.0 3
307.28995 26.0 2
309.81198 29.0 3
317.60242 23.0 2
327.04471 40.0 4
327.0578 19.0 2
328.04214 26.0 2
328.05859 21.0 2
339.03943 36.0 3
357.06198 56.0 5
366.061 21.0 2
375.099 32.0 3
381.24988 33.0 3
399.07672 29.0 3
406.39426 30.0 3
423.99884 21.0 2
439.31552 30.0 3
447.09705 33.0 3
452.71613 30.0 3
461.12897 26.0 2
485.94327 21.0 2
508.16327 22.0 2
539.06531 18.0 2
565.13123 33.0 3
591.45306 20.0 2
591.80621 18.0 2
592.24994 23.0 2
592.62622 20.0 2
592.6991 20.0 2
593.14941 10573.0 999
593.20874 25.0 2
//