MassBank Record: MSBNK-RIKEN-PR310470
ACCESSION: MSBNK-RIKEN-PR310470
RECORD_TITLE: Kaempferol-3-O-robinoside-7-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: Annotation level-1
CH$NAME: Kaempferol-3-O-robinoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C33H40O19
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(OC5OC(C)C(O)C(O)C5O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
CH$LINK: INCHIKEY
PEFASEPMJYRQBW-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.55
AC$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$FOCUSED_ION: PRECURSOR_M/Z 741.22366
PK$SPLASH: splash10-0019-0090830200-e68ab99a4a9ad7fd56e8
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
71.05469 25.0 5
99.0414 68.0 15
106.64626 30.0 6
111.04383 24.0 5
127.03457 55.0 12
127.0499 30.0 6
128.03595 20.0 4
129.04662 133.0 29
129.05789 53.0 11
130.05937 34.0 7
147.05638 24.0 5
147.07239 58.0 13
163.0773 24.0 5
165.0858 30.0 6
182.90279 26.0 6
197.01262 17.0 4
199.0587 28.0 6
228.08264 17.0 4
266.07941 44.0 10
270.62277 24.0 5
273.10355 23.0 5
286.98166 19.0 4
287.01617 17.0 4
287.0528 4626.0 999
287.98795 26.0 6
288.03333 96.0 21
288.06122 762.0 165
288.94714 20.0 4
289.03723 20.0 4
289.04428 35.0 8
289.05954 122.0 26
290.02591 20.0 4
295.21359 24.0 5
300.83719 17.0 4
312.06479 24.0 5
329.05908 44.0 10
353.06412 21.0 5
356.14484 26.0 6
357.15594 20.0 4
367.01309 33.0 7
368.8389 17.0 4
412.21542 43.0 9
415.10312 24.0 5
433.03683 18.0 4
433.09976 1622.0 350
433.11615 1409.0 304
433.13046 964.0 208
433.3775 21.0 5
433.60239 17.0 4
434.09726 189.0 41
434.11789 945.0 204
434.1438 208.0 45
435.11194 60.0 13
435.13483 42.0 9
436.10669 22.0 5
436.12845 57.0 12
445.07056 17.0 4
449.09406 34.0 7
449.12689 20.0 4
453.41034 21.0 5
579.15399 60.0 13
579.18909 51.0 11
580.17438 24.0 5
581.34015 25.0 5
583.61823 27.0 6
595.15259 641.0 138
595.1795 731.0 158
596.09265 25.0 5
596.15332 334.0 72
596.20398 182.0 39
596.85382 22.0 5
597.15173 129.0 28
597.17645 86.0 19
645.16309 17.0 4
741.15637 49.0 11
741.20056 770.0 166
741.2439 957.0 207
//