MassBank Record: MSBNK-RIKEN-PR302444
ACCESSION: MSBNK-RIKEN-PR302444
RECORD_TITLE: Kaempferol-3-O-rhamnoside-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: registered in RIKEN PlaSMA
CH$NAME: Kaempferitrin
CH$NAME: 3-Rha-7-Rha Kaempferol
CH$NAME: Kaempferol-3-O-rhamnoside-7-O-rhamnoside
CH$NAME: 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside
CH$NAME: 3,7-Bis[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Lespedin
CH$NAME: Lespenephryl
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.16356
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
CH$LINK: CAS
482-38-2
CH$LINK: CHEMSPIDER
4588900
CH$LINK: COMPTOX
DTXSID90197458
CH$LINK: INCHIKEY
PUPKKEQDLNREIM-QNSQPKOQSA-N
CH$LINK: KNAPSACK
C00005189
CH$LINK: PUBCHEM
CID:5486199
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 579.1708321
PK$SPLASH: splash10-000i-0090000000-8ff0facb71c20472c408
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
71.04826 7.0 7
71.05164 15.0 15
85.02467 36.0 36
85.02993 55.0 55
87.02658 9.0 9
129.04605 25.0 25
129.05421 27.0 27
287.02216 18.0 18
287.0567 1000.0 999
288.05634 184.0 184
289.05112 14.0 14
289.06766 6.0 6
289.39288 6.0 6
290.03937 6.0 6
294.93842 5.0 5
321.655 6.0 6
329.06879 10.0 10
433.09488 6.0 6
434.09662 10.0 10
435.11102 5.0 5
//