ACCESSION: MSBNK-RIKEN-PR303122
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$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$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/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
CH$LINK: INCHIKEY
UYVBMGULWGRDQT-KABOUGNXSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.980733
AC$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$FOCUSED_ION: PRECURSOR_M/Z 741.2236555
PK$SPLASH: splash10-000g-0070430900-9fce6b3adf097d5cef01
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
71.04868 8.0 8
163.06003 32.0 32
165.30476 6.0 6
203.66498 5.0 5
209.75232 8.0 8
257.09183 8.0 8
275.11481 11.0 11
286.98743 8.0 8
287.05591 643.0 642
287.11334 8.0 8
287.80023 6.0 6
288.04776 27.0 27
288.06171 120.0 120
289.06451 16.0 16
293.12473 47.0 47
294.12772 7.0 7
301.87466 8.0 8
309.11929 9.0 9
352.06387 9.0 9
433.08713 12.0 12
433.11771 29.0 29
434.10876 8.0 8
449.06702 15.0 15
449.09464 118.0 118
449.11243 200.0 200
449.13675 19.0 19
450.11288 89.0 89
450.13113 29.0 29
451.12625 5.0 5
485.33484 9.0 9
489.11652 12.0 12
545.08484 7.0 7
579.16748 12.0 12
579.19141 13.0 13
580.17633 10.0 10
581.18207 7.0 7
595.04333 7.0 7
595.16705 267.0 267
596.11737 5.0 5
596.14185 8.0 8
596.17651 59.0 59
597.15698 9.0 9
597.18365 7.0 7
598.16779 11.0 11
741.01422 9.0 9
741.13531 23.0 23
741.2229 1000.0 999
//