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
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  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
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  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
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  595.15259 641.0 138
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  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
//