ACCESSION: MSBNK-RIKEN-PR306705
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: registered in RIKEN PlaSMA

CH$NAME: Kaempferol-3-O-glucoside-3''-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2C(O)C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.151183
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 593.1511938

PK$SPLASH: splash10-0a6r-0190000000-c7590c1677f0764cb4f0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  93.03065 17.0 17
  107.01443 13.0 13
  121.02504 8.0 8
  135.00725 31.0 31
  136.01326 12.0 12
  143.04489 5.0 5
  145.03085 6.0 6
  150.99916 23.0 23
  152.00691 15.0 15
  156.05154 5.0 5
  157.06764 7.0 7
  159.04279 44.0 44
  162.99759 28.0 28
  163.00584 11.0 11
  165.01559 11.0 11
  167.04694 9.0 9
  171.04083 18.0 18
  171.04913 6.0 6
  182.0477 6.0 6
  183.03951 11.0 11
  184.05122 13.0 13
  185.0601 26.0 26
  185.07109 9.0 9
  187.03979 57.0 57
  189.05818 29.0 29
  190.06326 12.0 12
  195.04303 11.0 11
  196.05237 10.0 10
  197.05832 16.0 16
  198.03326 9.0 9
  199.03087 9.0 9
  199.04265 9.0 9
  200.05443 6.0 6
  201.06218 10.0 10
  202.05453 6.0 6
  211.03505 35.0 35
  212.0452 12.0 12
  213.05104 21.0 21
  215.03918 20.0 20
  216.03641 9.0 9
  227.03282 508.0 507
  228.03801 67.0 67
  229.05032 188.0 188
  230.05489 34.0 34
  231.04726 7.0 7
  239.0325 34.0 34
  239.04428 10.0 10
  240.04623 20.0 20
  241.05 31.0 31
  242.04733 7.0 7
  255.02893 1000.0 999
  256.03378 181.0 181
  257.04315 121.0 121
  257.66986 7.0 7
  258.05057 21.0 21
  259.04218 8.0 8
  267.02783 11.0 11
  284.03311 186.0 186
  285.03131 86.0 86
  285.03915 165.0 165
  286.04422 8.0 8
  286.05576 17.0 17
//