ACCESSION: MSBNK-RIKEN-PR305604
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: registered in RIKEN PlaSMA

CH$NAME: Kaempferol-3-O-robinoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
CH$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 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 3.57605
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 739.20910264783

PK$SPLASH: splash10-001i-0090000000-17a75cee74a4d66f715b
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  107.01322 7.0 7
  151.00079 31.0 31
  163.00507 6.0 6
  170.06828 6.0 6
  173.06541 8.0 8
  175.03529 9.0 9
  178.99379 14.0 14
  197.05817 5.0 5
  206.03551 7.0 7
  213.05157 13.0 13
  216.03983 5.0 5
  217.04585 8.0 8
  227.03407 29.0 29
  227.0439 19.0 19
  228.03558 8.0 8
  229.05324 14.0 14
  231.10487 9.0 9
  240.03658 6.0 6
  255.02777 288.0 288
  255.0573 8.0 8
  256.02829 22.0 22
  256.03857 31.0 31
  257.04129 35.0 35
  257.07889 5.0 5
  258.05341 10.0 10
  267.0177 6.0 6
  283.0242 954.0 953
  284.03119 1000.0 999
  284.06519 5.0 5
  285.03894 667.0 666
  286.04123 150.0 150
  287.04214 15.0 15
  291.38046 5.0 5
  299.04727 5.0 5
  299.06107 16.0 16
  327.05072 20.0 20
  430.06891 11.0 11
  430.08829 53.0 53
  431.08612 11.0 11
  431.09857 17.0 17
  447.09299 10.0 10
  593.15814 7.0 7
//