ACCESSION: MSBNK-RIKEN-PR308782
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: Annotation level-1

CH$NAME: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY UYVBMGULWGRDQT-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.98
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 739.2091

PK$SPLASH: splash10-000i-0080000900-c84029f3d9e103e2c625
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  72.17606 18.0 1
  145.04538 24.0 2
  145.05984 31.0 2
  146.03754 57.0 4
  151.00278 88.0 6
  153.00967 18.0 1
  153.02234 43.0 3
  162.99344 32.0 2
  163.00813 63.0 5
  175.04018 20.0 1
  178.99739 27.0 2
  179.00572 21.0 2
  182.00986 18.0 1
  182.03018 20.0 1
  188.43324 23.0 2
  189.0517 18.0 1
  193.00432 20.0 1
  196.80194 39.0 3
  198.6579 25.0 2
  207.01958 57.0 4
  213.05481 20.0 1
  224.99814 20.0 1
  227.02893 36.0 3
  228.02971 24.0 2
  229.05159 124.0 9
  230.05237 19.0 1
  241.04211 24.0 2
  252.1642 20.0 1
  255.00121 18.0 1
  255.03276 216.0 16
  255.07257 22.0 2
  256.03726 64.0 5
  257.03857 170.0 13
  257.05258 53.0 4
  257.36163 18.0 1
  258.04666 44.0 3
  264.39944 23.0 2
  267.02939 48.0 4
  271.06207 20.0 1
  280.04947 18.0 1
  281.05801 18.0 1
  281.69299 41.0 3
  283.064 35.0 3
  283.38135 25.0 2
  284.03238 2610.0 193
  285.03836 7798.0 575
  285.19992 23.0 2
  285.34506 21.0 2
  286.04254 1002.0 74
  286.05621 153.0 11
  287.04306 266.0 20
  288.047 21.0 2
  288.22446 27.0 2
  289.05063 32.0 2
  297.04013 37.0 3
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  300.0553 20.0 1
  301.70187 25.0 2
  327.04129 44.0 3
  327.0495 92.0 7
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  328.07831 18.0 1
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  372.46387 20.0 1
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  417.88321 27.0 2
  430.24921 23.0 2
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  442.88275 31.0 2
  447.07422 23.0 2
  449.07822 21.0 2
  452.45694 21.0 2
  457.03998 28.0 2
  463.39966 28.0 2
  489.93167 49.0 4
  516.99945 40.0 3
  531.24542 27.0 2
  548.41089 28.0 2
  551.95905 20.0 1
  563.61035 42.0 3
  567.60492 21.0 2
  593.15289 69.0 5
  594.16577 24.0 2
  635.1499 18.0 1
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  685.92358 30.0 2
  730.07251 18.0 1
  737.10706 18.0 1
  739.20917 13537.0 999
  739.27881 67.0 5
//