ACCESSION: MSBNK-RIKEN-PR305581
RECORD_TITLE: Kaempferol-3-O-galactoside-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$NAME: Kaempferol-3-O-galactoside-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY JYXSWDCPHRTYGU-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 3.5989
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 593.15119384783

PK$SPLASH: splash10-053r-0090000000-0d0e43148f1066a09955
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  107.01125 20.0 20
  109.02681 6.0 6
  117.03019 6.0 6
  120.5264 5.0 5
  143.05434 7.0 7
  144.04608 7.0 7
  146.06834 9.0 9
  151.00227 29.0 29
  159.05286 5.0 5
  163.00079 6.0 6
  164.00914 10.0 10
  165.02592 6.0 6
  167.04787 24.0 24
  169.06604 28.0 28
  169.07378 9.0 9
  171.04686 15.0 15
  179.05289 7.0 7
  183.03496 9.0 9
  183.04489 18.0 18
  183.05664 11.0 11
  184.04871 18.0 18
  187.03542 6.0 6
  189.05484 11.0 11
  197.05576 9.0 9
  199.03873 24.0 24
  201.04648 6.0 6
  209.00357 6.0 6
  211.02188 6.0 6
  211.03911 20.0 20
  212.0535 6.0 6
  213.04793 17.0 17
  213.05615 29.0 29
  214.02049 11.0 11
  214.02826 14.0 14
  215.03568 23.0 23
  216.0399 13.0 13
  217.05136 8.0 8
  227.03494 118.0 118
  227.05084 6.0 6
  228.03404 16.0 16
  229.04796 11.0 11
  229.06032 5.0 5
  236.07722 6.0 6
  240.03923 5.0 5
  241.05055 7.0 7
  243.03987 10.0 10
  254.16003 7.0 7
  255.0033 5.0 5
  255.02985 776.0 775
  255.06004 7.0 7
  256.03143 127.0 127
  256.04074 41.0 41
  257.02475 8.0 8
  257.04004 19.0 19
  257.05673 7.0 7
  258.03036 11.0 11
  258.04953 7.0 7
  258.06079 10.0 10
  264.57455 8.0 8
  272.25681 6.0 6
  282.96124 6.0 6
  283.0231 1000.0 999
  284.02884 234.0 234
  284.03766 72.0 72
  285.04047 434.0 434
  285.06284 12.0 12
  286.04425 75.0 75
  287.04788 8.0 8
  298.04266 6.0 6
  328.20074 6.0 6
//