ACCESSION: MSBNK-RIKEN-PR305534
RECORD_TITLE: Kaempferol-3-O-glucoside-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$NAME: Kaempferol-3-O-glucoside-7-O-rhamnoside
CH$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 3.665517
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$SPLASH: splash10-053r-0090000000-76f2c7fd04a17d539a85
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  109.51299 7.0 7
  143.05002 10.0 10
  151.00131 8.0 8
  151.98778 5.0 5
  154.04492 7.0 7
  155.0529 11.0 11
  159.03943 13.0 13
  163.00238 7.0 7
  165.02393 9.0 9
  168.05893 10.0 10
  169.05536 5.0 5
  169.06429 22.0 22
  170.0356 6.0 6
  173.02533 9.0 9
  173.06026 7.0 7
  183.04637 45.0 45
  185.01657 5.0 5
  187.03734 8.0 8
  187.04593 5.0 5
  189.05772 12.0 12
  201.05937 8.0 8
  211.04085 50.0 50
  213.02417 9.0 9
  213.05614 28.0 28
  213.07216 6.0 6
  214.01865 8.0 8
  215.03442 7.0 7
  227.03113 51.0 51
  227.03847 17.0 17
  228.0401 7.0 7
  229.04765 20.0 20
  239.03389 17.0 17
  244.02866 6.0 6
  255.02963 612.0 611
  256.02686 25.0 25
  256.03912 60.0 60
  257.03702 8.0 8
  257.05347 7.0 7
  258.04263 10.0 10
  267.02057 7.0 7
  267.03497 9.0 9
  268.03671 5.0 5
  283.02359 1000.0 999
  284.02917 155.0 155
  285.0405 357.0 357
  286.04181 71.0 71
//