ACCESSION: MSBNK-RIKEN-PR305623
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$SPLASH: splash10-001i-0090700000-326a6f84cd4711dae305
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  72.00544 6.0 6
  101.01708 7.0 7
  125.01694 10.0 10
  126.79575 12.0 12
  151.00256 30.0 30
  152.00591 6.0 6
  156.22568 6.0 6
  169.06398 10.0 10
  175.04105 11.0 11
  181.01344 6.0 6
  199.03221 6.0 6
  225.41405 6.0 6
  228.76912 5.0 5
  229.0363 9.0 9
  239.07268 12.0 12
  241.04842 10.0 10
  255.02214 10.0 10
  255.03957 6.0 6
  255.05569 6.0 6
  256.0307 14.0 14
  257.03677 7.0 7
  269.04959 14.0 14
  272.05914 6.0 6
  282.995 6.0 6
  283.02359 1000.0 999
  283.25238 6.0 6
  283.47061 7.0 7
  283.88855 6.0 6
  284.01495 65.0 65
  284.03018 491.0 491
  285.0387 828.0 827
  286.04254 157.0 157
  286.05756 22.0 22
  287.0329 7.0 7
  287.04785 13.0 13
  287.6377 6.0 6
  288.11053 5.0 5
  289.21164 7.0 7
  295.07086 5.0 5
  309.03909 7.0 7
  313.68207 11.0 11
  315.25443 6.0 6
  326.62549 8.0 8
  327.0386 6.0 6
  327.05411 20.0 20
  327.06778 6.0 6
  328.0444 10.0 10
  355.05893 6.0 6
  357.05243 7.0 7
  357.06903 6.0 6
  367.22235 6.0 6
  379.61099 6.0 6
  413.16449 6.0 6
  430.09055 988.0 987
  430.72708 5.0 5
  430.78973 6.0 6
  431.09311 275.0 275
  432.10376 55.0 55
  433.09543 28.0 28
  445.84225 5.0 5
  447.091 724.0 723
  448.09573 144.0 144
  448.12347 23.0 23
  449.09418 20.0 20
  449.10904 19.0 19
  449.12643 8.0 8
  593.15497 11.0 11
//