ACCESSION: MSBNK-RIKEN-PR305599
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$SPLASH: splash10-001i-0090800000-fe70b2e421497087b2ea
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  107.01077 5.0 5
  144.29106 11.0 11
  150.99995 35.0 35
  152.00206 12.0 12
  153.0134 9.0 9
  174.0295 6.0 6
  178.99509 12.0 12
  181.05959 8.0 8
  181.79926 5.0 5
  192.20064 9.0 9
  213.05618 7.0 7
  239.07233 5.0 5
  244.8358 10.0 10
  255.01276 15.0 15
  255.02557 22.0 22
  256.05103 7.0 7
  257.05258 7.0 7
  270.05569 6.0 6
  270.08142 7.0 7
  281.29483 7.0 7
  283.02399 1000.0 999
  283.05045 10.0 10
  284.02844 394.0 394
  285.0376 831.0 830
  286.021 6.0 6
  286.03448 34.0 34
  286.04587 54.0 54
  286.33286 7.0 7
  287.0347 7.0 7
  287.04404 24.0 24
  299.05508 9.0 9
  300.04822 7.0 7
  300.05899 10.0 10
  303.45856 8.0 8
  308.51218 6.0 6
  309.11624 5.0 5
  327.04721 27.0 27
  327.08798 7.0 7
  329.06348 5.0 5
  335.0553 9.0 9
  353.06564 6.0 6
  353.09109 8.0 8
  359.06259 7.0 7
  361.16098 5.0 5
  366.38306 5.0 5
  395.63034 7.0 7
  419.11118 8.0 8
  429.90216 5.0 5
  430.08981 921.0 920
  431.09436 350.0 350
  432.01144 6.0 6
  432.1041 78.0 78
  447.09216 669.0 668
  447.17844 5.0 5
  448.08765 130.0 130
  448.10519 46.0 46
  448.12811 6.0 6
  448.67468 5.0 5
  449.08136 7.0 7
  449.10925 33.0 33
  450.0816 6.0 6
  514.14313 6.0 6
  593.15198 97.0 97
//