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MassBank Record: PR305558

Kaempferol-3-O-glucoside-7-O-rhamnoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR305558
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-SA NC
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$SPLASH: splash10-053r-0090000000-83f409e3ac1519c122c1
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  137.02049 6.0 6
  143.04468 7.0 7
  143.05693 5.0 5
  151.00026 10.0 10
  151.99998 5.0 5
  154.04523 9.0 9
  155.05281 6.0 6
  161.99374 15.0 15
  163.00551 8.0 8
  165.01729 10.0 10
  167.05078 7.0 7
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  171.04066 14.0 14
  171.04646 6.0 6
  173.01973 5.0 5
  180.05112 6.0 6
  182.03929 8.0 8
  183.04552 34.0 34
  184.03894 15.0 15
  184.04816 6.0 6
  185.05885 26.0 26
  186.03949 6.0 6
  187.03241 11.0 11
  189.05562 14.0 14
  190.05452 5.0 5
  195.04984 6.0 6
  198.01901 8.0 8
  211.03876 43.0 43
  211.6705 6.0 6
  212.05412 5.0 5
  213.05489 46.0 46
  214.02341 15.0 15
  214.03244 6.0 6
  214.06064 8.0 8
  215.03247 10.0 10
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  227.03537 54.0 54
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  229.04143 7.0 7
  229.05196 12.0 12
  239.03699 11.0 11
  240.03426 7.0 7
  241.05345 16.0 16
  241.67197 7.0 7
  243.03137 25.0 25
  255.03018 688.0 687
  256.03207 125.0 125
  257.03021 18.0 18
  257.04443 48.0 48
  258.04254 15.0 15
  268.03427 6.0 6
  269.04456 5.0 5
  282.03046 5.0 5
  283.02332 1000.0 999
  284.02747 189.0 189
  285.03824 368.0 368
  286.04059 54.0 54
  287.0397 8.0 8
  379.94797 6.0 6
  430.0889 10.0 10
//

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