ACCESSION: MSBNK-RIKEN-PR306895
RECORD_TITLE: Kaempferol-3-O-glucuronoside; 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$NAME: Kaempferol-3-O-glucuronoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glucuronides
CH$FORMULA: C₂₁H₁₈O₁₂
CH$EXACT_MASS: 462.363
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O
CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)
CH$LINK: INCHIKEY FNTJVYCFNVUBOL-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 4.343433
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 461.0725496

PK$SPLASH: splash10-000i-0290000000-a1e0ffc81a7d04f4edfd
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  72.9888 11.0 11
  72.99466 10.0 10
  75.00655 10.0 10
  85.0279 34.0 34
  93.03076 18.0 18
  99.00391 15.0 15
  108.02266 12.0 12
  109.02998 19.0 19
  113.02279 33.0 33
  115.00164 38.0 38
  121.02725 11.0 11
  122.00505 7.0 7
  131.05124 10.0 10
  135.01085 10.0 10
  145.02438 7.0 7
  145.05927 7.0 7
  145.06874 8.0 8
  149.97652 6.0 6
  151.00017 57.0 57
  159.04825 15.0 15
  160.04417 14.0 14
  162.99635 20.0 20
  163.00259 55.0 55
  164.00691 13.0 13
  165.00797 8.0 8
  170.06586 7.0 7
  171.03772 7.0 7
  171.0484 7.0 7
  173.05266 9.0 9
  173.06097 8.0 8
  177.01688 8.0 8
  179.04527 6.0 6
  183.03033 7.0 7
  185.05913 18.0 18
  186.06319 6.0 6
  187.03381 7.0 7
  187.04066 7.0 7
  189.05115 16.0 16
  189.06 19.0 19
  190.04826 9.0 9
  195.04694 8.0 8
  196.04243 7.0 7
  196.05659 8.0 8
  197.05388 25.0 25
  198.037 6.0 6
  199.02931 28.0 28
  199.03859 23.0 23
  200.04068 9.0 9
  201.05927 20.0 20
  211.04291 80.0 80
  212.04932 20.0 20
  213.04877 51.0 51
  214.05411 14.0 14
  223.03976 13.0 13
  226.03543 13.0 13
  227.02281 19.0 19
  227.03613 42.0 42
  228.03198 7.0 7
  228.27917 9.0 9
  228.53606 6.0 6
  229.04749 259.0 259
  230.04439 21.0 21
  230.05327 19.0 19
  230.32133 7.0 7
  239.03189 19.0 19
  240.02957 9.0 9
  240.0455 6.0 6
  240.05841 14.0 14
  241.0452 39.0 39
  241.83569 6.0 6
  242.05872 11.0 11
  243.02687 11.0 11
  243.05138 9.0 9
  256.03976 16.0 16
  257.04004 94.0 94
  257.05002 87.0 87
  258.04745 32.0 32
  258.12155 7.0 7
  267.02597 18.0 18
  268.03156 7.0 7
  280.54153 10.0 10
  281.69473 6.0 6
  284.02655 34.0 34
  284.82364 7.0 7
  284.99283 7.0 7
  285.03839 1000.0 999
  286.0401 175.0 175
  287.03564 8.0 8
  287.05438 9.0 9
  356.23273 8.0 8
//