ACCESSION: MSBNK-RIKEN-PR306907
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$SPLASH: splash10-000i-0290000000-55ce33225473f337a19f
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  59.01141 8.0 8
  71.01144 7.0 7
  73.02759 6.0 6
  75.00919 7.0 7
  83.00823 18.0 18
  85.02682 12.0 12
  87.01075 15.0 15
  93.03321 18.0 18
  99.01012 15.0 15
  101.0239 11.0 11
  104.00738 10.0 10
  113.02036 37.0 37
  113.02991 9.0 9
  117.01894 21.0 21
  121.02953 6.0 6
  123.00327 16.0 16
  135.00568 20.0 20
  135.01321 6.0 6
  145.06395 16.0 16
  151.00223 20.0 20
  155.04762 6.0 6
  162.99623 27.0 27
  163.00928 22.0 22
  164.20589 10.0 10
  165.01941 19.0 19
  168.05573 7.0 7
  169.02885 6.0 6
  171.03806 8.0 8
  173.02299 23.0 23
  173.05852 9.0 9
  175.01997 11.0 11
  185.0558 12.0 12
  185.06313 15.0 15
  186.07091 20.0 20
  187.03841 68.0 68
  189.0508 22.0 22
  195.03343 6.0 6
  195.04199 14.0 14
  196.048 6.0 6
  197.02467 6.0 6
  197.06876 8.0 8
  198.065 11.0 11
  199.03584 40.0 40
  200.04317 13.0 13
  200.04979 8.0 8
  201.0529 6.0 6
  211.04031 32.0 32
  212.04655 34.0 34
  213.05269 36.0 36
  215.02644 16.0 16
  215.04683 11.0 11
  215.50146 6.0 6
  223.03868 8.0 8
  227.03618 57.0 57
  227.47913 6.0 6
  228.03854 9.0 9
  229.04849 264.0 264
  229.07051 7.0 7
  230.05441 28.0 28
  230.33827 6.0 6
  239.03409 6.0 6
  239.04515 19.0 19
  240.04028 26.0 26
  241.04935 38.0 38
  243.02373 13.0 13
  244.03578 7.0 7
  255.02905 7.0 7
  256.02875 42.0 42
  256.03961 16.0 16
  257.04233 233.0 233
  258.04492 41.0 41
  258.0766 7.0 7
  265.64575 7.0 7
  267.01819 13.0 13
  267.02936 8.0 8
  272.29999 8.0 8
  284.0278 27.0 27
  285.03827 1000.0 999
  285.06326 6.0 6
  286.02344 12.0 12
  286.03998 110.0 110
  286.06342 13.0 13
  286.42404 6.0 6
  287.04498 10.0 10
  287.05261 6.0 6
  334.92075 6.0 6
//