ACCESSION: MSBNK-RIKEN-PR306889
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$SPLASH: splash10-000i-0290100000-333f45ea9f5b09649c33
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  68.99925 5.0 5
  69.28734 9.0 9
  71.01063 5.0 5
  73.03378 7.0 7
  85.02608 12.0 12
  93.03304 6.0 6
  95.01442 15.0 15
  99.00549 23.0 23
  102.99888 5.0 5
  107.00986 8.0 8
  109.02982 5.0 5
  113.02312 105.0 105
  114.0283 6.0 6
  115.05496 5.0 5
  119.00716 7.0 7
  121.28101 5.0 5
  129.0146 7.0 7
  136.01202 5.0 5
  145.05496 5.0 5
  151.17503 6.0 6
  154.03902 9.0 9
  157.06616 14.0 14
  159.03746 7.0 7
  160.04581 5.0 5
  163.00421 11.0 11
  164.0197 6.0 6
  169.05891 5.0 5
  170.12125 5.0 5
  173.46843 6.0 6
  175.02448 57.0 57
  176.0274 10.0 10
  184.05977 6.0 6
  185.06287 21.0 21
  187.03622 20.0 20
  189.01717 7.0 7
  195.04485 9.0 9
  197.06483 5.0 5
  199.03627 16.0 16
  202.07062 5.0 5
  211.04222 13.0 13
  211.91013 5.0 5
  213.04868 16.0 16
  213.05653 12.0 12
  214.05176 6.0 6
  227.04224 23.0 23
  229.04553 91.0 91
  230.0537 24.0 24
  232.05899 7.0 7
  236.99603 6.0 6
  241.05766 15.0 15
  255.02747 17.0 17
  256.03082 12.0 12
  256.04242 5.0 5
  257.04907 48.0 48
  258.03552 9.0 9
  258.04788 7.0 7
  267.02106 5.0 5
  268.03653 6.0 6
  274.3656 6.0 6
  285.03955 1000.0 999
  285.06946 6.0 6
  286.04297 160.0 160
  286.10727 5.0 5
  287.04391 14.0 14
  288.04492 12.0 12
  288.06232 11.0 11
  306.43048 7.0 7
  307.63174 8.0 8
  461.07129 214.0 214
//