ACCESSION: MSBNK-RIKEN-PR306919
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$SPLASH: splash10-000i-0290000000-30f439f03b7ee1b023b4
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  71.01315 20.0 20
  83.01138 23.0 23
  85.02362 7.0 7
  85.02876 23.0 23
  87.01011 8.0 8
  93.03228 31.0 31
  95.0085 15.0 15
  95.01422 7.0 7
  99.00353 9.0 9
  103.0028 6.0 6
  107.01105 19.0 19
  108.01583 14.0 14
  113.02039 23.0 23
  113.02747 8.0 8
  117.02177 8.0 8
  117.03348 9.0 9
  121.03195 9.0 9
  134.09784 10.0 10
  136.0217 10.0 10
  143.05779 9.0 9
  144.04669 7.0 7
  145.06689 20.0 20
  151.00313 36.0 36
  155.04535 7.0 7
  157.03023 16.0 16
  158.04558 7.0 7
  158.07275 14.0 14
  159.04053 8.0 8
  161.03043 13.0 13
  162.53395 14.0 14
  163.00154 45.0 45
  164.00482 28.0 28
  165.01915 13.0 13
  167.05367 14.0 14
  169.05836 12.0 12
  169.07718 10.0 10
  170.06805 8.0 8
  171.04382 27.0 27
  173.02139 21.0 21
  173.06464 28.0 28
  182.03816 6.0 6
  183.03596 9.0 9
  185.06091 29.0 29
  187.04155 57.0 57
  187.06725 7.0 7
  188.0381 7.0 7
  189.05019 14.0 14
  195.0442 41.0 41
  196.05106 15.0 15
  197.05475 23.0 23
  199.04227 7.0 7
  199.05673 8.0 8
  201.04561 6.0 6
  202.05455 8.0 8
  204.60477 8.0 8
  211.04128 37.0 37
  213.05476 84.0 84
  214.0238 16.0 16
  215.02834 8.0 8
  215.03973 9.0 9
  216.35461 6.0 6
  223.03989 7.0 7
  227.02513 8.0 8
  227.03531 14.0 14
  228.03671 16.0 16
  228.05249 16.0 16
  229.04855 245.0 245
  230.05777 39.0 39
  230.74718 6.0 6
  231.05316 9.0 9
  239.01889 11.0 11
  239.03586 14.0 14
  239.05391 9.0 9
  240.04106 21.0 21
  240.32814 6.0 6
  241.04013 7.0 7
  241.05196 35.0 35
  242.04901 8.0 8
  243.02934 9.0 9
  245.04286 6.0 6
  255.03273 19.0 19
  256.0336 25.0 25
  256.92926 9.0 9
  257.04407 179.0 179
  258.048 27.0 27
  258.27805 6.0 6
  267.03375 18.0 18
  268.03644 15.0 15
  284.02927 6.0 6
  285.03781 1000.0 999
  286.04355 206.0 206
  288.03519 6.0 6
  366.45612 9.0 9
//