ACCESSION: MSBNK-RIKEN-PR306910
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$SPLASH: splash10-06ri-1950000000-a432069f2f53360468f5
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  59.01437 71.0 71
  71.00999 90.0 90
  72.99136 106.0 106
  85.61117 90.0 90
  87.00863 177.0 177
  92.0307 96.0 96
  93.03346 196.0 196
  99.0111 151.0 151
  108.01518 74.0 74
  113.02328 90.0 90
  115.05634 96.0 96
  116.05981 87.0 87
  117.02391 80.0 80
  117.02939 241.0 241
  131.04828 71.0 71
  132.02405 64.0 64
  135.00873 138.0 138
  136.01842 87.0 87
  137.02432 289.0 289
  138.02927 58.0 58
  141.0687 273.0 273
  143.0466 68.0 68
  143.05165 196.0 196
  145.02821 180.0 180
  147.03677 77.0 77
  151.0052 96.0 96
  151.04042 122.0 122
  154.04305 354.0 354
  155.05086 148.0 148
  156.05232 199.0 199
  156.05933 80.0 80
  157.06404 154.0 154
  158.03871 145.0 145
  159.04187 695.0 694
  159.05054 283.0 283
  160.04457 58.0 58
  160.05269 148.0 148
  162.99904 232.0 232
  165.01126 58.0 58
  165.01826 84.0 84
  167.04115 273.0 273
  169.06172 58.0 58
  170.03331 90.0 90
  171.03896 132.0 132
  171.04721 87.0 87
  173.02969 103.0 103
  178.7937 68.0 68
  182.03545 77.0 77
  183.03441 77.0 77
  183.04099 167.0 167
  183.04912 228.0 228
  183.05814 119.0 119
  184.04942 58.0 58
  184.05588 64.0 64
  185.04958 84.0 84
  185.06575 376.0 376
  187.02496 58.0 58
  187.04092 338.0 338
  188.03555 90.0 90
  189.04022 58.0 58
  189.06058 64.0 64
  190.99467 84.0 84
  195.03708 138.0 138
  195.04404 154.0 154
  197.06425 154.0 154
  201.05426 113.0 113
  201.0688 80.0 80
  211.03185 325.0 325
  211.03867 1000.0 999
  212.04736 77.0 77
  212.05602 64.0 64
  213.01311 61.0 61
  213.04909 90.0 90
  215.03297 64.0 64
  227.02747 424.0 424
  227.04025 244.0 244
  228.03198 58.0 58
  229.04222 267.0 267
  229.0558 180.0 180
  231.0522 64.0 64
  240.03712 58.0 58
  240.26331 58.0 58
  241.06236 64.0 64
  243.02733 96.0 96
  255.02975 376.0 376
  272.53979 64.0 64
  285.03418 572.0 571
  285.04593 302.0 302
  286.04346 58.0 58
//