ACCESSION: MSBNK-RIKEN-PR306922
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$SPLASH: splash10-056r-1950000000-c30ed18730d28314352a
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  54.5984 80.0 80
  83.01466 108.0 108
  88.00649 76.0 76
  89.04092 73.0 73
  89.44593 64.0 64
  93.0312 169.0 169
  93.03512 73.0 73
  94.03839 89.0 89
  95.03822 127.0 127
  99.01144 96.0 96
  103.00012 64.0 64
  103.05939 153.0 153
  104.02985 131.0 131
  108.01437 80.0 80
  108.0218 121.0 121
  109.0276 268.0 268
  110.02591 70.0 70
  117.03419 452.0 452
  118.04273 175.0 175
  121.02542 70.0 70
  127.05072 86.0 86
  130.0377 67.0 67
  130.04527 197.0 197
  131.04132 61.0 61
  131.04663 86.0 86
  133.02655 64.0 64
  135.00528 61.0 61
  136.01625 64.0 64
  138.04576 92.0 92
  143.04337 331.0 331
  143.0524 277.0 277
  145.02888 92.0 92
  147.04446 102.0 102
  154.04733 108.0 108
  156.05693 210.0 210
  157.02827 64.0 64
  157.05917 70.0 70
  157.06949 331.0 331
  157.81743 105.0 105
  158.03622 80.0 80
  159.04274 873.0 872
  159.07156 92.0 92
  161.03218 67.0 67
  165.01785 83.0 83
  167.04677 169.0 169
  167.05281 115.0 115
  168.05618 182.0 182
  169.02274 80.0 80
  169.05759 223.0 223
  170.07039 57.0 57
  171.04703 264.0 264
  172.05917 64.0 64
  173.01849 76.0 76
  174.02074 111.0 111
  179.81924 83.0 83
  183.04646 449.0 449
  184.05083 127.0 127
  185.01901 67.0 67
  185.05595 191.0 191
  185.06461 226.0 226
  186.03607 137.0 137
  186.06532 73.0 73
  187.0341 287.0 287
  188.05037 70.0 70
  201.0522 67.0 67
  201.05943 89.0 89
  203.77089 111.0 111
  210.04297 67.0 67
  211.03107 159.0 159
  211.04318 325.0 325
  211.0528 102.0 102
  212.04411 185.0 185
  213.01624 172.0 172
  213.0509 242.0 242
  214.02841 80.0 80
  215.02841 57.0 57
  223.03635 67.0 67
  227.02776 197.0 197
  227.03792 481.0 481
  229.05069 1000.0 999
  239.02777 80.0 80
  239.03702 64.0 64
  240.02922 102.0 102
  240.04198 357.0 357
  255.02069 76.0 76
  255.0403 115.0 115
  256.03714 201.0 201
  285.03271 296.0 296
  286.05252 105.0 105
  294.62289 105.0 105
//