ACCESSION: MSBNK-RIKEN-PR306613
RECORD_TITLE: Kaempferol-3-O-glucoside-6''-p-coumaroyl; 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$NAME: Kaempferol-3-O-glucoside-6''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid 3-O-p-coumaroyl glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2
CH$LINK: INCHIKEY DVGGLGXQSFURLP-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 5.205966
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 593.13006444783

PK$SPLASH: splash10-0a6r-0290000000-9075f13e6b4f4e7d438d
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  91.01636 15.0 15
  107.01196 18.0 18
  109.03142 6.0 6
  117.02766 7.0 7
  119.04737 29.0 29
  120.01637 8.0 8
  122.70726 5.0 5
  132.01799 6.0 6
  135.00487 13.0 13
  135.01108 19.0 19
  143.04454 13.0 13
  145.0269 72.0 72
  147.03374 5.0 5
  148.04285 5.0 5
  151.00221 62.0 62
  157.06587 18.0 18
  158.03552 6.0 6
  159.04268 5.0 5
  162.99794 32.0 32
  163.00652 13.0 13
  167.04883 7.0 7
  169.06905 9.0 9
  169.11081 8.0 8
  171.04483 11.0 11
  173.02826 6.0 6
  184.04816 7.0 7
  185.05772 21.0 21
  186.05838 12.0 12
  187.03241 32.0 32
  187.0417 54.0 54
  188.04005 6.0 6
  189.05228 18.0 18
  195.04094 11.0 11
  195.05386 8.0 8
  196.03703 7.0 7
  196.05238 7.0 7
  198.03282 7.0 7
  198.05742 7.0 7
  199.03337 20.0 20
  201.05197 28.0 28
  209.00629 7.0 7
  211.03876 31.0 31
  212.04903 12.0 12
  213.05325 27.0 27
  214.02269 14.0 14
  227.03323 498.0 498
  228.03862 112.0 112
  228.0593 6.0 6
  229.04768 125.0 125
  230.05223 19.0 19
  238.02811 5.0 5
  239.02138 11.0 11
  239.03708 41.0 41
  241.05376 16.0 16
  242.05386 7.0 7
  255.02812 1000.0 999
  256.03458 181.0 181
  257.03281 28.0 28
  257.04739 41.0 41
  257.13705 6.0 6
  258.04285 6.0 6
  258.05682 7.0 7
  281.03091 6.0 6
  283.02921 6.0 6
  284.03085 195.0 195
  285.0394 141.0 141
  286.0322 21.0 21
  286.04532 15.0 15
  305.28955 5.0 5
  308.45627 6.0 6
//