ACCESSION: MSBNK-RIKEN-PR308776
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: Annotation level-1

CH$NAME: Kaempferol-3-O-glucoside-6''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.525
CH$SMILES: OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.21
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 593.13006

PK$SPLASH: splash10-000f-0090060000-70eea69b0934c94c8f49
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  107.00863 25.0 2
  119.05023 20.0 2
  131.04956 27.0 2
  138.01846 26.0 2
  143.04514 18.0 2
  145.02734 457.0 42
  146.03056 20.0 2
  147.00555 47.0 4
  150.99538 57.0 5
  151.00435 77.0 7
  151.01015 49.0 4
  152.00349 26.0 2
  152.01395 25.0 2
  155.04936 19.0 2
  161.05209 16.0 1
  161.0596 46.0 4
  163.0007 27.0 2
  163.00943 25.0 2
  163.03767 41.0 4
  165.01624 20.0 2
  173.06631 35.0 3
  174.03294 31.0 3
  181.01331 23.0 2
  189.87518 18.0 2
  195.04544 46.0 4
  197.05615 24.0 2
  197.95477 27.0 2
  205.05019 34.0 3
  207.03127 42.0 4
  211.03214 65.0 6
  214.05682 29.0 3
  214.41882 23.0 2
  223.03836 59.0 5
  224.05098 20.0 2
  227.02374 107.0 10
  227.03546 214.0 20
  227.05432 18.0 2
  228.03934 21.0 2
  229.04683 162.0 15
  230.05499 39.0 4
  231.05267 22.0 2
  234.04298 25.0 2
  239.02824 32.0 3
  242.05484 40.0 4
  243.03523 22.0 2
  255.02951 1268.0 116
  256.03491 347.0 32
  256.51361 21.0 2
  257.04401 270.0 25
  257.07001 36.0 3
  258.05133 27.0 2
  267.02966 74.0 7
  267.95621 20.0 2
  268.0174 20.0 2
  268.02975 39.0 4
  271.05038 26.0 2
  283.06003 49.0 4
  284.03079 4229.0 387
  284.06079 25.0 2
  285.03821 6497.0 595
  285.07257 18.0 2
  286.04321 1169.0 107
  287.0415 98.0 9
  288.04883 19.0 2
  289.07471 25.0 2
  290.03613 23.0 2
  292.14606 20.0 2
  292.54028 20.0 2
  293.0311 27.0 2
  301.7189 23.0 2
  307.07959 269.0 25
  307.10098 30.0 3
  308.08243 22.0 2
  309.05411 21.0 2
  327.04791 77.0 7
  343.41556 24.0 2
  345.87576 22.0 2
  348.65405 23.0 2
  354.32343 18.0 2
  362.36832 25.0 2
  370.56293 43.0 4
  382.78006 18.0 2
  397.28458 24.0 2
  397.54581 23.0 2
  399.34616 24.0 2
  429.07556 21.0 2
  447.08676 164.0 15
  447.10245 100.0 9
  448.08994 22.0 2
  448.10251 21.0 2
  449.09628 23.0 2
  449.11084 28.0 3
  532.9931 29.0 3
  571.70209 30.0 3
  579.87628 23.0 2
  593.0166 23.0 2
  593.1286 10908.0 999
//