MassBank Record: BS003559



 Kaempferol-3,7,4'-trimethyl ether; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003559
RECORD_TITLE: Kaempferol-3,7,4'-trimethyl ether; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.21)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Kaempferol-3,7,4'-trimethyl ether CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H16O6 CH$EXACT_MASS: 328.0947 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])OC([H])([H])[H])[H])O[H])OC([H])([H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 CH$LINK: INCHIKEY WSQWAMGRHJQANC-UHFFFAOYSA-N CH$LINK: CAS 15486-34-7 CH$LINK: COMPTOX DTXSID30165752
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8759-1505.15 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1224.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-2009008000-c0ecc35af6fac75ef63b PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 112.9853 10 10 116.9286 31 31 128.0098 21 21 269.0462 85 85 270.0496 12 12 284.0698 21 21 312.0649 41 41 315.2552 13 13 327.0882 999 999 328.0915 158 158 329.0934 26 26 395.0746 134 134 396.0777 28 28 457.0457 30 30 557.0044 14 14 655.1857 42 42 656.1878 16 16 661.1920 53 53 662.1948 20 20 677.1671 928 928 678.1699 312 312 679.1714 60 60 680.1732 12 12 739.1367 28 28 740.1427 11 11 745.1550 33 33 746.1580 12 12 983.2820 13 13 1005.2593 12 12 1021.2289 77 77 1022.2346 38 38 1023.2331 18 18 1027.2465 74 74 1028.2496 38 38 1029.2574 13 13 1039.2019 24 24 1040.2053 13 13 1041.1997 12 12 1095.2306 11 11 1371.3149 11 11 1377.3254 15 15 1378.3341 11 11 1389.2872 12 12 //

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