MassBank Record: BS003300



 7,4'-Dimethoxy-3-hydroxyflavone; 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: BS003300
RECORD_TITLE: 7,4'-Dimethoxy-3-hydroxyflavone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.08)
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$NAME: 7,4'-Dimethoxy-3-hydroxyflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H14O5 CH$EXACT_MASS: 298.0841 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])OC([H])([H])[H])[H])O[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 CH$LINK: INCHIKEY IFHXSMSQHPVVSF-UHFFFAOYSA-N CH$LINK: CAS 13198-99-7 CH$LINK: COMPTOX DTXSID00157285
AC$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 0.022 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8797-2005.26 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1035 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00kk-0091002000-d82ff689b60dc56f6f66 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 112.9847 52 52 116.9284 27 27 128.0100 48 48 161.0244 22 22 174.9548 15 15 227.1657 12 12 239.0340 71 71 240.0355 10 10 241.0493 28 28 242.0556 13 13 248.9610 22 22 254.0575 25 25 255.2340 13 13 257.0812 375 375 258.0844 60 60 267.0291 72 72 268.0334 18 18 280.9828 11 11 282.0523 418 418 283.0553 79 79 284.0577 11 11 285.0759 640 640 286.0784 104 104 287.0845 21 21 292.9845 13 13 297.0759 999 999 298.0796 178 178 299.0815 24 24 299.1642 11 11 304.9819 19 19 313.0711 102 102 314.0754 20 20 316.9453 16 16 316.9826 10 10 336.9789 11 11 342.9788 32 32 349.0870 11 11 354.9809 14 14 355.0343 21 21 365.0630 262 262 366.0655 63 63 367.0684 11 11 427.0342 45 45 428.0385 17 17 433.0512 19 19 443.0061 15 15 448.0767 16 16 488.0028 21 21 601.1662 15 15 617.1406 413 413 618.1443 153 153 619.1504 32 32 633.1378 17 17 639.1439 19 19 679.1138 47 47 680.1136 23 23 685.1261 77 77 686.1318 37 37 740.0813 88 88 741.0786 37 37 742.0892 11 11 747.0982 17 17 753.1196 16 16 815.0857 12 12 821.1036 13 13 931.1956 21 21 932.1935 13 13 937.2049 95 95 938.2096 52 52 939.2128 17 17 953.2045 10 10 992.1575 17 17 993.1688 11 11 999.1744 11 11 1005.1895 17 17 1006.2030 11 11 1073.1720 12 12 1073.1982 12 12 1251.2714 15 15 1252.2690 12 12 1257.2817 51 51 1258.2848 32 32 1259.2955 14 14 1325.2499 11 11 1577.3418 11 11 1578.3468 15 15 //

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