ACCESSION: MSBNK-Washington_State_Univ-BML01794
RECORD_TITLE: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.058

CH$NAME: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀O₆
CH$EXACT_MASS: 344.125988
CH$SMILES: COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC
CH$IUPAC: InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+
CH$LINK: CHEMSPIDER 8150356
CH$LINK: PUBCHEM CID:9974764
CH$LINK: INCHIKEY BAHHZVVNFAOLAZ-SOFGYWHQSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.788
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 328
MS$FOCUSED_ION: PRECURSOR_M/Z 343.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0019000000-f7c0964946b1b6eea2a8
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  100.0502 27 2
  103.3059 21 2
  104.027 28 2
  105.0305 60 5
  120.0177 25 2
  123.8303 32 3
  131.0205 22 2
  133.0319 43 3
  139.0362 33 3
  147.0462 38 3
  148.0458 22 2
  160.0198 61 5
  165.0178 41 3
  166.0372 30 2
  175.0299 31 2
  177.0186 20 2
  177.0526 24 2
  179.0371 43 3
  183.0441 24 2
  191.8916 31 2
  195.7834 25 2
  198.0256 49 4
  207.0499 21 2
  211.041 34 3
  212.0432 43 3
  214.0531 24 2
  222.0311 130 10
  225.0543 37 3
  226.0214 29 2
  233.5422 46 4
  237.0579 213 17
  239.0262 32 3
  240.0771 22 2
  242.0589 29 2
  249.0176 128 10
  249.0451 41 3
  251.0467 22 2
  253.048 175 14
  254.0557 222 18
  255.0341 126 10
  257.0973 35 3
  257.4668 45 4
  266.0213 138 11
  267.0408 32 3
  269.0393 36 3
  269.0558 21 2
  269.0821 295 24
  269.1001 23 2
  269.1258 24 2
  270.0525 94 8
  274.1666 23 2
  281.0472 488 39
  281.1022 27 2
  282.0657 62 5
  283.0264 103 8
  283.059 65 5
  285.0779 172 14
  295.0665 26 2
  296.0615 29 2
  296.0783 24 2
  297.0708 76 6
  298.0127 28 2
  298.0487 512 41
  299.0932 21 2
  300.0906 25 2
  300.0987 72 6
  311.1115 38 3
  313.0714 801 64
  313.1178 42 3
  328.0944 12469 999
  328.1488 504 40
  328.1725 185 15
  328.2137 116 9
  328.2363 38 3
  328.2637 149 12
  328.291 21 2
  328.3242 65 5
  328.3563 62 5
  328.4019 52 4
  328.4208 44 4
  328.4731 44 4
  328.5134 43 3
  328.5383 53 4
  328.6002 23 2
  328.6387 38 3
  328.6691 49 4
  328.7045 81 6
  328.7319 20 2
  328.7705 26 2
  328.7998 47 4
  328.814 43 3
  328.8563 37 3
  328.883 36 3
  328.939 45 4
  328.9909 49 4
  329.0376 25 2
  329.0904 74 6
  329.1346 50 4
  329.1829 21 2
  329.2396 45 4
  329.2716 29 2
  329.3042 33 3
  329.3482 28 2
  329.3866 38 3
  329.4194 23 2
  329.5216 26 2
  329.5672 20 2
  329.6429 22 2
  329.6988 24 2
  330.2088 23 2
  343.117 2476 198
//