ACCESSION: MSBNK-Washington_State_Univ-BML01788
RECORD_TITLE: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 343
MS$FOCUSED_ION: PRECURSOR_M/Z 343.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-4795af6ab675ef44aac4
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  105.033 38 2
  108.7625 42 2
  127.0561 24 1
  139.0527 23 1
  139.1987 23 1
  143.3216 31 2
  165.0645 21 1
  168.571 32 2
  210.0258 22 1
  222.0417 79 4
  237.0145 25 1
  237.063 49 3
  241.017 20 1
  249.0181 33 2
  250.2528 21 1
  253.044 21 1
  254.0565 72 4
  255.0321 70 4
  267.0351 26 1
  268.0512 29 1
  269.0864 51 3
  270.0536 56 3
  281.046 58 3
  285.0845 28 1
  296.0641 23 1
  297.0727 39 2
  298.0455 175 9
  298.0819 22 1
  305.7598 26 1
  313.0673 232 12
  313.0925 36 2
  319.2725 45 2
  328.0944 3782 194
  328.1457 49 3
  328.1637 126 6
  328.2087 33 2
  328.262 55 3
  328.4186 28 1
  328.5042 29 1
  328.5438 25 1
  328.598 22 1
  328.7885 41 2
  328.8539 26 1
  328.8878 43 2
  329.5662 28 1
  329.6834 21 1
  335.1673 23 1
  343.0249 26 1
  343.1182 19496 999
//