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MassBank Record: BML01777

4-Hydroxy-2',3,4',6'-tetramethoxychalcone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01777
RECORD_TITLE: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone; LC-ESI-QTOF; MS2; CE 40 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 195
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f7k-0900000000-aa3b0803121a0b1cfe0b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  105.0309 23 24
  107.0456 26 27
  109.0627 37 39
  117.032 292 307
  122.0361 75 79
  123.0453 24 25
  134.0342 42 44
  135.0421 58 61
  137.0227 397 417
  137.059 65 68
  145.0265 127 134
  145.0313 24 25
  149.0568 66 69
  150.0325 81 85
  151.0368 108 114
  152.0453 600 631
  152.089 24 25
  163.0399 21 22
  165.0521 43 45
  180.0412 649 682
  180.0775 25 26
  195.0647 950 999
  195.1027 33 35
//

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