ACCESSION: MSBNK-Washington_State_Univ-BML01767
RECORD_TITLE: 3,4,2',4',6'-Pentamethoxychalcone; 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 1.168

CH$NAME: 3,4,2',4',6'-Pentamethoxychalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₂O₆
CH$EXACT_MASS: 358.141638
CH$SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC)OC
CH$IUPAC: InChI=1S/C20H22O6/c1-22-14-11-18(25-4)20(19(12-14)26-5)15(21)8-6-13-7-9-16(23-2)17(10-13)24-3/h6-12H,1-5H3/b8-6+
CH$LINK: CAS 76650-20-9
CH$LINK: CHEMSPIDER 4508985
CH$LINK: PUBCHEM CID:5352007
CH$LINK: INCHIKEY TVKGYMYAOVADOP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.601
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 359.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-e359d164d6aa7748d1e6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  137.0284 22 10
  152.0465 35 16
  163.0746 55 25
  180.0339 36 16
  180.0432 25 11
  191.07 553 246
  195.0641 2242 999
  195.1047 60 27
  195.1916 24 11
  341.1392 21 9
  359.151 118 53
//