ACCESSION: MSBNK-Washington_State_Univ-BML01778
RECORD_TITLE: 3,4,2',4',6'-Pentamethoxychalcone; 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 1.168

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 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$SPLASH: splash10-000t-0900000000-9c1b0d180bb8c52dc3bc
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  103.0504 30 25
  105.0294 35 29
  105.0708 38 31
  107.012 24 20
  107.048 128 106
  109.0736 20 17
  111.0447 20 17
  113.0562 28 23
  118.0395 24 20
  119.0484 72 60
  120.0586 35 29
  122.0344 48 40
  132.0553 74 61
  133.0287 42 35
  133.0653 30 25
  135.0419 68 56
  135.0824 23 19
  137.0217 384 318
  137.0559 84 69
  139.073 21 17
  147.0457 40 33
  148.0465 32 26
  148.052 59 49
  150.0286 38 31
  151.0373 116 96
  151.075 45 37
  152.0465 591 489
  152.0669 27 22
  160.0521 71 59
  163.0382 23 19
  163.0749 232 192
  165.054 64 53
  180.0408 696 576
  191.0716 157 130
  195.0641 1208 999
  195.0939 29 24
  195.126 26 22
//