MassBank Record: MSBNK-Washington_State_Univ-BML01778
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
//