MassBank Record: MSBNK-Washington_State_Univ-BML01566
ACCESSION: MSBNK-Washington_State_Univ-BML01566
RECORD_TITLE: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin; 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 1.348
CH$NAME: 3(4'-Chlorophenyl)-4,6-dimethylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H13ClO2
CH$EXACT_MASS: 284.060407
CH$SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C17H13ClO2/c1-10-3-8-15-14(9-10)11(2)16(17(19)20-15)12-4-6-13(18)7-5-12/h3-9H,1-2H3
CH$LINK: CHEMSPIDER
600178
CH$LINK: PUBCHEM
CID:688774
CH$LINK: INCHIKEY
RGNMXSPMIDBLKW-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.947
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 179
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0677
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00b9-0930000000-ae9f6f4a7e4ed8a67c6f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
101.0376 91 173
102.0465 180 342
103.0581 23 44
105.0693 33 63
111.001 69 131
115.0534 110 209
116.0605 67 127
117.0705 116 220
121.065 33 63
125.0134 125 237
127.0564 29 55
128.0615 29 55
130.0406 86 163
131.0471 20 38
137.0154 199 378
138.9979 43 82
145.0629 161 306
149.0168 81 154
152.0664 43 82
165.0679 67 127
166.0758 21 40
177.0649 34 65
178.076 386 733
179.0847 526 999
180.0903 20 38
189.0686 96 182
190.0781 96 182
191.0838 231 439
192.0938 37 70
193.0987 98 186
194.1062 45 85
199.0334 23 44
202.0794 22 42
203.0867 90 171
205.1015 50 95
206.076 22 42
207.0793 344 653
221.0953 359 682
222.1032 137 260
225.038 30 57
226.0531 34 65
241.0388 139 264
242.0487 120 228
249.0865 36 68
//