MassBank Record: MSBNK-Washington_State_Univ-BML01502
ACCESSION: MSBNK-Washington_State_Univ-BML01502
RECORD_TITLE: 5,7-Dimethoxy-4-methylcoumarin; 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 1.089
CH$NAME: 5,7-Dimethoxy-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12O4
CH$EXACT_MASS: 220.073559
CH$SMILES: CC1=CC(=O)OC2=CC(=CC(=C12)OC)OC
CH$IUPAC: InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3
CH$LINK: CAS
6093-80-7
CH$LINK: CHEMSPIDER
346407
CH$LINK: PUBCHEM
CID:390799
CH$LINK: INCHIKEY
WFSKVHPOKPQJSU-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 8.049
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 163
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-86cb4d2cbb25f6b7b8f5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
102.0443 25 45
103.0537 196 350
104.0633 35 63
105.0705 71 127
107.0496 135 241
109.0643 45 80
115.0546 63 113
116.0611 46 82
117.0362 41 73
118.0361 24 43
118.0426 24 43
119.0504 30 54
120.0591 23 41
121.0648 103 184
125.0581 29 52
131.0404 33 59
131.0475 61 109
132.0588 28 50
135.0432 234 418
135.0741 22 39
137.0584 28 50
147.0456 112 200
148.0533 64 114
149.0222 20 36
149.0604 141 252
159.041 32 57
163.038 559 999
176.0523 27 48
177.0538 119 213
178.0629 107 191
205.0492 83 148
206.0558 39 70
//