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MassBank Record: BML01748

6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01748
RECORD_TITLE: 6-Ethoxy-3(4'-hydroxyphenyl)-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 1.172

CH$NAME: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O4
CH$EXACT_MASS: 296.104859
CH$SMILES: CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3
CH$LINK: CHEMSPIDER 600190
CH$LINK: PUBCHEM CID:688788
CH$LINK: INCHIKEY MOBDZHABRVPJCH-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 NEGATIVE
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 8.592
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 238
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0290000000-7e9043d06e6023d19c83
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  108.0197 257 61
  117.0285 27 6
  117.041 37 9
  130.0418 239 57
  131.053 28 7
  132.019 26 6
  132.0273 39 9
  133.0284 23 5
  139.0524 24 6
  141.036 144 34
  142.0373 39 9
  143.053 38 9
  145.027 331 79
  146.0328 35 8
  151.0505 24 6
  153.0755 22 5
  155.0499 69 16
  156.0583 182 43
  160.0155 28 7
  165.073 75 18
  167.0485 242 57
  171.0321 24 6
  173.0256 138 33
  180.0561 66 16
  181.0682 303 72
  181.1022 28 7
  182.0328 30 7
  182.0726 179 43
  183.0423 61 14
  184.0554 28 7
  192.0634 66 16
  193.0658 413 98
  195.0441 713 169
  195.1063 22 5
  195.3539 24 6
  195.5982 26 6
  196.0552 38 9
  197.0573 41 10
  203.0489 34 8
  207.0436 444 105
  208.0483 312 74
  209.0588 1052 250
  209.1044 53 13
  210.0682 179 43
  211.0641 27 6
  219.0486 23 5
  220.0519 158 38
  220.143 23 5
  221.0339 30 7
  221.0601 637 151
  222.0682 206 49
  223.041 1733 412
  223.0726 52 12
  223.0874 30 7
  223.0996 27 6
  223.1441 20 5
  223.4911 21 5
  223.5773 21 5
  224.026 23 5
  224.0459 50 12
  232.0455 58 14
  232.0552 41 10
  234.0386 29 7
  235.0358 22 5
  236.0448 177 42
  237.0544 1771 421
  237.0923 49 12
  237.1144 61 14
  237.1413 22 5
  238.0633 4206 999
  238.1077 175 42
  238.1287 61 14
  238.1423 38 9
  238.1572 30 7
  238.1737 45 11
  238.2076 40 10
  238.2401 22 5
  238.3446 22 5
  238.4822 24 6
  238.8023 21 5
  238.9036 25 6
  239.013 23 5
  239.075 33 8
  245.218 49 12
  247.0425 71 17
  248.0455 359 85
  248.0871 27 6
  249.0549 1517 360
  249.0895 61 14
  249.1075 25 6
  249.1288 47 11
  249.4028 25 6
  249.6072 21 5
  249.7791 20 5
  251.0346 1369 325
  251.0763 74 18
  251.1051 42 10
  251.2229 21 5
  252.0363 24 6
  264.051 64 15
  265.0507 254 60
  266.0551 97 23
  287.0202 34 8
//

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