ACCESSION: MSBNK-EPA-ENTACT_AGILENT001080
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₆O₇
CH$EXACT_MASS: 402.1678531855
CH$SMILES: CC(=O)C1C=CC(OCCCOC2=CC=C(C=C2)OCC(O)=O)=C(CCC)C=1O
CH$IUPAC: InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
CH$LINK: CAS 79558-09-1
CH$LINK: INCHIKEY HBBVCKCCQCQCTJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6603901

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 403.1751296372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4l-3900000000-c4fde0c852205fdbe2c9
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  31.017841 1.21768 12
  41.038577 4.595478 45
  43.017841 100.000002 999
  43.054227 8.58797 85
  55.017841 4.909065 49
  64.030752 1.163662 11
  67.054227 3.994724 39
  77.038577 10.118057 101
  79.017841 2.795238 27
  79.054227 15.556751 155
  91.054227 5.125407 51
  93.033491 6.543997 65
  93.069877 2.324433 23
  95.049141 25.274935 252
  103.054227 4.576675 45
  105.033491 3.013581 30
  105.069877 28.116219 280
  107.012756 1.589204 15
  107.049141 67.826572 677
  107.085527 4.026396 40
  109.028406 30.788073 307
  109.064791 5.408348 54
  110.036231 1.284565 12
  111.044056 10.230289 102
  115.054227 2.073753 20
  117.069877 4.778821 47
  121.064791 3.131004 31
  122.036231 1.996303 19
  123.044056 33.752391 337
  125.059706 1.460064 14
  131.049141 1.429056 14
  133.064791 38.223146 381
  135.044056 20.784982 207
  135.080441 36.035279 359
  137.059706 19.829624 198
  145.064791 1.01995 10
  147.044056 6.782598 67
  149.059706 13.867067 138
  149.096091 1.783316 17
  150.067531 18.306579 182
  151.038971 8.073915 80
  151.075356 14.191957 141
  153.054621 8.295601 82
  153.091006 3.307695 33
  161.059706 4.056343 40
  162.067531 1.564258 15
  163.075356 27.895802 278
  165.054621 4.719075 47
  165.091006 11.644287 116
  167.033885 1.556825 15
  174.067531 1.093494 10
  175.075356 4.803218 47
  177.091006 17.274665 172
  179.070271 2.345191 23
  181.049535 16.815223 167
  189.091006 4.374479 43
  191.106656 3.208574 32
  193.085921 5.646062 56
  193.122306 2.459852 24
  195.101571 21.359731 213
  203.106656 2.187639 21
  207.101571 5.081746 50
  235.132871 3.761922 37
//