ACCESSION: MSBNK-EPA-ENTACT_AGILENT001079
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-03di-0900000000-5ec3501221802649879d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.017841 19.019873 190
  43.054227 1.556533 15
  95.049141 1.0576 10
  107.049141 4.726933 47
  123.044056 5.812021 58
  133.064791 1.72895 17
  135.044056 2.415195 24
  135.080441 17.138057 171
  137.059706 2.794135 27
  149.059706 4.591352 45
  150.067531 6.879974 68
  151.075356 11.133376 111
  153.054621 2.024513 20
  153.091006 4.253556 42
  163.038971 1.486986 14
  163.075356 100.000002 999
  165.091006 20.883862 208
  167.033885 2.488177 24
  177.091006 2.994449 29
  179.070271 1.229339 12
  181.049535 12.106099 120
  185.080835 1.191073 11
  191.070271 2.224207 22
  191.106656 5.615286 56
  193.085921 6.383925 63
  193.122306 25.936992 259
  195.101571 37.99849 379
  205.122306 1.8652 18
  207.101571 14.994801 149
  207.137956 1.900071 18
  209.080835 1.463641 14
  233.117221 2.189003 21
  235.132871 2.187706 21
  315.159086 7.29828 72
  343.154 1.503527 15
  357.16965 16.097664 160
  361.164565 3.943682 39
  403.17513 28.967579 289
//