ACCESSION: MSBNK-EPA-ENTACT_AGILENT001078
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 401.1605767338
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0900000000-282a134f143ba9c4ffa0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  108.021678 99.999998 999
  108.058063 3.90307 38
  109.029503 4.125093 41
  121.029503 1.573225 15
  122.037328 3.738692 37
  149.097189 2.03582 20
  151.076453 2.689186 26
  163.040068 14.02272 140
  164.047893 1.926023 19
  177.055718 9.815547 98
  191.071368 1.902969 19
  193.087018 38.253495 382
  205.087018 4.407751 44
  233.118318 1.368471 13
//