ACCESSION: MSBNK-EPA-ENTACT_AGILENT001083
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0006-0509100000-1e25729a348ea0748c3e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  108.021678 22.304976 222
  122.037328 4.877191 48
  123.045153 1.157007 11
  177.055718 1.040586 10
  192.079193 1.227044 12
  193.087018 34.30084 342
  205.087018 1.16327 11
  233.118318 3.455071 34
  343.155097 100.000001 999
  357.170747 7.682002 76
  401.160577 21.544027 215
//