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MassBank Record: MSBNK-EPA-ENTACT_AGILENT001082

4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; ESI-QTOF; MS2; CE: 10; [M+H]+

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

ACCESSION: MSBNK-EPA-ENTACT_AGILENT001082
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0udi-0201900000-b3717c68e8982bc0ea2a
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  43.017841 1.27899 12
  151.075356 1.154383 11
  163.075356 15.842217 158
  165.091006 2.529451 25
  191.070271 1.127468 11
  193.122306 4.822371 48
  195.101571 5.301939 52
  205.122306 1.291439 12
  207.101571 1.21959 12
  315.159086 4.803427 47
  357.16965 4.794448 47
  361.164565 2.89092 28
  403.17513 100.000005 999
//

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