ACCESSION: MSBNK-Eawag-EQ01126054
RECORD_TITLE: 4-Chlorophenoxyacetic Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11260

CH$NAME: 4-Chlorophenoxyacetic Acid
CH$NAME: 2-(4-chlorophenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇ClO₃
CH$EXACT_MASS: 186.0084
CH$SMILES: C1=CC(=CC=C1OCC(=O)O)Cl
CH$IUPAC: InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
CH$LINK: CAS 122-88-3
CH$LINK: CHEBI 1808
CH$LINK: KEGG C07088
CH$LINK: PUBCHEM CID:26229
CH$LINK: INCHIKEY SODPIMGUZLOIPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24438

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.023 min

MS$FOCUSED_ION: BASE_PEAK 239.0497
MS$FOCUSED_ION: PRECURSOR_M/Z 185.0011
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-004i-0900000000-2f0d54bc5c55da397dbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0186 C6H3O- 1 91.0189 -3.45
  111.0005 C6H4Cl- 1 111.0007 -1.51
  126.9957 C6H4ClO- 1 126.9956 0.33
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  91.0186 192948.8 2
  111.0005 736008.4 9
  126.9957 74756952 999
//