ACCESSION: MSBNK-LCSB-LU032554
RECORD_TITLE: 2,4,5-Trichlorophenoxyacetic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 325
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5010
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5009
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,4,5-Trichlorophenoxyacetic acid
CH$NAME: 2-(2,4,5-trichlorophenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₅Cl₃O₃
CH$EXACT_MASS: 253.9304
CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
CH$LINK: CAS 93-76-5
CH$LINK: CHEBI 27903
CH$LINK: KEGG C07100
CH$LINK: PUBCHEM CID:1480
CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1435

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.063 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 243.1601
MS$FOCUSED_ION: PRECURSOR_M/Z 252.9232
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6600394.705078
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 2.99.2

PK$SPLASH: splash10-052f-0900000000-38d0639b572bbc345ee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9644 C6ClO- 1 122.9643 0.92
  132.9615 C5H3Cl2- 1 132.9617 -1.73
  158.941 C6HCl2O- 1 158.941 0.01
  194.9176 C6H2Cl3O- 1 194.9177 -0.14
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  122.9644 5068 11
  132.9615 8213.1 19
  158.941 394410 919
  194.9176 428295.5 999
//