ACCESSION: MSBNK-LCSB-LU044553
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 45; 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 445
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5234
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5229
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Acifluorfen
CH$NAME: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₇ClF₃NO₅
CH$EXACT_MASS: 360.9965
CH$SMILES: OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
CH$LINK: CAS 50594-66-6
CH$LINK: CHEBI 73172
CH$LINK: PUBCHEM CID:44073
CH$LINK: INCHIKEY NUFNQYOELLVIPL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 40113

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.726 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 357.026
MS$FOCUSED_ION: PRECURSOR_M/Z 359.9892
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12221416.45117
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$SPLASH: splash10-003r-7900000000-66d44d1f03c0c607ac39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9907 CF3O- 1 84.9907 0.1
  85.9941 CH4ClFO- 2 85.994 0.37
  110.041 C6H5FN- 2 110.0412 -1.23
  136.0205 C7H3FNO- 4 136.0204 0.39
  137.0122 C6H3NO3- 3 137.0118 2.5
  156.0038 C4H3F3O3- 6 156.004 -1.27
  157.007 C7H6ClO2- 2 157.0062 5.51
  176.0329 C7H5F3NO- 3 176.0329 0.16
  177.0363 C10H6FO2- 2 177.0357 3.32
  183.0362 C8H6FNO3- 1 183.0337 13.55
  194.983 C7H3ClF3O- 3 194.983 0.07
  198.0295 C10H5F3O- 3 198.0298 -1.31
  222.0298 C12H5F3O- 2 222.0298 0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  84.9907 145016.5 999
  85.9941 8988.5 61
  110.041 9175.3 63
  136.0205 16285.6 112
  137.0122 4998.7 34
  156.0038 5661.5 39
  157.007 7700.3 53
  176.0329 50304.4 346
  177.0363 39722.4 273
  183.0362 6896.2 47
  194.983 44506.8 306
  198.0295 2944.3 20
  222.0298 6540.8 45
//