ACCESSION: MSBNK-LCSB-LU044554
RECORD_TITLE: Acifluorfen; 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 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 5201
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5199
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.726 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 12507989.94922
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$SPLASH: splash10-001i-9500000000-b66fd3edda53b4ad6b79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9956 CF3- 1 68.9958 -1.65
  84.9907 CF3O- 1 84.9907 0.1
  85.994 CH4ClFO- 2 85.994 0.1
  110.0413 C6H5FN- 2 110.0412 1.41
  116.0141 C7H2NO- 3 116.0142 -0.74
  128.0316 C6H4F2N- 2 128.0317 -0.87
  136.0204 C7H3FNO- 4 136.0204 0.17
  174.9767 C7H2ClF2O- 3 174.9768 -0.23
  176.0329 C7H5F3NO- 3 176.0329 -0.1
  177.0361 C10H6FO2- 2 177.0357 2.29
  183.0362 C8H6FNO3- 1 183.0337 13.47
  194.9831 C7H3ClF3O- 3 194.983 0.54
  222.0302 C12H5F3O- 2 222.0298 1.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.9956 5019 21
  84.9907 234297.9 999
  85.994 14018.3 59
  110.0413 9361.5 39
  116.0141 2354.1 10
  128.0316 2510.4 10
  136.0204 50576.3 215
  174.9767 5108.5 21
  176.0329 10526.5 44
  177.0361 9261.2 39
  183.0362 22281.6 95
  194.9831 40121.6 171
  222.0302 4383.2 18
//