ACCESSION: MSBNK-LCSB-LU044556
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 90; 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 5228
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5227
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11636881.12695
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-9100000000-7e8b3d22fb7663dcbcf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 0.56
84.9907 CF3O- 1 84.9907 0.28
85.9941 CH4ClFO- 2 85.994 0.81
88.0193 C6H2N- 2 88.0193 -0.13
110.0412 C6H5FN- 2 110.0412 0.58
116.0142 C7H2NO- 3 116.0142 0.05
136.0204 C7H3FNO- 4 136.0204 -0.17
163.0296 C5H6FNO4- 2 163.0286 5.82
174.9766 C7H2ClF2O- 3 174.9768 -1.01
190.0419 C14H6O- 1 190.0424 -2.72
194.9829 C7H3ClF3O- 3 194.983 -0.72
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
68.9958 6426.2 22
84.9907 281123.1 999
85.9941 19735.3 70
88.0193 6974 24
110.0412 3369.4 11
116.0142 12014.6 42
136.0204 18939.6 67
163.0296 2219 7
174.9766 2259.3 8
190.0419 2574.5 9
194.9829 3295.3 11
//
