ACCESSION: MSBNK-Eawag-EQ303204
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3032
CH$NAME: Acifluorfen
CH$NAME: 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H7ClF3NO5
CH$EXACT_MASS: 360.99648
CH$SMILES: Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F
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$LINK: PUBCHEM
CID:44073
CH$LINK: INCHIKEY
NUFNQYOELLVIPL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
40113
CH$LINK: COMPTOX
DTXSID0020022
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 12.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.0305
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0038
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00fr-1960000000-72299fc4ced8b0568174
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.42
52.0184 C3H2N+ 1 52.0182 3.55
53.0023 C3HO+ 1 53.0022 1.3
65.026 C4H3N+ 1 65.026 -0.62
67.0179 C4H3O+ 1 67.0178 0.88
67.0417 C4H5N+ 1 67.0417 0.59
68.9971 C3HO2+ 1 68.9971 -0.52
76.0182 C5H2N+ 1 76.0182 -0.2
77.0261 C5H3N+ 1 77.026 1.68
78.0339 C5H4N+ 1 78.0338 0.7
93.0209 C5H3NO+ 1 93.0209 -0.06
98.9842 CH4ClO3+ 1 98.9843 -1.19
104.0132 C6H2NO+ 1 104.0131 1.06
120.9808 C2FNO4+ 1 120.9806 1.68
122.0236 C6H4NO2+ 1 122.0237 -0.78
130.0225 C6H4F2O+ 2 130.0225 0.6
132.0182 C6H3F3+ 1 132.0181 0.63
140.0495 C10H6N+ 1 140.0495 0.03
142.9897 C6H4ClO2+ 1 142.9894 1.65
144.0178 C7H3F3+ 1 144.0181 -2.4
146.9808 C6H2ClF2+ 1 146.9808 0.34
158.0401 C10H5FN+ 1 158.0401 0.23
160.0128 C7H3F3O+ 2 160.0131 -1.32
162.9958 C6H5ClFO2+ 1 162.9957 0.66
164.9914 C6H4ClF2O+ 1 164.9913 0.39
166.9871 C6H3ClF3+ 1 166.987 0.37
174.9755 C7H2ClF2O+ 1 174.9757 -1.06
174.987 C6F3NO2+ 1 174.9876 -3.45
175.0182 C10H6ClN+ 3 175.0183 -0.68
176.0078 C7H3F3O2+ 3 176.008 -0.94
178.987 C7H3ClF3+ 1 178.987 0.17
182.0337 C10H5F3+ 1 182.0338 -0.69
189.0384 C11H5F2N+ 1 189.0385 -0.35
194.982 C7H3ClF3O+ 1 194.9819 0.44
203.0133 C11H6ClNO+ 3 203.0132 0.38
207.0416 C12H6F3+ 1 207.0416 0.04
208.0374 C11H5F3N+ 2 208.0369 2.4
209.0444 C11H6F3N+ 1 209.0447 -1.27
210.0286 C11H5F3O+ 2 210.0287 -0.29
217.0029 C10H5ClF3+ 1 217.0026 1.34
220.9812 C8H4ClF2O3+ 2 220.9812 0.34
222.9769 C8H3ClF3O2+ 1 222.9768 0.5
224.0074 C11H5ClF2N+ 4 224.0073 0.31
231.9963 C12H4ClFNO+ 3 231.996 1.31
237.04 C12H6F3NO+ 1 237.0396 1.73
252.0028 C12H3F3O3+ 3 252.0029 -0.32
272.9928 C12H5ClF3O2+ 1 272.9925 1.36
279.9971 C13H5ClF2NO2+ 3 279.9971 -0.1
300.0036 C13H6ClF3NO2+ 1 300.0034 0.88
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
51.023 1333.3 9
52.0184 735.7 5
53.0023 877.9 6
65.026 860.1 6
67.0179 1643.2 12
67.0417 1055.1 7
68.9971 1400.3 10
76.0182 8905.8 65
77.0261 938.8 6
78.0339 14039.6 103
93.0209 5626.6 41
98.9842 1045.9 7
104.0132 14881.2 109
120.9808 1033.3 7
122.0236 2929 21
130.0225 965.1 7
132.0182 30898.4 227
140.0495 5358.5 39
142.9897 6408.7 47
144.0178 1072.7 7
146.9808 1384.3 10
158.0401 735 5
160.0128 722.2 5
162.9958 2359.6 17
164.9914 14807.8 108
166.9871 33287.5 244
174.9755 2549.5 18
174.987 10282.4 75
175.0182 854.7 6
176.0078 3760.2 27
178.987 104026.4 765
182.0337 3643.5 26
189.0384 5963.9 43
194.982 9332.5 68
203.0133 3394.9 24
207.0416 3539.5 26
208.0374 2792.3 20
209.0444 1440.3 10
210.0286 1102.6 8
217.0029 6669.4 49
220.9812 15211.1 111
222.9769 135800.5 999
224.0074 1022 7
231.9963 1674.4 12
237.04 9029.9 66
252.0028 6939.6 51
272.9928 3475.5 25
279.9971 2961 21
300.0036 3155.3 23
//
