ACCESSION: MSBNK-Eawag-EQ303205
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0059-1910000000-fb24acfb053c8e942e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.2
53.0023 C3HO+ 1 53.0022 2.43
57.0137 C3H2F+ 1 57.0135 2.72
65.026 C4H3N+ 1 65.026 -0.16
65.0386 C5H5+ 1 65.0386 0.05
67.0178 C4H3O+ 1 67.0178 -1.06
68.9945 CF3+ 1 68.9947 -2.62
68.9971 C3HO2+ 1 68.9971 0.21
75.0228 C6H3+ 1 75.0229 -1.42
76.0182 C5H2N+ 1 76.0182 -0.34
77.0259 C5H3N+ 1 77.026 -1.18
78.0338 C5H4N+ 1 78.0338 -0.2
80.013 C4H2NO+ 1 80.0131 -1.25
93.0208 C5H3NO+ 1 93.0209 -0.81
98.0363 C5H6O2+ 1 98.0362 0.6
98.984 CH4ClO3+ 1 98.9843 -3.01
104.0132 C6H2NO+ 1 104.0131 0.96
116.99 C5H3ClF+ 1 116.9902 -1.82
120.0183 C5H3F3+ 1 120.0181 1.12
120.9807 C2FNO4+ 1 120.9806 0.93
122.0237 C6H4NO2+ 1 122.0237 0.7
132.0182 C6H3F3+ 1 132.0181 0.63
140.0494 C10H6N+ 1 140.0495 -0.4
142.9894 C6H4ClO2+ 1 142.9894 -0.02
144.0182 C7H3F3+ 1 144.0181 0.58
146.9806 C6H2ClF2+ 1 146.9808 -0.89
158.0398 C10H5FN+ 1 158.0401 -1.48
158.9807 C7H2ClF2+ 1 158.9808 -0.13
159.0162 C5H5NO5+ 1 159.0162 -0.4
160.0129 C7H3F3O+ 2 160.0131 -1.19
161.0209 C7H4F3O+ 2 161.0209 0.46
162.9957 C6H5ClFO2+ 1 162.9957 0.54
164.9913 C6H4ClF2O+ 1 164.9913 0.03
166.987 C6H3ClF3+ 1 166.987 0.19
169.0326 C11H4FN+ 2 169.0322 2.08
174.9755 C7H2ClF2O+ 1 174.9757 -0.72
174.987 C6F3NO2+ 1 174.9876 -3.22
176.0081 C7H3F3O2+ 3 176.008 0.54
178.987 C7H3ClF3+ 1 178.987 0.23
182.034 C10H5F3+ 1 182.0338 1.23
189.0385 C11H5F2N+ 1 189.0385 0.49
194.9819 C7H3ClF3O+ 1 194.9819 0.08
207.0418 C12H6F3+ 1 207.0416 1.01
209.045 C11H6F3N+ 1 209.0447 1.27
210.0285 C11H5F3O+ 3 210.0287 -0.77
217.003 C10H5ClF3+ 1 217.0026 1.48
220.9816 C8H4ClF2O3+ 2 220.9812 1.88
222.9769 C8H3ClF3O2+ 1 222.9768 0.32
224.9914 C11H4ClF2O+ 2 224.9913 0.47
237.0397 C12H6F3NO+ 1 237.0396 0.3
252.0022 C12H5ClF2NO+ 3 252.0022 0.06
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
51.0231 764.4 8
53.0023 3508.9 37
57.0137 960.4 10
65.026 696.9 7
65.0386 3205.1 34
67.0178 1306.8 14
68.9945 1383.8 14
68.9971 1810.9 19
75.0228 1097.9 11
76.0182 11295.6 121
77.0259 1763.9 19
78.0338 5644.8 60
80.013 1487.8 16
93.0208 2978.4 32
98.0363 899.1 9
98.984 1035.6 11
104.0132 9162.6 98
116.99 990.6 10
120.0183 872 9
120.9807 1119 12
122.0237 912.7 9
132.0182 71480.9 770
140.0494 9329.1 100
142.9894 4425.3 47
144.0182 2880 31
146.9806 7344.2 79
158.0398 1409.6 15
158.9807 2744.2 29
159.0162 3594 38
160.0129 711.4 7
161.0209 1365.5 14
162.9957 1701 18
164.9913 11964.5 128
166.987 33570.6 361
169.0326 755.4 8
174.9755 3778.1 40
174.987 20886.3 225
176.0081 10665.9 114
178.987 92688.9 999
182.034 6510.5 70
189.0385 8650.5 93
194.9819 10222.7 110
207.0418 8270.2 89
209.045 1133.5 12
210.0285 1638.8 17
217.003 5053.4 54
220.9816 5050.3 54
222.9769 35140.1 378
224.9914 830.4 8
237.0397 1756.3 18
252.0022 1196.4 12
//
