ACCESSION: MSBNK-Eawag-EQ303202
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0fk9-0097000000-435191fe46a075001c02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0179 C4H3O+ 1 67.0178 1.03
68.9972 C3HO2+ 1 68.9971 1.8
76.0183 C5H2N+ 1 76.0182 1.11
78.034 C5H4N+ 1 78.0338 1.98
80.0133 C4H2NO+ 1 80.0131 3.12
104.0132 C6H2NO+ 1 104.0131 0.86
122.0236 C6H4NO2+ 1 122.0237 -0.45
164.9909 C6H4ClF2O+ 2 164.9913 -2.58
178.9871 C7H3ClF3+ 1 178.987 0.57
203.0135 C11H6ClNO+ 4 203.0132 1.36
206.9933 C6H6ClNO5+ 2 206.9929 1.88
209.0447 C11H6F3N+ 1 209.0447 0.17
217.0026 C10H5ClF3+ 1 217.0026 -0.23
220.9815 C8H4ClF2O3+ 2 220.9812 1.38
222.9769 C8H3ClF3O2+ 1 222.9768 0.46
224.0075 C11H5ClF2N+ 4 224.0073 0.85
229.9998 C12H5ClNO2+ 1 230.0003 -2.4
237.0401 C12H6F3NO+ 1 237.0396 2.15
252.0027 C12H3F3O3+ 3 252.0029 -0.6
264.0269 C13H5F3NO2+ 1 264.0267 0.72
272.0085 C12H6ClF3NO+ 1 272.0085 0.25
272.9926 C12H5ClF3O2+ 1 272.9925 0.56
279.9974 C13H5ClF2NO2+ 3 279.9971 0.79
300.0035 C13H6ClF3NO2+ 1 300.0034 0.38
343.9934 C14H6ClF3NO4+ 1 343.9932 0.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0179 830.5 3
68.9972 1160.9 5
76.0183 1135 5
78.034 4910.9 22
80.0133 806.3 3
104.0132 9068.6 42
122.0236 895.1 4
164.9909 725 3
178.9871 16082.6 75
203.0135 1424.3 6
206.9933 11598.9 54
209.0447 1370 6
217.0026 3867.6 18
220.9815 14319.6 66
222.9769 214179.1 999
224.0075 1599.1 7
229.9998 1309 6
237.0401 6177.7 28
252.0027 5376.7 25
264.0269 939.1 4
272.0085 5351 24
272.9926 1422.4 6
279.9974 18593.6 86
300.0035 164872.1 769
343.9934 88525.4 412
//
