ACCESSION: MSBNK-Eawag-EQ303251
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 15; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 315.9994
MS$FOCUSED_ION: PRECURSOR_M/Z 359.9892
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: splash10-014i-0209000000-e0ae2e76a9ed3a665f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.95
95.0139 C5H3O2- 2 95.0139 0.5
111.0088 C5H3O3- 2 111.0088 0.29
122.001 C6H2O3- 2 122.0009 0.64
123.0089 C6H3O3- 2 123.0088 1.24
137.0118 C6H3NO3- 1 137.0118 -0.23
138.02 C6H4NO3- 1 138.0197 2.42
139.0038 C6H3O4- 2 139.0037 0.56
194.983 C7H3ClF3O- 1 194.983 -0.16
198.0297 C10H5F3O- 1 198.0298 -0.6
210.0178 C10H3F3NO- 1 210.0172 2.94
210.03 C11H5F3O- 1 210.0298 0.77
222.03 C12H5F3O- 1 222.0298 0.82
226.0249 C11H5F3O2- 1 226.0247 0.87
240.0405 C12H6N3O3- 1 240.0415 -4.19
244.9988 C11H5ClF3O- 1 244.9987 0.57
250.025 C13H5F3O2- 1 250.0247 0.99
258.0064 C12H6ClF3O- 1 258.0065 -0.18
263.0199 C13H4F3NO2- 1 263.02 -0.42
269.994 C12H4ClF3NO- 1 269.9939 0.52
280.0233 C13H5F3NO3- 1 280.0227 2.07
286.0015 C13H6ClF3O2- 1 286.0014 0.24
297.989 C13H4ClF3NO2- 1 297.9888 0.69
298.9967 C13H5ClF3NO2- 1 298.9966 0.14
301.9967 C13H6ClF3O3- 1 301.9963 1.37
315.9993 C13H6ClF3NO3- 1 315.9994 -0.34
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.9986 27174.8 1
95.0139 409082.4 20
111.0088 90194.7 4
122.001 712459.8 34
123.0089 172067.4 8
137.0118 386053.3 18
138.02 51693.2 2
139.0038 67143.4 3
194.983 4243405.6 208
198.0297 172143 8
210.0178 23188.6 1
210.03 32389.6 1
222.03 108304.4 5
226.0249 56371.9 2
240.0405 40498.3 1
244.9988 27588.8 1
250.025 47972.8 2
258.0064 31280.6 1
263.0199 37498.4 1
269.994 30717.3 1
280.0233 57016.4 2
286.0015 1041162.5 51
297.989 29305.6 1
298.9967 35359.2 1
301.9967 44257.8 2
315.9993 20355515.8 999
//
