ACCESSION: MSBNK-Eawag-EQ303256
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0006-1900000000-0ac96d69a66a1c6b06ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9984 C3NO- 1 65.9985 -2.53
69.0346 C4H5O- 1 69.0346 -0.27
79.0191 C5H3O- 2 79.0189 1.92
95.0139 C5H3O2- 1 95.0139 -0.03
97.0295 C5H5O2- 1 97.0295 0.18
107.0138 C6H3O2- 1 107.0139 -0.77
110.0161 C9H2- 1 110.0162 -0.44
125.0244 C6H5O3- 1 125.0244 -0.22
134.0163 C11H2- 1 134.0162 0.46
137.0116 C6H3NO3- 1 137.0118 -1.76
139 C7HF2O- 2 139.0001 -0.68
154.0224 C11H3F- 1 154.0224 0.02
154.9707 C7HClFO- 1 154.9705 0.68
159.0064 C7H2F3O- 2 159.0063 0.42
172.9812 C7H3ClFO2- 1 172.9811 0.24
174.0285 C11H4F2- 1 174.0287 -0.89
174.9767 C7H2ClF2O- 1 174.9768 -0.64
194.9829 C7H3ClF3O- 1 194.983 -0.31
202.0235 C12H4F2O- 1 202.0236 -0.54
222.03 C12H5F3O- 1 222.0298 1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.9984 8761.1 3
69.0346 342657.2 124
79.0191 10940 3
95.0139 18824.2 6
97.0295 255384.8 92
107.0138 11070.4 4
110.0161 60288.3 21
125.0244 35783.1 13
134.0163 226496.5 82
137.0116 12774.6 4
139 35842.8 13
154.0224 158639.3 57
154.9707 169188.1 61
159.0064 311309.1 113
172.9812 47521.1 17
174.0285 19250.4 7
174.9767 1199491.5 436
182.0176 110954.5369 40
194.9829 2746022.4 999
202.0235 44838.4 16
222.03 64847.9 23
//
