ACCESSION: MSBNK-Eawag-EQ303255
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 315.9994
MS$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: splash10-0006-0900000000-acce9cd35c0b6ecbfe72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 0.04
69.0346 C4H5O- 1 69.0346 0.02
79.0191 C5H3O- 2 79.0189 1.79
95.0139 C5H3O2- 2 95.0139 0.81
97.0295 C5H5O2- 1 97.0295 0.38
107.0139 C6H3O2- 2 107.0139 -0.03
110.0164 C9H2- 1 110.0162 1.74
125.0245 C6H5O3- 1 125.0244 0.26
134.0163 C11H2- 1 134.0162 0.46
137.0119 C6H3NO3- 1 137.0118 0.43
139.0001 C7HF2O- 2 139.0001 0.04
154.0224 C11H3F- 1 154.0224 -0.17
154.9707 C7HClFO- 1 154.9705 0.94
158.0172 C10H3FO- 2 158.0173 -0.96
159.0063 C7H2F3O- 2 159.0063 -0.33
172.9808 C7H3ClFO2- 2 172.9811 -1.61
174.0288 C11H4F2- 1 174.0287 1
174.9767 C7H2ClF2O- 1 174.9768 -0.47
182.0174 C12H3FO- 2 182.0173 0.1
194.983 C7H3ClF3O- 1 194.983 0.1
202.0238 C12H4F2O- 2 202.0236 0.99
222.0298 C12H5F3O- 1 222.0298 0.05
284.9937 C13H5ClF3O2- 1 284.9936 0.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.9985 15332 2
69.0346 378689.7 54
79.0191 12747.7 1
95.0139 31189.4 4
97.0295 306510.8 44
107.0139 50606.5 7
110.0164 11732 1
125.0245 129458.3 18
134.0163 75856.9 10
137.0119 108011.1 15
139.0001 18237.2 2
154.0224 63677.8 9
154.9707 58734 8
158.0172 10514 1
159.0063 300300.9 43
172.9808 34323.7 4
174.0288 30940.9 4
174.9767 1447952.1 209
182.0174 134801.7 19
194.983 6916366.9 999
202.0238 129974 18
222.0298 479692.6 69
284.9937 12004.4 1
//
