MassBank Record: EA014756



 Fluazifop; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014756
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 147

CH$NAME: Fluazifop CH$NAME: 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12F3NO4 CH$EXACT_MASS: 327.0724 CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: PUBCHEM CID:91701 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82803
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.0639 MS$FOCUSED_ION: PRECURSOR_M/Z 326.0646 MS$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 1.3.1
PK$SPLASH: splash10-0a4i-0930000000-3b252e5c5a4709dc83c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0216 C6H4O2- 1 108.0217 -0.81 158.0414 C10H5FN- 1 158.0412 1.64 160.0376 C7H5F3N- 1 160.038 -2.05 162.0172 C6H3F3NO- 1 162.0172 0.11 164.0317 C9H4F2N- 1 164.0317 -0.18 166.0301 C11H4NO- 1 166.0298 1.76 170.0412 C11H5FN- 1 170.0412 0.11 178.0474 C10H6F2N- 1 178.0474 0.23 184.0385 C9H5F3N- 1 184.038 3.11 186.0356 C11H5FNO- 2 186.0361 -2.29 190.0467 C11H6F2N- 2 190.0474 -3.73 198.0538 C10H7F3N- 1 198.0536 1.07 206.042 C11H6F2NO- 2 206.0423 -1.43 210.0535 C11H7F3N- 1 210.0536 -0.32 212.0328 C10H5F3NO- 1 212.0329 -0.25 226.0483 C11H7F3NO- 2 226.0485 -1.07 253.0351 C12H6F3NO2- 2 253.0356 -1.94 254.0292 C14H4F2N2O- 2 254.0297 -2 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 108.0216 576363.7 999 158.0414 62950.1 109 160.0376 20620 35 162.0172 141172.6 244 164.0317 19992.8 34 166.0301 20345 35 170.0412 15689 27 178.0474 119585 207 184.0385 19930.5 34 186.0356 56636 98 190.0467 12848.3 22 198.0538 47499.3 82 206.042 214989.6 372 210.0535 15106.6 26 212.0328 32441.7 56 226.0483 79009 136 253.0351 103377.5 179 254.0292 18131.7 31 //