MassBank Record: EA014763



 Fluazifop; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014763
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0a4i-0910000000-01bcfaaca55a0b5d4ea5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0215 C6H4O2- 1 108.0217 -1.65 138.0346 C10H4N- 1 138.0349 -2.48 142.0111 C6H2F2NO- 1 142.011 0.4 158.041 C10H5FN- 1 158.0412 -0.96 162.0171 C6H3F3NO- 1 162.0172 -1 164.0315 C9H4F2N- 1 164.0317 -1.46 166.0293 C11H4NO- 1 166.0298 -3.36 178.0469 C10H6F2N- 1 178.0474 -2.75 184.0376 C9H5F3N- 1 184.038 -2.16 186.036 C11H5FNO- 1 186.0361 -0.25 206.0422 C11H6F2NO- 1 206.0423 -0.41 226.0474 C14H6F2N- 2 226.0474 0.09 253.0354 C12H6F3NO2- 2 253.0356 -0.84 254.0292 C14H4F2N2O- 2 254.0297 -2.04 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 108.0215 168147.4 999 138.0346 12998.6 77 142.0111 13496.1 80 158.041 24102.1 143 162.0171 57843.5 343 164.0315 13417.9 79 166.0293 10073.1 59 178.0469 14598.7 86 184.0376 5851.3 34 186.036 11015.2 65 206.0422 22159.7 131 226.0474 7884.7 46 253.0354 9233.7 54 254.0292 13231.8 78 //