MassBank Record: EA014761



 Fluazifop; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014761
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0pdi-0490000000-a4c3f94820be838efe8e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0215 C6H4O2- 1 108.0217 -1.93 150.0347 C11H4N- 1 150.0349 -1.35 160.0374 C7H5F3N- 1 160.038 -3.23 162.0172 C6H3F3NO- 1 162.0172 -0.32 170.0416 C11H5FN- 2 170.0412 2.7 178.0474 C10H6F2N- 1 178.0474 0.17 184.0377 C9H5F3N- 1 184.038 -1.29 190.0474 C11H6F2N- 1 190.0474 -0.05 198.0535 C10H7F3N- 1 198.0536 -0.74 199.025 C9H4F3NO- 1 199.025 -0.34 200.032 C9H5F3NO- 2 200.0329 -4.16 206.0421 C11H6F2NO- 2 206.0423 -0.99 210.0536 C11H7F3N- 1 210.0536 -0.08 212.0328 C10H5F3NO- 1 212.0329 -0.34 226.0484 C11H7F3NO- 2 226.0485 -0.45 234.0368 C12H6F2NO2- 2 234.0372 -1.96 253.0352 C12H6F3NO2- 2 253.0356 -1.71 254.0433 C12H7F3NO2- 2 254.0434 -0.38 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 108.0215 234068.5 785 150.0347 22203.3 74 160.0374 11974.8 40 162.0172 40330 135 170.0416 12688.1 42 178.0474 24222.3 81 184.0377 23123 77 190.0474 19607.7 65 198.0535 88365.4 296 199.025 55961.6 187 200.032 13572.2 45 206.0421 232162.1 779 210.0536 49313.1 165 212.0328 55021.4 184 226.0484 297660.4 999 234.0368 34221.8 114 253.0352 97840.8 328 254.0433 257380 863 //