MassBank Record: EA014760



 Fluazifop; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014760
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0udi-0090000000-56a270112c66e23c76a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0138 C3H3O2- 1 71.0139 -0.89 108.0216 C6H4O2- 1 108.0217 -0.91 198.0528 C10H7F3N- 1 198.0536 -3.98 199.025 C9H4F3NO- 1 199.025 -0.29 206.0419 C11H6F2NO- 2 206.0423 -1.86 210.0534 C11H7F3N- 1 210.0536 -1.04 212.0327 C10H5F3NO- 2 212.0329 -1 226.0483 C11H7F3NO- 2 226.0485 -1.07 234.0375 C12H6F2NO2- 2 234.0372 1.42 253.0357 C12H6F3NO2- 2 253.0356 0.43 254.0433 C12H7F3NO2- 2 254.0434 -0.5 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 71.0138 22410.7 13 108.0216 58254.5 33 198.0528 21351.1 12 199.025 41393.1 24 206.0419 57458.8 33 210.0534 42205.4 24 212.0327 66321.4 38 226.0483 423615.9 246 234.0375 26819.2 15 253.0357 43246.1 25 254.0433 1718584.4 999 //