MassBank Record: EA014706



 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: EA014706
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.0794 MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791 MS$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$SPLASH: splash10-0fbl-4590000000-768616762632a4eb9196 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0227 C5H3+ 1 63.0229 -3.75 64.0307 C5H4+ 1 64.0308 -1.12 65.0386 C5H5+ 1 65.0386 -0.1 75.0226 C6H3+ 1 75.0229 -4.22 81.0335 C5H5O+ 1 81.0335 -0.14 91.0543 C7H7+ 1 91.0542 0.37 92.0256 C6H4O+ 1 92.0257 -0.72 93.0335 C6H5O+ 1 93.0335 0.09 94.0413 C6H6O+ 1 94.0413 -0.6 109.0285 C6H5O2+ 1 109.0284 1.05 110.0363 C6H6O2+ 1 110.0362 0.72 111.0439 C6H7O2+ 1 111.0441 -1.4 119.0493 C8H7O+ 1 119.0491 1.59 121.0283 C7H5O2+ 1 121.0284 -0.54 121.0396 C6H5N2O+ 1 121.0396 -0.41 130.065 C9H8N+ 1 130.0651 -1.27 131.049 C9H7O+ 1 131.0491 -1.38 141.0574 C10H7N+ 1 141.0573 0.49 146.0209 C6H3F3N+ 1 146.0212 -1.78 147.029 C6H4F3N+ 1 147.029 -0.04 158.0599 C10H8NO+ 1 158.06 -0.57 163.024 C6H4F3NO+ 1 163.0239 0.61 164.0318 C6H5F3NO+ 1 164.0318 -0.09 169.0526 C11H7NO+ 2 169.0522 2.22 179.0188 C6H4F3NO2+ 1 179.0189 -0.08 180.0384 C10H6F2O+ 2 180.0381 1.48 185.045 C9H6F3N+ 1 185.0447 1.48 186.0524 C9H7F3N+ 1 186.0525 -0.32 190.0463 C11H6F2N+ 1 190.0463 0.3 198.0525 C10H7F3N+ 1 198.0525 0.15 199.06 C10H8F3N+ 1 199.0603 -1.89 207.0488 C11H7F2NO+ 2 207.049 -1.02 208.057 C11H8F2NO+ 2 208.0568 0.64 209.045 C11H6F3N+ 1 209.0447 1.41 211.0597 C11H8F3N+ 1 211.0603 -3.1 218.0412 C12H6F2NO+ 1 218.0412 0.02 226.0474 C11H7F3NO+ 1 226.0474 0.02 226.0844 C12H11F3N+ 1 226.0838 2.7 227.0551 C11H8F3NO+ 2 227.0552 -0.57 235.0627 C15H9NO2+ 1 235.0628 -0.43 236.0671 C13H9F3N+ 1 236.0682 -4.58 238.0473 C12H7F3NO+ 2 238.0474 -0.52 254.0424 C12H7F3NO2+ 2 254.0423 0.16 256.0577 C12H9F3NO2+ 2 256.058 -1.09 264.0591 C11H11F3O4+ 2 264.0604 -4.71 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 63.0227 4969.3 14 64.0307 7572.4 21 65.0386 122753.1 347 75.0226 4257.7 12 81.0335 4703.3 13 91.0543 272948.1 773 92.0256 14929.5 42 93.0335 33637.3 95 94.0413 12336.5 34 109.0285 5089.2 14 110.0363 10040 28 111.0439 11000.9 31 119.0493 11466.5 32 121.0283 7631.9 21 121.0396 13343.5 37 130.065 10428.1 29 131.049 19068.9 54 141.0574 43913.9 124 146.0209 20475.5 57 147.029 56501.4 160 158.0599 35958.8 101 163.024 23204.7 65 164.0318 129372.3 366 169.0526 11012.3 31 179.0188 112728.4 319 180.0384 13509.7 38 185.045 7435.7 21 186.0524 8532.5 24 190.0463 21056.8 59 198.0525 39093.9 110 199.06 4151.4 11 207.0488 14768 41 208.057 7424.8 21 209.045 9139.7 25 211.0597 10243.9 29 218.0412 51040.4 144 226.0474 22974.8 65 226.0844 4065.4 11 227.0551 254226.5 720 235.0627 5760.6 16 236.0671 5661.6 16 238.0473 352677.1 999 254.0424 268637.9 760 256.0577 38554.5 109 264.0591 3412.1 9 //