ACCESSION: EA014710
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 10774586
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.87
  91.0542 1 C7H7+ 91.0542 0.15
  93.0336 1 C6H5O+ 93.0335 0.85
  119.0491 1 C8H7O+ 119.0491 -0.01
  121.0284 1 C7H5O2+ 121.0284 -0.05
  147.0288 1 C6H4F3N+ 147.029 -1.8
  163.0247 1 C6H4F3NO+ 163.0239 4.79
  164.0317 1 C6H5F3NO+ 164.0318 -0.52
  179.0187 1 C6H4F3NO2+ 179.0189 -0.81
  213.0784 1 C13H11NO2+ 213.0784 -0.09
  226.0469 1 C11H7F3NO+ 226.0474 -2.19
  226.0839 1 C12H11F3N+ 226.0838 0.22
  227.0551 1 C11H8F3NO+ 227.0552 -0.48
  236.068 1 C13H9F3N+ 236.0682 -0.64
  238.0473 1 C12H7F3NO+ 238.0474 -0.65
  240.0619 1 C15H8F2N+ 240.0619 -0.22
  254.0424 1 C12H7F3NO2+ 254.0423 0.2
  254.0786 1 C13H11F3NO+ 254.0787 -0.61
  255.05 1 C12H8F3NO2+ 255.0502 -0.45
  256.0578 1 C12H9F3NO2+ 256.058 -0.74
  264.0624 1 C14H9F3NO+ 264.0631 -2.44
  282.0736 1 C14H11F3NO2+ 282.0736 -0.14
  328.0789 1 C15H13F3NO4+ 328.0791 -0.67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0385 11577.3 22
  91.0542 205420.1 403
  93.0336 5234.4 10
  119.0491 40907.6 80
  121.0284 14791.8 29
  147.0288 3371.7 6
  163.0247 2780 5
  164.0317 11493.3 22
  179.0187 7668.7 15
  213.0784 6203.1 12
  226.0469 2721.3 5
  226.0839 10870.3 21
  227.0551 59274.4 116
  236.068 4911.1 9
  238.0473 115380.9 226
  240.0619 3981.5 7
  254.0424 115495.5 226
  254.0786 220358.5 432
  255.05 220652.9 432
  256.0578 170890 335
  264.0624 5350.8 10
  282.0736 509190.7 999
  328.0789 53586.3 105
