ACCESSION: EA014711
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 60%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$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)}
  65.0386 1 C5H5+ 65.0386 -0.25
  91.0542 1 C7H7+ 91.0542 0.26
  92.0255 1 C6H4O+ 92.0257 -1.48
  93.0335 1 C6H5O+ 93.0335 0.09
  94.0413 1 C6H6O+ 94.0413 -0.07
  109.0283 1 C6H5O2+ 109.0284 -0.6
  111.044 1 C6H7O2+ 111.0441 -0.14
  119.0491 1 C8H7O+ 119.0491 0.07
  121.0285 1 C7H5O2+ 121.0284 0.37
  121.0648 1 C8H9O+ 121.0648 0.24
  141.0572 1 C10H7N+ 141.0573 -0.57
  146.0214 1 C6H3F3N+ 146.0212 1.57
  147.0289 1 C6H4F3N+ 147.029 -0.78
  158.0601 1 C10H8NO+ 158.06 0.69
  163.0238 1 C6H4F3NO+ 163.0239 -1.16
  164.0318 1 C6H5F3NO+ 164.0318 0.15
  167.0725 1 C12H9N+ 167.073 -2.58
  179.0189 1 C6H4F3NO2+ 179.0189 0.48
  186.0526 1 C9H7F3N+ 186.0525 0.43
  190.0465 1 C11H6F2N+ 190.0463 1.41
  198.0525 1 C10H7F3N+ 198.0525 -0.05
  210.0524 1 C11H7F3N+ 210.0525 -0.33
  211.0601 1 C11H8F3N+ 211.0603 -0.97
  213.0782 1 C13H11NO2+ 213.0784 -1.08
  218.0409 1 C12H6F2NO+ 218.0412 -1.5
  226.0472 1 C11H7F3NO+ 226.0474 -1.08
  226.0834 1 C12H11F3N+ 226.0838 -1.59
  227.0552 1 C11H8F3NO+ 227.0552 -0.26
  236.0682 1 C13H9F3N+ 236.0682 0.13
  238.0474 1 C12H7F3NO+ 238.0474 -0.23
  239.0553 1 C12H8F3NO+ 239.0552 0.04
  254.0423 1 C12H7F3NO2+ 254.0423 -0.16
  254.0784 1 C13H11F3NO+ 254.0787 -1.44
  255.05 1 C12H8F3NO2+ 255.0502 -0.45
  256.0578 1 C12H9F3NO2+ 256.058 -0.62
  264.0624 1 C14H9F3NO+ 264.0631 -2.48
  282.0735 1 C14H11F3NO2+ 282.0736 -0.39
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0386 42380.3 151
  91.0542 213960 766
  92.0255 3705.1 13
  93.0335 17445 62
  94.0413 2633.9 9
  109.0283 2705.2 9
  111.044 6546.6 23
  119.0491 27121.6 97
  121.0285 7830.3 28
  121.0648 3228.5 11
  141.0572 4114.1 14
  146.0214 3638 13
  147.0289 21734 77
  158.0601 5363.8 19
  163.0238 7944.5 28
  164.0318 37526.3 134
  167.0725 3413.7 12
  179.0189 39780.8 142
  186.0526 3373.7 12
  190.0465 2186.4 7
  198.0525 7333.1 26
  210.0524 4649.4 16
  211.0601 6153.3 22
  213.0782 4792.6 17
  218.0409 7855.4 28
  226.0472 7194.3 25
  226.0834 7576.3 27
  227.0552 177581.8 636
  236.0682 10641.1 38
  238.0474 278710.2 999
  239.0553 3213.6 11
  254.0423 186968.9 670
  254.0784 65586.8 235
  255.05 52949.4 189
  256.0578 109450.3 392
  264.0624 4158.3 14
  282.0735 62035.6 222
