ACCESSION: EA014712
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  64.0308 1 C5H4+ 64.0308 0.76
  65.0386 1 C5H5+ 65.0386 -0.25
  75.0231 1 C6H3+ 75.0229 2.58
  77.0384 1 C6H5+ 77.0386 -1.9
  81.0336 1 C5H5O+ 81.0335 0.73
  91.0543 1 C7H7+ 91.0542 0.37
  92.0257 1 C6H4O+ 92.0257 0.37
  93.0335 1 C6H5O+ 93.0335 -0.01
  94.0414 1 C6H6O+ 94.0413 0.89
  109.0287 1 C6H5O2+ 109.0284 2.97
  110.0362 1 C6H6O2+ 110.0362 -0.37
  111.0439 1 C6H7O2+ 111.0441 -1.67
  119.0492 1 C8H7O+ 119.0491 0.58
  121.0284 1 C7H5O2+ 121.0284 -0.38
  121.0396 1 C6H5N2O+ 121.0396 0.01
  121.0645 1 C8H9O+ 121.0648 -1.99
  131.0491 1 C9H7O+ 131.0491 -0.54
  141.0573 1 C10H7N+ 141.0573 0.21
  142.0419 1 C7H7FO2+ 142.0425 -4.01
  144.026 1 C6H4F2NO+ 144.0255 3.15
  146.0212 1 C6H3F3N+ 146.0212 0.14
  147.029 1 C6H4F3N+ 147.029 -0.17
  152.0439 1 C9H6F2+ 152.0432 4.42
  158.0601 1 C10H8NO+ 158.06 0.31
  163.024 1 C6H4F3NO+ 163.0239 0.06
  164.0318 1 C6H5F3NO+ 164.0318 0.4
  167.0725 1 C12H9N+ 167.073 -2.76
  168.0446 1 C11H6NO+ 168.0444 1.01
  169.0524 1 C11H7NO+ 169.0522 1.09
  179.0189 1 C6H4F3NO2+ 179.0189 0.09
  180.0381 1 C10H6F2O+ 180.0381 -0.01
  185.0453 1 C9H6F3N+ 185.0447 3.05
  188.0507 1 C11H7FNO+ 188.0506 0.27
  190.0462 1 C11H6F2N+ 190.0463 -0.22
  191.041 1 C10H5F2N2+ 191.0415 -2.83
  198.0524 1 C10H7F3N+ 198.0525 -0.46
  199.0596 1 C10H8F3N+ 199.0603 -3.49
  207.0493 1 C11H7F2NO+ 207.049 1.3
  208.0564 1 C11H8F2NO+ 208.0568 -1.95
  209.0448 1 C11H6F3N+ 209.0447 0.45
  210.0523 1 C11H7F3N+ 210.0525 -0.91
  211.0607 1 C11H8F3N+ 211.0603 1.54
  218.0412 1 C12H6F2NO+ 218.0412 0.2
  226.0473 1 C11H7F3NO+ 226.0474 -0.69
  227.0552 1 C11H8F3NO+ 227.0552 -0.26
  236.068 1 C13H9F3N+ 236.0682 -0.47
  238.0474 1 C12H7F3NO+ 238.0474 -0.19
  254.0423 1 C12H7F3NO2+ 254.0423 -0.23
  256.0578 1 C12H9F3NO2+ 256.058 -0.66
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  64.0308 3474.8 17
  65.0386 73486.3 377
  75.0231 2772.2 14
  77.0384 2183.2 11
  81.0336 2374.2 12
  91.0543 149647.2 767
  92.0257 12161.3 62
  93.0335 11604.1 59
  94.0414 6401.4 32
  109.0287 3278.1 16
  110.0362 2897.4 14
  111.0439 5651.5 28
  119.0492 8337.5 42
  121.0284 4437.4 22
  121.0396 5433.6 27
  121.0645 2984.1 15
  131.0491 9934.5 50
  141.0573 26793.3 137
  142.0419 1739 8
  144.026 2270.4 11
  146.0212 13918.9 71
  147.029 31960.5 163
  152.0439 2154.9 11
  158.0601 22218.2 113
  163.024 11696.2 60
  164.0318 70490.5 361
  167.0725 3066.3 15
  168.0446 4039.3 20
  169.0524 6205.3 31
  179.0189 60434 310
  180.0381 5551.8 28
  185.0453 2744.3 14
  188.0507 6682.5 34
  190.0462 14431.9 74
  191.041 2901 14
  198.0524 21567.2 110
  199.0596 2771.1 14
  207.0493 5977.6 30
  208.0564 5125.5 26
  209.0448 4368.1 22
  210.0523 11657.6 59
  211.0607 6833.2 35
  218.0412 31717.3 162
  226.0473 11468.8 58
  227.0552 135250.3 693
  236.068 3589.4 18
  238.0474 194711.5 999
  254.0423 149528.8 767
  256.0578 27172.4 139
