ACCESSION: EA014713
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  63.0229 1 C5H3+ 63.0229 -0.74
  64.0308 1 C5H4+ 64.0308 0.13
  65.0386 1 C5H5+ 65.0386 -0.41
  75.0229 1 C6H3+ 75.0229 0.05
  77.0385 1 C6H5+ 77.0386 -0.73
  78.0338 1 C5H4N+ 78.0338 -0.84
  81.0335 1 C5H5O+ 81.0335 -0.39
  91.0542 1 C7H7+ 91.0542 -0.07
  92.0256 1 C6H4O+ 92.0257 -0.28
  93.0335 1 C6H5O+ 93.0335 -0.44
  94.0413 1 C6H6O+ 94.0413 -0.28
  103.0542 1 C8H7+ 103.0542 -0.26
  104.013 1 C6H2NO+ 104.0131 -1.15
  109.0284 1 C6H5O2+ 109.0284 -0.15
  110.0363 1 C6H6O2+ 110.0362 0.45
  120.0442 1 C7H6NO+ 120.0444 -1.5
  121.0396 1 C6H5N2O+ 121.0396 -0.41
  126.0149 1 C6H2F2N+ 126.015 -0.33
  127.0227 1 C6H3F2N+ 127.0228 -0.68
  130.0651 1 C9H8N+ 130.0651 -0.43
  131.0491 1 C9H7O+ 131.0491 -0.24
  133.0448 1 C9H6F+ 133.0448 0.11
  140.0494 1 C10H6N+ 140.0495 -0.9
  141.0573 1 C10H7N+ 141.0573 -0.22
  144.0253 1 C6H4F2NO+ 144.0255 -1.92
  145.0333 1 C6H5F2NO+ 145.0334 -0.56
  146.0212 1 C6H3F3N+ 146.0212 -0.14
  147.029 1 C6H4F3N+ 147.029 -0.24
  151.0351 1 C9H5F2+ 151.0354 -1.61
  152.0431 1 C9H6F2+ 152.0432 -0.97
  158.06 1 C10H8NO+ 158.06 0
  159.0479 1 C10H6FN+ 159.0479 0.01
  163.0239 1 C6H4F3NO+ 163.0239 -0.06
  164.0318 1 C6H5F3NO+ 164.0318 -0.09
  167.0727 1 C12H9N+ 167.073 -1.26
  168.0444 1 C11H6NO+ 168.0444 -0.18
  169.052 1 C11H7NO+ 169.0522 -1.1
  177.0585 1 C10H8FNO+ 177.0584 0.15
  178.0461 1 C10H6F2N+ 178.0463 -0.91
  179.0188 1 C6H4F3NO2+ 179.0189 -0.3
  180.0381 1 C10H6F2O+ 180.0381 -0.35
  185.0447 1 C9H6F3N+ 185.0447 -0.14
  186.052 1 C9H7F3N+ 186.0525 -2.8
  187.0431 1 C11H6FNO+ 187.0428 1.59
  188.0506 1 C11H7FNO+ 188.0506 -0.26
  190.0462 1 C11H6F2N+ 190.0463 -0.27
  191.0419 1 C10H5F2N2+ 191.0415 1.72
  198.0524 1 C10H7F3N+ 198.0525 -0.61
  199.0365 1 C10H6F3O+ 199.0365 -0.33
  206.0409 1 C14H5FN+ 206.0401 4.01
  207.049 1 C11H7F2NO+ 207.049 -0.3
  208.0569 1 C11H8F2NO+ 208.0568 0.35
  209.0446 1 C11H6F3N+ 209.0447 -0.17
  210.0523 1 C11H7F3N+ 210.0525 -1.05
  211.0602 1 C11H8F3N+ 211.0603 -0.83
  218.0411 1 C12H6F2NO+ 218.0412 -0.4
  226.0474 1 C11H7F3NO+ 226.0474 -0.24
  227.0552 1 C11H8F3NO+ 227.0552 -0.35
  235.0599 1 C13H8F3N+ 235.0603 -1.81
  238.0472 1 C12H7F3NO+ 238.0474 -0.82
  254.0422 1 C12H7F3NO2+ 254.0423 -0.71
  256.0572 1 C12H9F3NO2+ 256.058 -3.12
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  63.0229 3791.6 47
  64.0308 4519.1 56
  65.0386 67587.7 837
  75.0229 4446 55
  77.0385 3055.5 37
  78.0338 1370 16
  81.0335 3574.1 44
  91.0542 76807.6 952
  92.0256 9518.5 117
  93.0335 3587.8 44
  94.0413 9171.3 113
  103.0542 2934.1 36
  104.013 3210.1 39
  109.0284 3716.5 46
  110.0363 4127.1 51
  120.0442 1820.5 22
  121.0396 4502.2 55
  126.0149 5356.3 66
  127.0227 10417.6 129
  130.0651 9435.4 116
  131.0491 26019.8 322
  133.0448 2504.1 31
  140.0494 4049.9 50
  141.0573 42414.5 525
  144.0253 1579.3 19
  145.0333 3269.3 40
  146.0212 25970.1 321
  147.029 32801.7 406
  151.0351 1612.5 19
  152.0431 3465.3 42
  158.06 24692 306
  159.0479 2053.7 25
  163.0239 6059.5 75
  164.0318 73204.9 907
  167.0727 2158.6 26
  168.0444 12738.5 157
  169.052 5852.3 72
  177.0585 1540.4 19
  178.0461 1335.6 16
  179.0188 53565 663
  180.0381 11133.1 138
  185.0447 3095 38
  186.052 1773.7 21
  187.0431 2118.6 26
  188.0506 8172.4 101
  190.0462 17222.9 213
  191.0419 2330.4 28
  198.0524 22630.4 280
  199.0365 2720.6 33
  206.0409 2242.7 27
  207.049 5079.2 62
  208.0569 4203.8 52
  209.0446 6566.4 81
  210.0523 7156.3 88
  211.0602 4713.5 58
  218.0411 21986.1 272
  226.0474 12544.2 155
  227.0552 40218.7 498
  235.0599 2446.4 30
  238.0472 52270.7 647
  254.0422 80590.1 999
  256.0572 1633.1 20
