ACCESSION: EA014707
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  63.023 1 C5H3+ 63.0229 1.8
  64.0308 1 C5H4+ 64.0308 1.23
  65.0386 1 C5H5+ 65.0386 -0.41
  75.0229 1 C6H3+ 75.0229 -0.35
  77.0386 1 C6H5+ 77.0386 0.17
  78.0335 1 C5H4N+ 78.0338 -4.3
  81.0331 1 C5H5O+ 81.0335 -4.95
  91.0542 1 C7H7+ 91.0542 -0.29
  92.0256 1 C6H4O+ 92.0257 -0.18
  93.0332 1 C6H5O+ 93.0335 -2.59
  94.0413 1 C6H6O+ 94.0413 -0.39
  103.0541 1 C8H7+ 103.0542 -1.52
  104.0131 1 C6H2NO+ 104.0131 0.29
  109.0283 1 C6H5O2+ 109.0284 -1.15
  110.0359 1 C6H6O2+ 110.0362 -2.82
  111.0437 1 C6H7O2+ 111.0441 -3.2
  119.0491 1 C8H7O+ 119.0491 -0.01
  120.0438 1 C7H6NO+ 120.0444 -4.58
  121.0279 1 C7H5O2+ 121.0284 -4.01
  121.0393 1 C6H5N2O+ 121.0396 -2.8
  126.0147 1 C6H2F2N+ 126.015 -2.24
  127.0229 1 C6H3F2N+ 127.0228 0.73
  130.0651 1 C9H8N+ 130.0651 -0.27
  131.0491 1 C9H7O+ 131.0491 -0.39
  133.0452 1 C9H6F+ 133.0448 2.97
  140.0495 1 C10H6N+ 140.0495 0.1
  141.0572 1 C10H7N+ 141.0573 -0.43
  142.0423 1 C7H7FO2+ 142.0425 -1.33
  145.033 1 C6H5F2NO+ 145.0334 -2.42
  146.0211 1 C6H3F3N+ 146.0212 -0.55
  147.029 1 C6H4F3N+ 147.029 -0.38
  148.0369 1 C6H5F3N+ 148.0369 0
  151.0357 1 C9H5F2+ 151.0354 1.83
  152.0437 1 C9H6F2+ 152.0432 3.43
  158.06 1 C10H8NO+ 158.06 -0.51
  159.0478 1 C10H6FN+ 159.0479 -0.31
  163.0241 1 C6H4F3NO+ 163.0239 0.92
  164.0317 1 C6H5F3NO+ 164.0318 -0.46
  168.0441 1 C11H6NO+ 168.0444 -1.61
  169.0519 1 C11H7NO+ 169.0522 -1.86
  177.0584 1 C10H8FNO+ 177.0584 -0.36
  178.0471 1 C10H6F2N+ 178.0463 4.37
  179.0188 1 C6H4F3NO2+ 179.0189 -0.25
  180.0383 1 C10H6F2O+ 180.0381 0.93
  185.0456 1 C9H6F3N+ 185.0447 4.78
  187.0423 1 C11H6FNO+ 187.0428 -2.8
  188.0508 1 C11H7FNO+ 188.0506 1.02
  190.0462 1 C11H6F2N+ 190.0463 -0.59
  198.0523 1 C10H7F3N+ 198.0525 -0.86
  199.0359 1 C10H6F3O+ 199.0365 -3.3
  199.0605 1 C10H8F3N+ 199.0603 0.98
  206.0398 1 C14H5FN+ 206.0401 -1.33
  207.049 1 C11H7F2NO+ 207.049 -0.1
  208.0573 1 C11H8F2NO+ 208.0568 1.94
  209.0445 1 C11H6F3N+ 209.0447 -0.93
  210.0526 1 C11H7F3N+ 210.0525 0.28
  211.0605 1 C11H8F3N+ 211.0603 0.92
  218.0413 1 C12H6F2NO+ 218.0412 0.66
  226.0472 1 C11H7F3NO+ 226.0474 -0.82
  227.0549 1 C11H8F3NO+ 227.0552 -1.41
  235.0621 1 C15H9NO2+ 235.0628 -2.89
  238.0472 1 C12H7F3NO+ 238.0474 -1.03
  254.0422 1 C12H7F3NO2+ 254.0423 -0.55
  256.0592 1 C12H9F3NO2+ 256.058 4.65
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  63.023 7562.8 42
  64.0308 10453.5 59
  65.0386 132680.3 752
  75.0229 13700.8 77
  77.0386 8107.1 45
  78.0335 5176.3 29
  81.0331 5866 33
  91.0542 144583.9 820
  92.0256 20418.7 115
  93.0332 10068.5 57
  94.0413 19230.5 109
  103.0541 5121.4 29
  104.0131 6026.5 34
  109.0283 8189.5 46
  110.0359 7113.3 40
  111.0437 5463.4 30
  119.0491 2891 16
  120.0438 8155.4 46
  121.0279 3516.3 19
  121.0393 9131.4 51
  126.0147 9754.1 55
  127.0229 18497.5 104
  130.0651 21648.5 122
  131.0491 57414.9 325
  133.0452 5447.6 30
  140.0495 8365.2 47
  141.0572 84840.4 481
  142.0423 3011.5 17
  145.033 8224.9 46
  146.0211 42134 239
  147.029 65210.6 370
  148.0369 4681 26
  151.0357 4447.6 25
  152.0437 5897.9 33
  158.06 49276.2 279
  159.0478 6293.8 35
  163.0241 12009.7 68
  164.0317 142780.6 810
  168.0441 18213.4 103
  169.0519 8646.2 49
  177.0584 4910.6 27
  178.0471 7461.9 42
  179.0188 98089.2 556
  180.0383 18702.1 106
  185.0456 11014.2 62
  187.0423 5495.1 31
  188.0508 16713 94
  190.0462 28160.8 159
  198.0523 41966.4 238
  199.0359 3607.9 20
  199.0605 3457.5 19
  206.0398 4453.5 25
  207.049 14682.1 83
  208.0573 8686.4 49
  209.0445 23767.1 134
  210.0526 15272 86
  211.0605 8638.5 49
  218.0413 42935.4 243
  226.0472 23479.5 133
  227.0549 82917.6 470
  235.0621 4756.3 26
  238.0472 110968.6 629
  254.0422 176067.6 999
  256.0592 5130.6 29
