ACCESSION: MSBNK-Eawag-EQ356204
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3562

CH$NAME: Haloxyfop
CH$NAME: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁ClF₃NO₄
CH$EXACT_MASS: 361.03287
CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
CH$LINK: CAS 69806-34-4
CH$LINK: CHEBI 365
CH$LINK: KEGG C04871
CH$LINK: PUBCHEM CID:50895
CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46140
CH$LINK: COMPTOX DTXSID7042019

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2839
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-006x-7190000000-1397c41dda9c523024a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 1.07
  55.0543 C4H7+ 1 55.0542 1.15
  63.023 C5H3+ 1 63.0229 0.53
  64.0309 C5H4+ 1 64.0308 1.69
  65.0386 C5H5+ 1 65.0386 0.98
  67.0543 C5H7+ 1 67.0542 0.8
  69.0335 C4H5O+ 1 69.0335 0.56
  69.07 C5H9+ 1 69.0699 1.21
  73.0285 C3H5O2+ 1 73.0284 1.02
  75.0229 C6H3+ 1 75.0229 0.05
  77.0386 C6H5+ 1 77.0386 0.82
  79.0543 C6H7+ 1 79.0542 1.05
  81.0336 C5H5O+ 2 81.0335 1.22
  81.07 C6H9+ 1 81.0699 1.27
  83.0492 C5H7O+ 1 83.0491 0.47
  91.0543 C7H7+ 1 91.0542 1.03
  92.0257 C6H4O+ 2 92.0257 0.58
  92.0621 C7H8+ 1 92.0621 0.31
  93.0336 C6H5O+ 2 93.0335 0.95
  93.07 C7H9+ 1 93.0699 0.89
  94.0414 C6H6O+ 2 94.0413 1.1
  95.0492 C6H7O+ 2 95.0491 0.83
  98.9843 CH4ClO3+ 1 98.9843 -0.08
  101.0599 C5H9O2+ 1 101.0597 2.12
  105.0338 C4H8ClN+ 2 105.034 -1.7
  105.0448 C6H5N2+ 1 105.0447 0.34
  107.0494 C7H7O+ 2 107.0491 2.32
  109.0286 C6H5O2+ 2 109.0284 1.51
  109.0649 C7H9O+ 2 109.0648 1.27
  111.0442 C6H7O2+ 2 111.0441 0.85
  119.0368 C7H5NO+ 1 119.0366 2.22
  119.0493 C8H7O+ 2 119.0491 1.25
  119.0605 C7H7N2+ 1 119.0604 0.97
  120.0571 C8H8O+ 2 120.057 1.2
  121.0285 C7H5O2+ 2 121.0284 1.03
  121.0398 C6H5N2O+ 2 121.0396 1.25
  121.0649 C8H9O+ 2 121.0648 0.82
  137.0599 C8H9O2+ 2 137.0597 1.34
  169.9742 C5H2ClF3O+ 1 169.9741 0.95
  175.0185 C10H6ClN+ 3 175.0183 0.92
  177.9869 C6H3ClF2NO+ 4 177.9866 1.61
  178.0466 C10H6F2N+ 2 178.0463 2.01
  179.9824 C6H2ClF3N+ 1 179.9822 0.68
  181.9981 C6H4ClF3N+ 2 181.9979 1
  184.0759 C12H10NO+ 2 184.0757 1.36
  189.0389 C11H5F2N+ 2 189.0385 2.4
  192.0213 C10H7ClNO+ 3 192.0211 0.95
  195.006 C7H5ClF3N+ 2 195.0057 1.47
  196.9854 C6H3ClF3NO+ 2 196.985 2.25
  197.993 C6H4ClF3NO+ 2 197.9928 1.1
  198.0532 C10H7F3N+ 1 198.0525 3.48
  199.0368 C7H9ClF3N+ 2 199.037 -1.22
  203.0135 C11H6ClNO+ 4 203.0132 1.27
  205.9985 C8H4ClF3N+ 1 205.9979 2.97
  206.0414 C11H6F2NO+ 2 206.0412 0.79
  208.0371 C7H11ClNO4+ 2 208.0371 -0.01
  209.045 C7H12ClNO4+ 2 209.0449 0.4
  212.0086 C7H6ClF3NO+ 2 212.0085 0.7
  212.0706 C13H10NO2+ 1 212.0706 -0.12
  216.0257 C12H4F2NO+ 2 216.0255 0.9
  219.0061 C9H5ClF3N+ 2 219.0057 1.9
  219.045 C12H8FO3+ 4 219.0452 -0.95
  220.014 C9H6ClF3N+ 2 220.0135 2.19
  220.0325 C12H8ClFN+ 4 220.0324 0.45
  221.0242 C11H6FO4+ 4 221.0245 -1.24
  222.0119 C11H6ClFNO+ 4 222.0116 1.1
  224.0074 C11H5ClF2N+ 4 224.0073 0.58
  224.0681 C12H9F3N+ 1 224.0682 -0.22
  225.0763 C12H10F3N+ 1 225.076 1.44
  226.0476 C11H7F3NO+ 1 226.0474 0.95
  232.014 C10H6ClF3N+ 2 232.0135 2.08
  234.0527 C13H7F3N+ 1 234.0525 0.9
  235.0029 C11H6ClNO3+ 2 235.0031 -0.78
  235.0606 C13H8F3N+ 1 235.0603 0.91
  237.04 C12H6F3NO+ 1 237.0396 1.52
  238.0482 C12H7F3NO+ 1 238.0474 3.13
  243.0058 C11H5ClF3N+ 2 243.0057 0.32
  244.0138 C11H6ClF3N+ 2 244.0135 1.2
  245.0217 C11H7ClF3N+ 2 245.0214 1.29
  246.031 C13H9ClNO2+ 1 246.0316 -2.37
  247.0398 C13H8FO4+ 3 247.0401 -1.27
  248.0278 C13H6F2O3+ 3 248.028 -0.65
  252.0027 C12H3F3O3+ 4 252.0029 -0.87
  252.0634 C13H9F3NO+ 1 252.0631 1.17
  253.0348 C12H6F3NO2+ 1 253.0345 1.29
  253.0713 C13H10F3NO+ 1 253.0709 1.78
  254.0426 C12H7F3NO2+ 1 254.0423 1.14
  260.0086 C11H6ClF3NO+ 2 260.0085 0.76
  260.0451 C12H10ClF3N+ 2 260.0448 1.2
  261.0166 C11H7ClF3NO+ 2 261.0163 1.16
  268.0338 C13H9ClF2NO+ 3 268.0335 1.18
  269.0201 C13H7ClF3N+ 1 269.0214 -4.77
  270.0294 C13H8ClF3N+ 1 270.0292 0.75
  272.0088 C15H3F3O2+ 2 272.008 2.96
  274.0247 C12H8ClF3NO+ 2 274.0241 2.22
  280.0583 C14H9F3NO2+ 1 280.058 1.18
  288.0037 C12H6ClF3NO2+ 2 288.0034 1.09
  288.0388 C13H10ClF3NO+ 1 288.0398 -3.27
  289.0115 C12H7ClF3NO2+ 3 289.0112 0.96
  290.0192 C12H8ClF3NO2+ 3 290.019 0.8
  298.0248 C14H8ClF3NO+ 1 298.0241 2.41
  301.0114 C13H7ClF3NO2+ 1 301.0112 0.69
  316.0349 C14H10ClF3NO2+ 1 316.0347 0.74
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  53.0386 1862.5 2
  55.0179 8332.7 10
  55.0543 2875.6 3
  63.023 3901.2 4
  64.0309 1886.2 2
  65.0386 153407.8 187
  67.0543 4744.1 5
  69.0335 1962 2
  69.07 1002 1
  73.0285 6108.6 7
  75.0229 9616.7 11
  77.0386 1712.6 2
  79.0543 3032.4 3
  81.0336 4877.5 5
  81.07 2861.7 3
  83.0492 1063.6 1
  91.0543 819067.6 999
  92.0257 16933.5 20
  92.0621 7308.4 8
  93.0336 8606.8 10
  93.07 3465.9 4
  94.0414 9560.1 11
  95.0492 3476.1 4
  98.9843 4008.6 4
  101.0599 1509.3 1
  105.0338 969.3 1
  105.0448 1679.3 2
  107.0494 990.2 1
  109.0286 14635.4 17
  109.0649 12063.2 14
  111.0442 24641.3 30
  119.0368 4017.5 4
  119.0493 45535.2 55
  119.0605 10411.3 12
  120.0571 14628.5 17
  121.0285 46834 57
  121.0398 3506.9 4
  121.0649 10227.5 12
  137.0599 992 1
  169.9742 1957.1 2
  175.0185 5088.2 6
  177.9869 2373.2 2
  178.0466 1060.7 1
  179.9824 1983.1 2
  181.9981 4569.7 5
  184.0759 889.4 1
  189.0389 2815.3 3
  192.0213 9411.8 11
  195.006 1832.7 2
  196.9854 1608.9 1
  197.993 47324.7 57
  198.0532 3593.2 4
  199.0368 6727.8 8
  203.0135 5651.4 6
  205.9985 3387.8 4
  206.0414 7651.2 9
  208.0371 3253.4 3
  209.045 39733.8 48
  212.0086 4111.7 5
  212.0706 3524.7 4
  216.0257 24729 30
  219.0061 8563 10
  219.045 4127.6 5
  220.014 10424.8 12
  220.0325 1793.2 2
  221.0242 912.4 1
  222.0119 3178.4 3
  224.0074 3707.2 4
  224.0681 3011.7 3
  225.0763 3546.8 4
  226.0476 50882.6 62
  232.014 25698.9 31
  234.0527 998.4 1
  235.0029 3978.7 4
  235.0606 10932.9 13
  237.04 20095.4 24
  238.0482 2407.9 2
  243.0058 1760.8 2
  244.0138 8139.2 9
  245.0217 12003.7 14
  246.031 11637 14
  247.0398 10963 13
  248.0278 4485.8 5
  252.0027 19930.2 24
  252.0634 10587.9 12
  253.0348 865.7 1
  253.0713 2377.6 2
  254.0426 19261.1 23
  260.0086 4997.8 6
  260.0451 15406.5 18
  261.0166 46780.7 57
  268.0338 1044.9 1
  269.0201 2466.6 3
  270.0294 9909.1 12
  272.0088 474308.9 578
  274.0247 1750.7 2
  280.0583 2596.6 3
  288.0037 355477.5 433
  288.0388 38842 47
  289.0115 19916.9 24
  290.0192 11769.2 14
  298.0248 5154 6
  301.0114 1025.7 1
  316.0349 9819 11
//