ACCESSION: MSBNK-Eawag-EQ356203
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000f-6291000000-0e37f97538e73b01e3ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.91
  55.0179 C3H3O+ 1 55.0178 1.07
  60.0807 C3H10N+ 1 60.0808 -0.59
  65.0386 C5H5+ 1 65.0386 0.67
  67.0543 C5H7+ 1 67.0542 0.65
  73.0284 C3H5O2+ 1 73.0284 -0.08
  91.0543 C7H7+ 1 91.0542 0.92
  92.0258 C6H4O+ 2 92.0257 1.02
  92.062 C7H8+ 1 92.0621 -0.34
  93.0336 C6H5O+ 2 93.0335 1.17
  93.07 C7H9+ 1 93.0699 1.22
  94.0415 C6H6O+ 2 94.0413 1.64
  95.0493 C6H7O+ 2 95.0491 1.35
  98.9843 CH4ClO3+ 1 98.9843 -0.99
  101.0598 C5H9O2+ 1 101.0597 1.23
  109.0283 C6H5O2+ 1 109.0284 -1.34
  109.0649 C7H9O+ 2 109.0648 1.45
  111.0442 C6H7O2+ 2 111.0441 0.85
  119.0493 C8H7O+ 2 119.0491 1.25
  119.0605 C7H7N2+ 1 119.0604 1.14
  120.0571 C8H8O+ 2 120.057 1.45
  121.0285 C7H5O2+ 2 121.0284 0.94
  121.0648 C8H9O+ 2 121.0648 0.4
  125.0599 C7H9O2+ 2 125.0597 1.79
  135.0441 C8H7O2+ 2 135.0441 0.62
  137.0599 C8H9O2+ 2 137.0597 1.71
  177.9869 C6HF3O3+ 4 177.9872 -1.74
  181.9982 C6H4ClF3N+ 2 181.9979 1.77
  192.0213 C10H7ClNO+ 4 192.0211 1.42
  196.0137 C7H6ClF3N+ 2 196.0135 1.08
  197.993 C6H4ClF3NO+ 2 197.9928 0.8
  209.9934 C7H4ClF3NO+ 1 209.9928 2.75
  212.009 C7H6ClF3NO+ 2 212.0085 2.58
  219.0056 C9H5ClF3N+ 2 219.0057 -0.61
  219.0449 C12H8FO3+ 4 219.0452 -1.36
  220.0137 C9H6ClF3N+ 2 220.0135 0.92
  224.068 C12H9F3N+ 1 224.0682 -0.49
  225.0762 C12H10F3N+ 1 225.076 1.04
  226.0478 C11H7F3NO+ 1 226.0474 1.75
  232.0142 C10H6ClF3N+ 2 232.0135 2.72
  235.0605 C13H8F3N+ 1 235.0603 0.62
  238.0471 C12H7F3NO+ 2 238.0474 -1.15
  245.0217 C11H7ClF3N+ 2 245.0214 1.46
  247.0397 C13H10ClNO2+ 3 247.0395 1.1
  248.0086 C10H6ClF3NO+ 2 248.0085 0.68
  248.0277 C13H6F2O3+ 3 248.028 -0.98
  252.0029 C12H3F3O3+ 4 252.0029 0.2
  252.0634 C13H9F3NO+ 1 252.0631 1.29
  253.071 C13H10F3NO+ 1 253.0709 0.47
  254.0426 C12H7F3NO2+ 1 254.0423 1.06
  260.0087 C11H6ClF3NO+ 2 260.0085 1.11
  260.0451 C12H10ClF3N+ 2 260.0448 1.05
  261.0166 C11H7ClF3NO+ 2 261.0163 1.27
  268.0334 C13H9ClF2NO+ 3 268.0335 -0.61
  270.0294 C13H8ClF3N+ 1 270.0292 0.64
  272.0087 C15H3F3O2+ 2 272.008 2.85
  273.0163 C12H7ClF3NO+ 3 273.0163 0.23
  274.0242 C12H8ClF3NO+ 3 274.0241 0.43
  280.058 C14H9F3NO2+ 1 280.058 0.18
  286.996 C12H5ClF3NO2+ 2 286.9955 1.46
  288.0038 C12H6ClF3NO2+ 2 288.0034 1.61
  288.0399 C13H10ClF3NO+ 1 288.0398 0.65
  289.0114 C12H7ClF3NO2+ 3 289.0112 0.72
  290.0192 C12H8ClF3NO2+ 3 290.019 0.8
  298.0243 C14H8ClF3NO+ 1 298.0241 0.76
  301.012 C13H7ClF3NO2+ 1 301.0112 2.52
  302.0197 C13H8ClF3NO2+ 1 302.019 2.16
  316.0351 C14H10ClF3NO2+ 1 316.0347 1.21
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  51.0229 1993.4 2
  55.0179 5015.8 5
  60.0807 1652.9 1
  65.0386 42354.5 50
  67.0543 2937.3 3
  73.0284 4457.8 5
  91.0543 838287.4 999
  92.0258 2682.4 3
  92.062 2105.6 2
  93.0336 9259.7 11
  93.07 870 1
  94.0415 4789.1 5
  95.0493 2517 2
  98.9843 4880.1 5
  101.0598 2435.9 2
  109.0283 3100.8 3
  109.0649 13420.5 15
  111.0442 25152.4 29
  119.0493 119222.5 142
  119.0605 14636 17
  120.0571 13607.3 16
  121.0285 104186.9 124
  121.0648 6023.1 7
  125.0599 848 1
  135.0441 2042.9 2
  137.0599 2322.7 2
  177.9869 1005.2 1
  181.9982 3193.9 3
  192.0213 1688.3 2
  196.0137 843.6 1
  197.993 23523.8 28
  209.9934 3181.9 3
  212.009 1788.5 2
  219.0056 3277.5 3
  219.0449 6138.5 7
  220.0137 7751.1 9
  224.068 1746.7 2
  225.0762 2072.4 2
  226.0478 10553.3 12
  232.0142 13817.5 16
  235.0605 5105.9 6
  238.0471 919.7 1
  245.0217 3811.7 4
  247.0397 40372.4 48
  248.0086 3776 4
  248.0277 7143.2 8
  252.0029 1694.5 2
  252.0634 13494 16
  253.071 3726.2 4
  254.0426 6025.4 7
  260.0087 2221.4 2
  260.0451 39876.6 47
  261.0166 22667.8 27
  268.0334 3198.8 3
  270.0294 14089.3 16
  272.0087 287184.7 342
  273.0163 4010.5 4
  274.0242 4125 4
  280.058 5286 6
  286.996 1010.1 1
  288.0038 217092 258
  288.0399 335257 399
  289.0114 150866.6 179
  290.0192 39722.2 47
  298.0243 14750.9 17
  301.012 3939.7 4
  302.0197 949.5 1
  316.0351 268983.5 320
//