ACCESSION: MSBNK-Eawag-EQ356256
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 277.1447
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0256
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$SPLASH: splash10-0aba-0900000000-5b64f421571300a93ba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.014 C3H3O2- 1 71.0139 2.49
  74.0037 C5N- 1 74.0036 1.59
  97.0297 C5H5O2- 2 97.0295 1.93
  108.0219 C6H4O2- 2 108.0217 1.78
  123.005 C7HF2- 1 123.0052 -1.14
  127.0192 C9H3O- 2 127.0189 1.75
  136.0192 C10H2N- 1 136.0193 -0.46
  156.0257 C10H3FN- 1 156.0255 1.6
  162.0172 C6H3F3NO- 1 162.0172 -0.2
  170.0226 C4H9ClNO4- 2 170.0226 0.48
  175.9724 C6HClF2NO- 2 175.972 1.98
  184.0205 C11H3FNO- 1 184.0204 0.51
  195.9785 C6H2ClF3NO- 1 195.9782 1.23
  204.0268 C11H4F2NO- 2 204.0266 0.91
  232.0218 C12H4F2NO2- 2 232.0216 1.21
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.014 6138.1 228
  74.0037 401.4 14
  97.0297 679.4 25
  108.0219 24094.3 895
  123.005 300.1 11
  127.0192 1851 68
  136.0192 1257.9 46
  156.0257 2986.5 110
  162.0172 443.4 16
  170.0226 10925.5 405
  175.9724 2058.8 76
  184.0205 2598.6 96
  195.9785 26884.7 999
  204.0268 1415 52
  232.0218 431.7 16
//