ACCESSION: MSBNK-Eawag-EQ356257
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0ab9-1900000000-75bb78066c8db07dbfe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.9989 C4F- 1 66.999 -0.03
  71.014 C3H3O2- 1 71.0139 2.07
  73.0086 C6H- 1 73.0084 2.83
  74.0038 C5N- 1 74.0036 2.53
  108.0218 C6H4O2- 2 108.0217 1.5
  109.0085 C9H- 1 109.0084 1.34
  110.0037 C8N- 1 110.0036 0.52
  123.0054 C7HF2- 1 123.0052 1.87
  127.019 C9H3O- 2 127.0189 0.72
  136.0194 C10H2N- 1 136.0193 0.79
  156.0258 C10H3FN- 1 156.0255 1.92
  170.0224 C8H3F3N- 2 170.0223 0.31
  175.972 C6HClF2NO- 1 175.972 0.16
  195.9786 C6H2ClF3NO- 1 195.9782 1.94
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  66.9989 550.3 79
  71.014 599.5 86
  73.0086 1576.4 226
  74.0038 682.8 98
  108.0218 6944.7 999
  109.0085 716.2 103
  110.0037 712.2 102
  123.0054 1243.6 178
  127.019 3460.2 497
  136.0194 3034.9 436
  156.0258 1320.6 189
  170.0224 2984.1 429
  175.972 411.2 59
  195.9786 1643.7 236
//