ACCESSION: MSBNK-Eawag-EQ356258
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00di-9600000000-ef9caa2dd09ed8bddaac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.999 C4F- 1 66.999 0.72
  71.014 C3H3O2- 1 71.0139 2.63
  73.0086 C6H- 1 73.0084 3.37
  74.0038 C5N- 1 74.0036 2.26
  108.0218 C6H4O2- 2 108.0217 1.04
  109.0084 C9H- 1 109.0084 -0.03
  110.0037 C8N- 1 110.0036 1.16
  123.0052 C7HF2- 1 123.0052 -0.24
  127.0191 C9H3O- 2 127.0189 1.51
  136.0194 C10H2N- 1 136.0193 0.79
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  66.999 1594.1 576
  71.014 413.3 149
  73.0086 2760.3 999
  74.0038 2086.2 755
  108.0218 705.7 255
  109.0084 693.7 251
  110.0037 1428.4 516
  123.0052 335 121
  127.0191 1488.5 538
  136.0194 501.1 181
//