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MassBank Record: EQ356255

Haloxyfop; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ356255
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0002-1900000000-4610af2a94cc681d5689
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9884 NO3- 1 61.9884 0.22
  69.0347 C4H5O- 1 69.0346 1.18
  71.014 C3H3O2- 1 71.0139 2.35
  97.0294 C5H5O2- 1 97.0295 -0.96
  108.0219 C6H4O2- 2 108.0217 1.69
  136.019 C10H2N- 1 136.0193 -1.93
  156.0258 C10H3FN- 1 156.0255 1.92
  162.0177 C6H3F3NO- 1 162.0172 2.83
  170.0226 C4H9ClNO4- 2 170.0226 0.01
  175.9722 C6HClF2NO- 1 175.972 1.02
  176.0314 C10H4F2N- 1 176.0317 -1.64
  179.9836 C6H2ClF3N- 1 179.9833 1.58
  184.0208 C11H3FNO- 2 184.0204 2.09
  195.9785 C6H2ClF3NO- 1 195.9782 1.12
  197.0223 C7H7ClF3N- 2 197.0225 -0.81
  204.0268 C11H4F2NO- 2 204.0266 1.01
  212.0157 C12H3FNO2- 2 212.0153 1.93
  224.0333 C11H5F3NO- 1 224.0329 1.73
  232.0216 C12H4F2NO2- 3 232.0216 0.05
  252.0283 C12H5F3NO2- 1 252.0278 1.84
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.9884 423.7 7
  69.0347 2120.5 35
  71.014 12139.5 202
  97.0294 409.2 6
  108.0219 26802.7 447
  136.019 376.3 6
  156.0258 2582.2 43
  162.0177 651.4 10
  170.0226 11285.4 188
  175.9722 2045 34
  176.0314 1457.6 24
  179.9836 683.1 11
  184.0208 4172.3 69
  195.9785 59890.5 999
  197.0223 1476.6 24
  204.0268 4369.5 72
  212.0157 723.7 12
  224.0333 752.4 12
  232.0216 2101.5 35
  252.0283 2913.5 48
//

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