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MassBank Record: EQ356254

Haloxyfop; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-

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

ACCESSION: EQ356254
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-1930000000-1d2dfde5c255db697191
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9885 NO3- 1 61.9884 2.96
  69.0347 C4H5O- 1 69.0346 1.91
  71.014 C3H3O2- 1 71.0139 2.35
  97.0296 C5H5O2- 2 97.0295 0.59
  108.0219 C6H4O2- 2 108.0217 1.69
  162.0178 C6H3F3NO- 1 162.0172 3.26
  170.0225 C4H9ClNO4- 2 170.0226 -0.35
  176.0317 C10H4F2N- 1 176.0317 0.06
  179.9837 C6H2ClF3N- 1 179.9833 1.75
  184.0205 C11H3FNO- 1 184.0204 0.24
  195.9785 C6H2ClF3NO- 1 195.9782 1.12
  196.0386 C10H5F3N- 1 196.038 3.23
  197.0224 C7H7ClF3N- 2 197.0225 -0.51
  204.0268 C11H4F2NO- 2 204.0266 1.01
  208.0381 C11H5F3N- 1 208.038 0.73
  212.0153 C12H3FNO2- 1 212.0153 0
  223.9736 C7H2ClF3NO2- 1 223.9732 2.17
  224.0335 C11H5F3NO- 1 224.0329 2.71
  232.0218 C12H4F2NO2- 2 232.0216 0.96
  242.0443 C11H7F3NO2- 1 242.0434 3.61
  252.0282 C12H5F3NO2- 1 252.0278 1.52
  253.0359 C12H6F3NO2- 1 253.0356 1.06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.9885 300.5 5
  69.0347 1330.3 23
  71.014 20083.3 358
  97.0296 558.6 9
  108.0219 20398.1 363
  162.0178 1783.7 31
  170.0225 5093.3 90
  176.0317 614.1 10
  179.9837 10158.1 181
  184.0205 2210.3 39
  195.9785 55988 999
  196.0386 3300.8 58
  197.0224 3188.1 56
  204.0268 3201.1 57
  208.0381 577.6 10
  212.0153 346.1 6
  223.9736 1834.4 32
  224.0335 5389.3 96
  232.0218 3444.2 61
  242.0443 467.3 8
  252.0282 20055.7 357
  253.0359 651.2 11
//

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