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MassBank Record: EQ356253

Haloxyfop; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

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

ACCESSION: EQ356253
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0uki-3590000000-dbf014a316d5943f60fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9884 NO3- 1 61.9884 0.86
  71.014 C3H3O2- 1 71.0139 2.49
  108.0219 C6H4O2- 2 108.0217 1.69
  162.0175 C6H3F3NO- 1 162.0172 2.02
  170.022 C8H3F3N- 2 170.0223 -1.75
  179.9837 C6H2ClF3N- 1 179.9833 1.81
  184.0209 C11H3FNO- 2 184.0204 2.47
  195.9785 C6H2ClF3NO- 1 195.9782 1.28
  196.0383 C10H5F3N- 1 196.038 1.9
  197.9943 C6H4ClF3NO- 2 197.9939 1.87
  204.0265 C11H4F2NO- 2 204.0266 -0.95
  208.0379 C11H5F3N- 1 208.038 -0.18
  223.9734 C7H2ClF3NO2- 1 223.9732 1.23
  224.0334 C11H5F3NO- 1 224.0329 2.4
  242.0438 C11H7F3NO2- 1 242.0434 1.54
  252.0282 C12H5F3NO2- 1 252.0278 1.52
  253.0361 C12H6F3NO2- 1 253.0356 1.89
  288.005 C12H6ClF3NO2- 2 288.0045 1.76
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.9884 444.7 8
  71.014 34310.8 645
  108.0219 9048.3 170
  162.0175 3743.6 70
  170.022 501.9 9
  179.9837 19591.3 368
  184.0209 411.7 7
  195.9785 16278.9 306
  196.0383 1672.1 31
  197.9943 3874.2 72
  204.0265 576.7 10
  208.0379 1469.9 27
  223.9734 2547.2 47
  224.0334 3773.7 70
  242.0438 576.1 10
  252.0282 53139.5 999
  253.0361 2339.8 43
  288.005 33986.6 638
//

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