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MassBank Record: LU038454

Haloxyfop; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

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

ACCESSION: LU038454
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 384
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5216
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5212

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$EXACT_MASS: 361.0329
CH$SMILES: CC(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O
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 95977-29-0
CH$LINK: CHEBI 365
CH$LINK: KEGG C04871
CH$LINK: PUBCHEM CID:50895
CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46140

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.614 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 360.0257
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0256
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14938298.46289
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 2.99.2

PK$SPLASH: splash10-0002-1920000000-7c05fefe2061041cfb0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.019 C4H3O- 2 67.0189 0.48
  69.0346 C4H5O- 2 69.0346 -0.46
  71.0139 C3H3O2- 2 71.0139 0.47
  95.0302 C6H4F- 2 95.0303 -0.64
  97.0296 C5H5O2- 3 97.0295 0.97
  108.0217 C6H4O2- 4 108.0217 0.2
  117.0345 C8H5O- 4 117.0346 -0.51
  156.0255 C10H3FN- 6 156.0255 0.08
  162.0172 C6H3F3NO- 3 162.0172 -0.34
  164.0144 C11H2NO- 5 164.0142 1.42
  168.0257 C11H3FN- 6 168.0255 1.43
  170.0223 C8H3F3N- 4 170.0223 0.19
  175.9718 C6HClF2NO- 4 175.972 -1.14
  176.032 C10H4F2N- 5 176.0317 1.37
  177.0157 C10H3F2O- 7 177.0157 -0.13
  179.9834 C6H2ClF3N- 3 179.9833 0.39
  184.0203 C11H3FNO- 7 184.0204 -0.7
  188.0315 C11H4F2N- 6 188.0317 -1.36
  195.9783 C6H2ClF3NO- 5 195.9782 0.02
  196.0374 C10H5F3N- 4 196.038 -2.63
  197.0219 C10H4F3O- 5 197.022 -0.33
  197.9938 C6H4ClF3NO- 7 197.9939 -0.49
  204.0266 C11H4F2NO- 6 204.0266 -0.25
  208.0375 C11H5F3N- 5 208.038 -2.18
  212.0154 C12H3FNO2- 5 212.0153 0.22
  214.0491 C10H7F3NO- 4 214.0485 2.63
  224.0329 C11H5F3NO- 6 224.0329 0.01
  232.0215 C12H4F2NO2- 5 232.0216 -0.31
  242.0432 C11H7F3NO2- 4 242.0434 -1.01
  252.0279 C12H5F3NO2- 5 252.0278 0.31
  253.0357 C12H6F3NO2- 4 253.0356 0.5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67.019 2849.6 3
  69.0346 16555.1 20
  71.0139 253677.2 319
  95.0302 3561.6 4
  97.0296 11768.4 14
  108.0217 333469.1 419
  117.0345 3867.8 4
  156.0255 8837.4 11
  162.0172 21660.3 27
  164.0144 1977.8 2
  168.0257 3872.6 4
  170.0223 84689.7 106
  175.9718 7839.1 9
  176.032 9921.2 12
  177.0157 7493.2 9
  179.9834 106246.1 133
  184.0203 37693.1 47
  188.0315 3071.5 3
  195.9783 793636.8 999
  196.0374 48041.1 60
  197.0219 36836.1 46
  197.9938 11169.2 14
  204.0266 76932.1 96
  208.0375 15021.7 18
  212.0154 10411.6 13
  214.0491 10455.3 13
  224.0329 66513.7 83
  232.0215 53768.2 67
  242.0432 4318.6 5
  252.0279 174698.6 219
  253.0357 14359.7 18
//

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