ACCESSION: MSBNK-LCSB-LU038455
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 5186
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5184
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 20854866.18359
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$SPLASH: splash10-052b-1900000000-8df2bbec6edccf1afc12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.019 C4H3O- 2 67.0189 1.39
  69.0345 C4H5O- 2 69.0346 -0.79
  71.0139 C3H3O2- 2 71.0139 0.36
  95.0303 C6H4F- 2 95.0303 0.56
  97.0296 C5H5O2- 3 97.0295 0.57
  108.0217 C6H4O2- 4 108.0217 0.2
  126.035 C9H4N- 4 126.0349 0.76
  127.0189 C9H3O- 5 127.0189 -0.07
  136.0193 C10H2N- 4 136.0193 -0.13
  142.0111 C6H2F2NO- 3 142.011 0.71
  147.0248 C9H4FO- 7 147.0252 -2.31
  150.0161 C8H2F2N- 4 150.0161 0.03
  156.0256 C10H3FN- 6 156.0255 0.37
  162.0168 C6H3F3NO- 4 162.0172 -2.32
  164.0142 C11H2NO- 5 164.0142 0.21
  168.0257 C11H3FN- 6 168.0255 1.16
  170.0223 C8H3F3N- 4 170.0223 0.19
  175.972 C6HClF2NO- 3 175.972 0.16
  176.0317 C10H4F2N- 5 176.0317 -0.19
  177.0159 C10H3F2O- 7 177.0157 0.81
  179.9832 C6H2ClF3N- 4 179.9833 -0.8
  182.0246 C11H4NO2- 5 182.0248 -0.89
  184.0203 C11H3FNO- 7 184.0204 -0.62
  188.0314 C11H4F2N- 6 188.0317 -1.52
  195.9782 C6H2ClF3NO- 5 195.9782 -0.22
  197.022 C10H4F3O- 6 197.022 0.14
  204.0266 C11H4F2NO- 6 204.0266 -0.1
  208.0381 C11H5F3N- 4 208.038 0.75
  212.015 C12H3FNO2- 6 212.0153 -1.57
  214.0491 C10H7F3NO- 4 214.0485 2.48
  224.033 C11H5F3NO- 5 224.0329 0.35
  232.0216 C12H4F2NO2- 5 232.0216 0.22
  252.0278 C12H5F3NO2- 5 252.0278 0.19
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.019 5647.3 6
  69.0345 20479.5 23
  71.0139 166903.9 188
  95.0303 3812.8 4
  97.0296 14432.4 16
  108.0217 487575.1 551
  126.035 3487.8 3
  127.0189 9952 11
  136.0193 7732.3 8
  142.0111 6488 7
  147.0248 3157.3 3
  150.0161 2615.7 2
  156.0256 40766.2 46
  162.0168 16245.1 18
  164.0142 13037.8 14
  168.0257 7711.7 8
  170.0223 195723.6 221
  175.972 45191.7 51
  176.0317 19185.8 21
  177.0159 32341.8 36
  179.9832 12459.7 14
  182.0246 5627.1 6
  184.0203 61035.3 68
  188.0314 4711.2 5
  195.9782 884001.6 999
  197.022 34647.9 39
  204.0266 59978.2 67
  208.0381 5081.5 5
  212.015 18179.2 20
  214.0491 4769.8 5
  224.033 21029.9 23
  232.0216 23662.2 26
  252.0278 31512.2 35
//