ACCESSION: MSBNK-LCSB-LU038402
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 30; 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 9776
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9774
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.650 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4067899.78125
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$SPLASH: splash10-014i-1129000000-65bd49704a9c4580532e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 2 91.0542 0.84
  98.9842 CH4ClO3+ 1 98.9843 -1.31
  109.0053 C3H6ClO2+ 2 109.0051 1.53
  119.0492 C8H7O+ 4 119.0491 0.76
  121.0284 C7H5O2+ 4 121.0284 0.32
  127.0156 C3H8ClO3+ 2 127.0156 -0.72
  128.0196 C4H7ClF2+ 2 128.0199 -2.28
  155.0469 C5H12ClO3+ 2 155.0469 -0.45
  156.0499 C6H11ClF2+ 2 156.0512 -7.94
  197.9935 C6H4ClF3NO+ 7 197.9928 3.49
  260.045 C12H10ClF3N+ 6 260.0448 0.57
  288.0043 C12H6ClF3NO2+ 4 288.0034 3.26
  288.0399 C13H10ClF3NO+ 5 288.0398 0.68
  289.0114 C12H7ClF3NO2+ 5 289.0112 0.78
  290.0193 C12H8ClF3NO2+ 5 290.019 1.06
  298.0242 C14H8ClF3NO+ 4 298.0241 0.19
  316.035 C14H10ClF3NO2+ 2 316.0347 1.04
  362.0403 C15H12ClF3NO4+ 1 362.0401 0.29
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0543 163364 165
  98.9842 45309.6 45
  109.0053 3705.4 3
  119.0492 41845.8 42
  121.0284 51463.5 52
  127.0156 47847.2 48
  128.0196 7931.6 8
  155.0469 19256.7 19
  156.0499 11473.1 11
  197.9935 5038.3 5
  260.045 7561.1 7
  288.0043 12785.6 12
  288.0399 148980.2 151
  289.0114 90721.9 92
  290.0193 20887 21
  298.0242 2459.3 2
  316.035 984147.2 999
  362.0403 80799.9 82
//