ACCESSION: MSBNK-LCSB-LU038452
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 5280
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5279
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.614 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 25621816.76172
MS$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$SPLASH: splash10-000i-1090000000-b005d1c1486b70bf0974
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0139 C3H3O2- 2 71.0139 0.15
108.0215 C6H4O2- 3 108.0217 -1.92
162.0172 C6H3F3NO- 3 162.0172 -0.16
179.9833 C6H2ClF3N- 4 179.9833 0.05
195.9777 C6H2ClF3NO- 4 195.9782 -2.63
197.9938 C6H4ClF3NO- 7 197.9939 -0.34
208.0378 C11H5F3N- 4 208.038 -0.86
213.0722 C14H10FO- 1 213.0721 0.25
224.0326 C11H5F3NO- 6 224.0329 -1.14
232.0212 C12H4F2NO2- 6 232.0216 -1.76
242.0431 C11H7F3NO2- 4 242.0434 -1.39
252.0278 C12H5F3NO2- 5 252.0278 0.01
253.0352 C12H6F3NO2- 5 253.0356 -1.73
280.0588 C14H9F3NO2- 2 280.0591 -1.07
288.0044 C12H6ClF3NO2- 5 288.0045 -0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
71.0139 736371.3 138
108.0215 27524.1 5
162.0172 26626.6 5
179.9833 101077.9 19
195.9777 64927.8 12
197.9938 27325 5
208.0378 7686.3 1
213.0722 8488.1 1
224.0326 23255.5 4
232.0212 8770.2 1
242.0431 6033.8 1
252.0278 672844.9 126
253.0352 7894 1
280.0588 13245.3 2
288.0044 5299821 999
//