ACCESSION: MSBNK-LCSB-LU040402
RECORD_TITLE: Pyraflufen-ethyl; 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 404
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 9674
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9672
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyraflufen-ethyl
CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H13Cl2F3N2O4
CH$EXACT_MASS: 412.0204
CH$SMILES: CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl
CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
CH$LINK: CAS
129630-19-9
CH$LINK: CHEBI
81828
CH$LINK: KEGG
C18554
CH$LINK: PUBCHEM
CID:182951
CH$LINK: INCHIKEY
APTZNLHMIGJTEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
159109
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5800607.21875
MS$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$SPLASH: splash10-000i-0019000000-c4de1e1bea74387ac80a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9631 CClO+ 1 62.9632 -1.98
212.082 C14H12O2+ 4 212.0832 -5.5
223.9907 C10H4ClFNO2+ 12 223.9909 -0.91
225.0227 C10H7ClFN2O+ 14 225.0225 0.58
226.0305 C10H8ClFN2O+ 14 226.0304 0.67
253.0175 C11H7ClFN2O2+ 12 253.0175 0.35
254.0253 C11H8ClFN2O2+ 12 254.0253 0.25
268.9878 C11H7Cl2N2O2+ 10 268.9879 -0.57
275.0193 C11H7ClF3N2O+ 11 275.0194 -0.21
281.0484 C13H11ClFN2O2+ 5 281.0488 -1.32
288.9943 C11H8Cl2FN2O2+ 10 288.9941 0.45
303.0144 C12H7ClF3N2O2+ 10 303.0143 0.45
304.0222 C12H8ClF3N2O2+ 10 304.0221 0.32
310.9961 C11H8Cl2F3N2O+ 8 310.996 0.35
316.9898 C9H9Cl2F2N2O4+ 9 316.9902 -1.34
317.0248 C13H12Cl2FN2O2+ 5 317.0254 -1.9
325.9833 C11H7Cl2F3N2O2+ 5 325.9831 0.7
334.9998 C12H10Cl2FN2O4+ 6 334.9996 0.67
338.9911 C12H8Cl2F3N2O2+ 5 338.9909 0.43
354.0146 C13H11Cl2F3N2O2+ 3 354.0144 0.53
357.0017 C12H10Cl2F3N2O3+ 4 357.0015 0.46
363.0314 C14H14Cl2FN2O4+ 3 363.0309 1.42
366.986 C13H8Cl2F3N2O3+ 1 366.9859 0.37
367.0221 C14H12Cl2F3N2O2+ 2 367.0222 -0.31
371.0181 C13H12Cl2F3N2O3+ 1 371.0172 2.55
384.9967 C13H10Cl2F3N2O4+ 1 384.9964 0.68
413.028 C15H14Cl2F3N2O4+ 1 413.0277 0.75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
62.9631 4448 1
212.082 4296.8 1
223.9907 4135.7 1
225.0227 13627.7 4
226.0305 6624.5 1
253.0175 298780.8 89
254.0253 8370.5 2
268.9878 13629.1 4
275.0193 5551.9 1
281.0484 3542.4 1
288.9943 491245.2 147
303.0144 359385.6 107
304.0222 579423.2 173
310.9961 197490 59
316.9898 25379.7 7
317.0248 17012.3 5
325.9833 53969.2 16
334.9998 177429.2 53
338.9911 3332494 999
354.0146 12472 3
357.0017 95305.2 28
363.0314 55893.8 16
366.986 43824.2 13
367.0221 32924.5 9
371.0181 4873.5 1
384.9967 512046.6 153
413.028 207203.4 62
//
