ACCESSION: MSBNK-LCSB-LU025505
RECORD_TITLE: Flufenacet; 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 255
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 9375
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9373
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flufenacet
CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13F4N3O2S
CH$EXACT_MASS: 363.0665
CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
CH$LINK: CAS
142459-58-3
CH$LINK: CHEBI
81920
CH$LINK: KEGG
C18731
CH$LINK: PUBCHEM
CID:86429
CH$LINK: INCHIKEY
IANUJLZYFUDJIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77944
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 17.908 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5418591.1875
MS$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$SPLASH: splash10-00fr-1900000000-a070da9cfae296029305
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.34
74.0153 C6H2+ 3 74.0151 2.84
83.0292 C5H4F+ 3 83.0292 0.87
91.0542 C7H7+ 3 91.0542 -0.51
95.0491 C6H7O+ 5 95.0491 -0.62
96.0369 C6H5F+ 3 96.037 -0.61
97.0449 C6H6F+ 3 97.0448 0.92
104.0495 C7H6N+ 2 104.0495 -0.2
105.0448 C6H5N2+ 2 105.0447 0.75
109.0449 C7H6F+ 3 109.0448 0.73
110.0402 C6H5FN+ 3 110.0401 1.41
110.9811 CHF2N2S+ 1 110.9823 -11.26
115.0543 C9H7+ 5 115.0542 0.77
123.0241 C7H4FO+ 6 123.0241 0.36
123.0353 C6H4FN2+ 3 123.0353 -0.1
124.0558 C7H7FN+ 3 124.0557 1.02
128.0622 C10H8+ 5 128.0621 1.36
128.9917 C4H2FN2S+ 3 128.9917 -0.53
129.9997 C4H3FN2S+ 3 129.9995 1.25
134.0399 C8H5FN+ 6 134.0401 -1.11
152.0509 C8H7FNO+ 6 152.0506 1.79
152.087 C9H11FN+ 3 152.087 -0.17
156.9981 C9H3NS+ 5 156.9981 0.36
166.9657 CHF4NO2S+ 2 166.9659 -1.13
174.9633 C9FOS+ 2 174.9648 -9.08
175.9559 C3F4O2S+ 1 175.955 5.56
175.967 C7N2O2S+ 2 175.9675 -3.07
176.9607 C6F3OS+ 2 176.9616 -5.07
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0385 2573.4 16
74.0153 2339 15
83.0292 2871.7 18
91.0542 4041.1 26
95.0491 4130.1 26
96.0369 2401.5 15
97.0449 52189.7 336
104.0495 4158.9 26
105.0448 2513.8 16
109.0449 47606.6 306
110.0402 3265.6 21
110.9811 14042.2 90
115.0543 4151.5 26
123.0241 13209.7 85
123.0353 3029.5 19
124.0558 154945.8 999
128.0622 16588.8 106
128.9917 4855.5 31
129.9997 4079.3 26
134.0399 2208 14
152.0509 17422.6 112
152.087 7204.2 46
156.9981 4279.3 27
166.9657 8666.8 55
174.9633 8523.3 54
175.9559 10187.1 65
175.967 5962.8 38
176.9607 103609.6 668
//
