ACCESSION: MSBNK-LCSB-LU025506
RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 90; 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 9344
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9342
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5081229.5625
MS$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$SPLASH: splash10-00fs-2900000000-855680a440ae05ed9749
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.25
74.0151 C6H2+ 2 74.0151 -0.25
83.0292 C5H4F+ 3 83.0292 0.78
91.0543 C7H7+ 3 91.0542 0.42
95.0492 C6H7O+ 5 95.0491 0.82
96.037 C6H5F+ 3 96.037 0.34
97.0449 C6H6F+ 3 97.0448 0.76
104.0495 C7H6N+ 2 104.0495 0.24
105.0448 C6H5N2+ 2 105.0447 1.11
109.0449 C7H6F+ 3 109.0448 0.59
110.04 C6H5FN+ 3 110.0401 -0.46
110.9811 CHF2N2S+ 1 110.9823 -10.98
115.0543 C9H7+ 5 115.0542 0.37
123.0242 C7H4FO+ 5 123.0241 1.1
123.0352 C6H4FN2+ 3 123.0353 -0.47
124.0558 C7H7FN+ 3 124.0557 0.89
128.9916 C4H2FN2S+ 3 128.9917 -0.89
129.9995 C4H3FN2S+ 3 129.9995 -0.15
134.0402 C8H5FN+ 6 134.0401 1.28
152.0507 C8H7FNO+ 6 152.0506 0.59
152.0873 C9H11FN+ 4 152.087 1.64
156.998 C9H3NS+ 5 156.9981 -0.42
166.9653 CHF4NO2S+ 2 166.9659 -3.23
174.9645 C9FOS+ 3 174.9648 -2.02
175.9555 C3F4O2S+ 1 175.955 3.04
175.9672 C7N2O2S+ 2 175.9675 -1.77
176.961 C6F3OS+ 2 176.9616 -3.86
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0386 5272.4 52
74.0151 5061.8 50
83.0292 14860.9 147
91.0543 2963.6 29
95.0492 13622 135
96.037 10510.1 104
97.0449 62875.1 623
104.0495 5154.3 51
105.0448 4924.1 48
109.0449 45775.2 454
110.04 2327.5 23
110.9811 47184.4 468
115.0543 6831 67
123.0242 16720.5 165
123.0352 12495 123
124.0558 100688.5 999
128.9916 5237.4 51
129.9995 6677.9 66
134.0402 2149.8 21
152.0507 4651.4 46
152.0873 3534.9 35
156.998 1823 18
166.9653 10038 99
174.9645 8868.9 87
175.9555 3832.3 38
175.9672 3567.4 35
176.961 95436.7 946
//
