ACCESSION: MSBNK-LCSB-LU018555
RECORD_TITLE: Flufenpyr-ethyl; 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 185
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4526
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4524
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flufenpyr-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClF4N2O4
CH$EXACT_MASS: 408.0500
CH$SMILES: CCOC(=O)COC1=CC(N2N=CC(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl
CH$IUPAC: InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3
CH$LINK: CAS
188489-07-8
CH$LINK: CHEBI
132056
CH$LINK: PUBCHEM
CID:3083546
CH$LINK: INCHIKEY
DNUAYCRATWAJQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2340733
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 18.108 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 407.0427
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 724899.40625
MS$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$SPLASH: splash10-000i-9810000000-884f64183c4775d857ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0192 C4H2N- 1 64.0193 -1.18
65.9985 C3NO- 2 65.9985 -0.39
89.0145 C5HN2- 2 89.0145 -0.14
89.9985 C5NO- 4 89.9985 -0.18
94.9693 C5Cl- 2 94.9694 -0.79
110.0046 C5HFNO- 4 110.0048 -1.6
122.9643 C6ClO- 3 122.9643 -0.01
137.0155 C6H2FN2O- 5 137.0157 -0.97
159.0175 C6H2F3N2- 6 159.0176 -0.6
161.0144 C11HN2- 7 161.0145 -0.6
176.02 C6H3F3N2O- 7 176.0203 -1.73
180.0153 C5H3F3N2O2- 8 180.0152 0.3
181.0209 C11H2FN2- 7 181.0207 0.73
209.0154 C12H2FN2O- 10 209.0157 -1.07
216.9966 C14FNO- 10 216.9969 -1.52
231.9846 C11H2ClFN2O- 8 231.9845 0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
64.0192 2508.2 67
65.9985 7204.3 195
89.0145 36856.7 999
89.9985 16018.6 434
94.9693 2326.7 63
110.0046 6274.4 170
122.9643 4716 127
137.0155 12077.4 327
159.0175 5862.5 158
161.0144 3920.8 106
176.02 10519 285
180.0153 2429.7 65
181.0209 12128.8 328
209.0154 2649.3 71
216.9966 2628.2 71
231.9846 3497.9 94
//
