ACCESSION: MSBNK-LCSB-LU018552
RECORD_TITLE: Flufenpyr-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 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 4523
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.108 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 642420.5917969
MS$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$SPLASH: splash10-0fdo-0049000000-181ac3f4421d5ccb5790
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0046 C5HFNO- 4 110.0048 -1.33
137.0154 C6H2FN2O- 5 137.0157 -1.97
237.0104 C13H2FN2O2- 11 237.0106 -0.76
244.9922 C12H3ClFN2O- 10 244.9923 -0.74
256.9919 C16FNO2- 10 256.9919 0.28
272.9874 C13H3ClFN2O2- 8 272.9873 0.42
277.0229 C13H4F3N2O2- 10 277.023 -0.52
279.9857 C12H3ClF2N2O2- 7 279.9857 0
285.0048 C12H5ClF3N2O- 10 285.0048 0.08
300.982 C14H3ClFN2O3- 4 300.9822 -0.62
312.9995 C13H5ClF3N2O2- 8 312.9997 -0.6
318.9928 C14H5ClFN2O4- 5 318.9927 0.23
320.9883 C14H4ClF2N2O3- 4 320.9884 -0.34
330.0033 C10H7ClF4N2O4- 6 330.0036 -0.8
340.9945 C14H5ClF3N2O3- 2 340.9946 -0.26
347.0237 C16H9ClFN2O4- 3 347.024 -1.02
351.0603 C16H10F3N2O4- 1 351.0598 1.4
361.0026 C14H6ClF4N2O3- 1 361.0009 4.83
387.0366 C16H11ClF3N2O4- 1 387.0365 0.22
407.0436 C16H12ClF4N2O4- 1 407.0427 2.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
110.0046 3305.1 36
137.0154 9941.6 110
237.0104 2029.9 22
244.9922 5460 60
256.9919 2995.4 33
272.9874 27966.7 311
277.0229 4320.6 48
279.9857 19455.4 216
285.0048 29916.8 333
300.982 37908.6 422
312.9995 20147.2 224
318.9928 6122 68
320.9883 22282.9 248
330.0033 3633.9 40
340.9945 89720.9 999
347.0237 3507.7 39
351.0603 12238.5 136
361.0026 3368.7 37
387.0366 6143.4 68
407.0436 6510.4 72
//
