ACCESSION: MSBNK-LCSB-LU018502
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 9363
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9362
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: 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 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 18.118 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9554730.625
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-0009000000-011ea941cc1793f48744
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 2 59.0491 -0.71
136.0368 C5H5F3N+ 3 136.0369 -0.51
144.0009 C6H4ClFN+ 7 144.0011 -1.12
156.985 C7H3ClFO+ 4 156.9851 -0.46
199.9909 C8H4ClFNO2+ 9 199.9909 0.13
243.0546 C7H13ClFN2O4+ 11 243.0542 1.31
266.0248 C15H5FNO3+ 11 266.0248 0.02
267.0129 C12H6ClF2N2O+ 11 267.0131 -0.82
271.0487 C12H7F4N2O+ 12 271.0489 -0.59
272.0566 C12H8F4N2O+ 12 272.0567 -0.29
279.0305 C11H8ClF4N2+ 12 279.0307 -0.55
287.0192 C12H7ClF3N2O+ 11 287.0194 -0.5
291.0308 C12H8ClF4N2+ 9 291.0307 0.51
299.0437 C13H7F4N2O2+ 10 299.0438 -0.35
300.0514 C13H8F4N2O2+ 10 300.0516 -0.69
307.0254 C12H8ClF4N2O+ 8 307.0256 -0.43
315.0141 C13H7ClF3N2O2+ 8 315.0143 -0.58
318.018 C13H7ClF4N2O+ 8 318.0178 0.67
335.0203 C13H8ClF4N2O2+ 6 335.0205 -0.7
353.0309 C13H10ClF4N2O3+ 4 353.0311 -0.33
363.0155 C14H8ClF4N2O3+ 1 363.0154 0.38
363.0518 C15H12ClF4N2O2+ 2 363.0518 0.02
367.0468 C14H12ClF4N2O3+ 1 367.0467 0.18
381.026 C14H10ClF4N2O4+ 1 381.026 -0.05
381.0606 C15H14ClF4N2O3+ 1 381.0624 -4.72
409.0574 C16H14ClF4N2O4+ 1 409.0573 0.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
59.0491 106141.9 11
136.0368 24426.2 2
144.0009 16194.5 1
156.985 35414.3 3
199.9909 32494.7 3
243.0546 11467.5 1
266.0248 54518.9 5
267.0129 37466.9 4
271.0487 88677.5 9
272.0566 32757.4 3
279.0305 13784.4 1
287.0192 158972.2 16
291.0308 10844.8 1
299.0437 140850.8 15
300.0514 62921.1 6
307.0254 1736394.9 185
315.0141 144639.7 15
318.018 11519.5 1
335.0203 9344661 999
353.0309 807645.3 86
363.0155 101349.2 10
363.0518 130161.6 13
367.0468 10705.6 1
381.026 374668.2 40
381.0606 18931.5 2
409.0574 116023.2 12
//
