ACCESSION: MSBNK-LCSB-LU040403
RECORD_TITLE: Pyraflufen-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 404
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 9708
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9706
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyraflufen-ethyl
CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H13Cl2F3N2O4
CH$EXACT_MASS: 412.0204
CH$SMILES: CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl
CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
CH$LINK: CAS
129630-19-9
CH$LINK: CHEBI
81828
CH$LINK: KEGG
C18554
CH$LINK: PUBCHEM
CID:182951
CH$LINK: INCHIKEY
APTZNLHMIGJTEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
159109
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 18.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6358081.25
MS$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$SPLASH: splash10-0udr-0093000000-68842886b9dd36b0b78e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.81
62.9633 CClO+ 1 62.9632 0.5
124.0215 F3H5NO3+ 5 124.0216 -0.67
161.0398 C10H6FO+ 10 161.0397 0.6
161.0508 C9H6FN2+ 7 161.051 -0.65
168.001 C8H4ClFN+ 10 168.0011 -0.58
183.996 C8H4ClFNO+ 12 183.996 0.11
189.0457 C10H6FN2O+ 10 189.0459 -0.94
190.0538 C10H7FN2O+ 10 190.0537 0.7
191.9781 C7H5Cl2FN+ 8 191.9778 1.69
195.996 C9H4ClFNO+ 14 195.996 0.21
197.0276 C9H7ClFN2+ 12 197.0276 -0.11
199.9669 C8H2ClFO3+ 7 199.9671 -1.23
201.0456 C11H6FN2O+ 10 201.0459 -1.13
201.9623 C8H3Cl2FN+ 8 201.9621 0.86
203.9777 C8H5Cl2FN+ 9 203.9778 -0.44
208.0196 C10H6ClFN2+ 13 208.0198 -1.08
212.0819 C12H11F3+ 4 212.0807 5.45
213.0227 C9H7ClFN2O+ 15 213.0225 0.68
218.0483 C11H7FN2O2+ 9 218.0486 -1.37
219.0565 C11H8FN2O2+ 8 219.0564 0.26
223.991 C10H4ClFNO2+ 12 223.9909 0.18
225.0225 C10H7ClFN2O+ 15 225.0225 -0.03
226.0304 C10H8ClFN2O+ 15 226.0304 0.2
233.9881 C7HF3N2O4+ 12 233.9883 -0.65
235.0271 C11H8ClN2O2+ 12 235.0269 0.79
237.0228 C11H7ClFN2O+ 14 237.0225 1.08
241.0173 C10H7ClFN2O2+ 12 241.0175 -0.59
242.0015 C10H6ClFNO3+ 11 242.0015 0.28
252.0096 C11H6ClFN2O2+ 13 252.0096 -0.27
253.0175 C11H7ClFN2O2+ 12 253.0175 0.11
254.0253 C11H8ClFN2O2+ 12 254.0253 0.01
260.9993 C10H8Cl2FN2O+ 11 260.9992 0.2
268.9879 C11H7Cl2N2O2+ 10 268.9879 0
275.0193 C11H7ClF3N2O+ 11 275.0194 -0.32
275.9864 C10H7Cl2FN2O2+ 10 275.9863 0.31
276.994 C10H8Cl2FN2O2+ 11 276.9941 -0.39
281.049 C13H11ClFN2O2+ 6 281.0488 0.96
285.0238 C12H8ClF2N2O2+ 12 285.0237 0.39
288.9942 C11H8Cl2FN2O2+ 10 288.9941 0.13
303.0143 C12H7ClF3N2O2+ 10 303.0143 0.25
304.0221 C12H8ClF3N2O2+ 11 304.0221 0.01
305.0272 C6H14Cl2F3N2O4+ 11 305.0277 -1.64
310.996 C11H8Cl2F3N2O+ 8 310.996 -0.05
317.0252 C13H12Cl2FN2O2+ 6 317.0254 -0.65
318.9849 C12H7Cl2F2N2O2+ 7 318.9847 0.55
325.9832 C11H7Cl2F3N2O2+ 5 325.9831 0.14
334.9998 C12H10Cl2FN2O4+ 6 334.9996 0.49
338.9911 C12H8Cl2F3N2O2+ 5 338.9909 0.43
354.0148 C13H11Cl2F3N2O2+ 3 354.0144 1.14
363.0313 C14H14Cl2FN2O4+ 3 363.0309 1
384.9971 C13H10Cl2F3N2O4+ 1 384.9964 1.87
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
58.0288 3699.2 3
62.9633 15461.2 15
124.0215 6506.3 6
161.0398 2856.9 2
161.0508 9001.6 9
168.001 6579.7 6
183.996 11796.3 12
189.0457 19346.6 19
190.0538 31906.3 32
191.9781 3951.8 4
195.996 9762.7 9
197.0276 52499.8 53
199.9669 2339.6 2
201.0456 12730.5 12
201.9623 43394.4 44
203.9777 19619.9 20
208.0196 2857.1 2
212.0819 22100.8 22
213.0227 3153.8 3
218.0483 6441.5 6
219.0565 14045.7 14
223.991 92721.5 94
225.0225 132550.8 135
226.0304 77493.1 79
233.9881 8087.2 8
235.0271 3856.5 3
237.0228 7481.8 7
241.0173 2585.4 2
242.0015 19383.7 19
252.0096 11098.5 11
253.0175 937608.2 957
254.0253 298539.8 304
260.9993 872032.9 890
268.9879 68861 70
275.0193 23553.6 24
275.9864 188600 192
276.994 17262.7 17
281.049 7007.8 7
285.0238 11439 11
288.9942 978728.9 999
303.0143 210608.4 214
304.0221 453671.1 463
305.0272 4091.4 4
310.996 106235 108
317.0252 17853.6 18
318.9849 24835.3 25
325.9832 75710.5 77
334.9998 195486.4 199
338.9911 240697.8 245
354.0148 4646.5 4
363.0313 8594.3 8
384.9971 8688.7 8
//
