ACCESSION: MSBNK-LCSB-LU125603
RECORD_TITLE: Fluazifop-butyl; 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 1256
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10055
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10054
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluazifop-butyl
CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS
86334-14-7
CH$LINK: CHEBI
5097
CH$LINK: KEGG
C11029
CH$LINK: PUBCHEM
CID:50897
CH$LINK: INCHIKEY
VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46142
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.277 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27323183.375
MS$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$SPLASH: splash10-0f7o-4190000000-6f82bb9f3f8588618e5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.35
53.9975 C2NO+ 1 53.9974 1.76
55.0178 C3H3O+ 1 55.0178 0.05
55.0542 C4H7+ 1 55.0542 -0.65
57.0699 C4H9+ 1 57.0699 -0.01
65.0385 C5H5+ 1 65.0386 -0.57
73.0284 C3H5O2+ 1 73.0284 -0.67
91.0542 C7H7+ 2 91.0542 -0.17
93.0335 C6H5O+ 2 93.0335 0.31
93.0698 C7H9+ 2 93.0699 -1.18
94.0414 C6H6O+ 2 94.0413 0.56
95.0491 C6H7O+ 2 95.0491 0.03
105.0699 C8H9+ 2 105.0699 -0.02
107.0491 C7H7O+ 2 107.0491 -0.36
109.0647 C7H9O+ 2 109.0648 -0.76
111.044 C6H7O2+ 2 111.0441 -0.45
118.0651 C8H8N+ 3 118.0651 0.01
119.0492 C8H7O+ 2 119.0491 0.15
120.0569 C8H8O+ 2 120.057 -0.52
121.0284 C7H5O2+ 2 121.0284 0.1
121.0648 C8H9O+ 2 121.0648 0.03
125.0597 C7H9O2+ 2 125.0597 -0.4
135.0441 C8H7O2+ 2 135.0441 0.68
137.0596 C8H9O2+ 2 137.0597 -1.07
144.0254 C6H4F2NO+ 3 144.0255 -0.93
146.0218 C6H3F3N+ 2 146.0212 4.01
147.044 C9H7O2+ 2 147.0441 -0.5
148.037 C6H5F3N+ 1 148.0369 0.81
149.0209 C6H4F3O+ 2 149.0209 0.04
157.089 C11H11N+ 4 157.0886 2.64
162.0525 C7H7F3N+ 1 162.0525 -0.23
163.0242 C6H4F3NO+ 3 163.0239 1.53
164.0317 C6H5F3NO+ 2 164.0318 -0.51
167.0729 C12H9N+ 4 167.073 -0.09
172.0367 C8H5F3N+ 2 172.0369 -1.04
176.0318 C7H5F3NO+ 3 176.0318 0.22
178.0475 C7H7F3NO+ 3 178.0474 0.41
179.0187 C6H4F3NO2+ 4 179.0189 -0.89
185.0832 C12H11NO+ 4 185.0835 -1.5
186.0526 C9H7F3N+ 3 186.0525 0.23
188.0318 C8H5F3NO+ 4 188.0318 0.15
198.0525 C10H7F3N+ 3 198.0525 0.07
206.078 C12H10F2N+ 4 206.0776 1.79
211.0598 C11H8F3N+ 3 211.0603 -2.64
212.0681 C11H9F3N+ 3 212.0682 -0.08
213.0784 C13H11NO2+ 4 213.0784 -0.29
214.0475 C10H7F3NO+ 4 214.0474 0.3
226.0476 C11H7F3NO+ 4 226.0474 0.79
226.0838 C12H11F3N+ 3 226.0838 0.08
227.0552 C11H8F3NO+ 4 227.0552 -0.39
228.0627 C11H9F3NO+ 5 228.0631 -1.77
236.0682 C13H9F3N+ 3 236.0682 0
238.0474 C12H7F3NO+ 4 238.0474 -0.17
239.0552 C12H8F3NO+ 4 239.0552 -0.14
240.0631 C12H9F3NO+ 5 240.0631 -0.06
253.0342 C12H6F3NO2+ 5 253.0345 -1.13
253.0711 C13H10F3NO+ 5 253.0709 0.83
254.0428 C12H7F3NO2+ 4 254.0423 1.78
254.0786 C13H11F3NO+ 6 254.0787 -0.59
255.0501 C12H8F3NO2+ 5 255.0502 -0.42
256.0579 C12H9F3NO2+ 5 256.058 -0.51
264.0631 C14H9F3NO+ 6 264.0631 -0.03
267.0504 C13H8F3NO2+ 4 267.0502 1.03
268.0579 C13H9F3NO2+ 5 268.058 -0.27
282.0735 C14H11F3NO2+ 4 282.0736 -0.35
310.0685 C15H11F3NO3+ 2 310.0686 -0.26
328.079 C15H13F3NO4+ 2 328.0791 -0.3
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0022 52197.7 7
53.9975 7364.7 1
55.0178 37661.2 5
55.0542 7728.3 1
57.0699 645346.5 96
65.0385 212598.8 31
73.0284 45120.3 6
91.0542 6683758 999
93.0335 65137.6 9
93.0698 6827 1
94.0414 8734.3 1
95.0491 7455.7 1
105.0699 7578.1 1
107.0491 10963 1
109.0647 54077.6 8
111.044 107002.3 15
118.0651 25353.4 3
119.0492 1227500.6 183
120.0569 35766.1 5
121.0284 315520.2 47
121.0648 39787.8 5
125.0597 12486.7 1
135.0441 6737.5 1
137.0596 8925.1 1
144.0254 12793.1 1
146.0218 8985.4 1
147.044 13819.2 2
148.037 16327.9 2
149.0209 6981.1 1
157.089 7043.6 1
162.0525 11264.2 1
163.0242 8874.2 1
164.0317 287692.7 43
167.0729 22724.3 3
172.0367 11482.4 1
176.0318 14122.1 2
178.0475 9509.2 1
179.0187 62906.3 9
185.0832 10117.4 1
186.0526 45138 6
188.0318 8280.1 1
198.0525 41930.2 6
206.078 9787.6 1
211.0598 21372.5 3
212.0681 23972.2 3
213.0784 130269 19
214.0475 45636.5 6
226.0476 18464.4 2
226.0838 165436.4 24
227.0552 437287.4 65
228.0627 14836.4 2
236.0682 123912.4 18
238.0474 1680932.9 251
239.0552 37800.2 5
240.0631 59375 8
253.0342 26570.8 3
253.0711 7063.1 1
254.0428 973864.2 145
254.0786 3173921.5 474
255.0501 1065096.5 159
256.0579 867997.1 129
264.0631 124175.3 18
267.0504 25346.5 3
268.0579 17301.9 2
282.0735 5280433.5 789
310.0685 17171.1 2
328.079 189827.5 28
//
