ACCESSION: MSBNK-LCSB-LU021503
RECORD_TITLE: Fluazifop-P-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 215
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 10122
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10120
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluazifop-P-butyl
CH$NAME: butyl (2R)-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@@H](C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
CH$LINK: CAS
79241-46-6
CH$LINK: PUBCHEM
CID:3033674
CH$LINK: INCHIKEY
VAIZTNZGPYBOGF-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER
2298297
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.276 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22311500.75
MS$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$SPLASH: splash10-0f7o-4190000000-186ee414e34e02394033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.9974 C2NO+ 1 53.9974 -0.82
55.0178 C3H3O+ 1 55.0178 -0.22
55.0543 C4H7+ 1 55.0542 0.81
57.0699 C4H9+ 1 57.0699 0.07
65.0385 C5H5+ 1 65.0386 -0.54
69.0335 C4H5O+ 1 69.0335 -0.16
73.0283 C3H5O2+ 1 73.0284 -0.84
91.0542 C7H7+ 2 91.0542 0
93.0335 C6H5O+ 2 93.0335 -0.2
94.0414 C6H6O+ 2 94.0413 1.37
107.0492 C7H7O+ 2 107.0491 0.55
109.0285 C6H5O2+ 2 109.0284 0.7
109.0647 C7H9O+ 2 109.0648 -0.43
111.0441 C6H7O2+ 2 111.0441 0.07
118.0651 C8H8N+ 3 118.0651 0.1
119.0492 C8H7O+ 2 119.0491 0.25
120.0571 C8H8O+ 2 120.057 1.36
121.0284 C7H5O2+ 2 121.0284 0.19
121.0647 C8H9O+ 2 121.0648 -0.57
125.0597 C7H9O2+ 2 125.0597 0.07
135.0439 C8H7O2+ 2 135.0441 -0.91
137.0596 C8H9O2+ 2 137.0597 -0.63
144.0257 C6H4F2NO+ 3 144.0255 1.27
146.022 C6H3F3N+ 2 146.0212 5.56
147.0292 C6H4F3N+ 1 147.029 1.39
147.044 C9H7O2+ 2 147.0441 -0.42
148.0367 C6H5F3N+ 1 148.0369 -0.77
149.0211 C6H4F3O+ 2 149.0209 1.24
157.0888 C11H11N+ 4 157.0886 1.53
162.0528 C7H7F3N+ 2 162.0525 1.51
163.024 C6H4F3NO+ 3 163.0239 0.08
164.0317 C6H5F3NO+ 2 164.0318 -0.19
167.0728 C12H9N+ 4 167.073 -0.95
172.0373 C8H5F3N+ 2 172.0369 2.47
176.0317 C7H5F3NO+ 4 176.0318 -0.41
178.0472 C7H7F3NO+ 3 178.0474 -1.49
179.0187 C6H4F3NO2+ 4 179.0189 -0.65
186.0525 C9H7F3N+ 3 186.0525 0.06
186.0714 C12H9FN+ 5 186.0714 0.48
198.053 C10H7F3N+ 2 198.0525 2.64
200.0317 C9H5F3NO+ 4 200.0318 -0.42
206.0774 C12H10F2N+ 4 206.0776 -0.86
211.0608 C11H8F3N+ 4 211.0603 2.07
212.0685 C11H9F3N+ 3 212.0682 1.44
213.0786 C13H11NO2+ 4 213.0784 0.65
214.0474 C10H7F3NO+ 4 214.0474 -0.13
216.0621 C13H8F2N+ 4 216.0619 0.9
218.0408 C12H6F2NO+ 4 218.0412 -2.02
222.0536 C12H7F3N+ 3 222.0525 4.97
226.0478 C11H7F3NO+ 5 226.0474 1.71
226.0837 C12H11F3N+ 3 226.0838 -0.29
227.0552 C11H8F3NO+ 4 227.0552 -0.09
228.0633 C11H9F3NO+ 5 228.0631 0.8
234.0727 C13H10F2NO+ 5 234.0725 1.02
235.0599 C13H8F3N+ 4 235.0603 -1.83
236.0681 C13H9F3N+ 3 236.0682 -0.06
238.0474 C12H7F3NO+ 4 238.0474 0.03
239.0554 C12H8F3NO+ 5 239.0552 0.43
240.0631 C12H9F3NO+ 5 240.0631 -0.05
253.0343 C12H6F3NO2+ 5 253.0345 -0.83
253.0707 C13H10F3NO+ 6 253.0709 -0.63
254.0429 C12H7F3NO2+ 4 254.0423 2.13
254.0786 C13H11F3NO+ 6 254.0787 -0.42
255.0501 C12H8F3NO2+ 5 255.0502 -0.31
256.0579 C12H9F3NO2+ 5 256.058 -0.4
262.0678 C14H10F2NO2+ 3 262.0674 1.32
264.0629 C14H9F3NO+ 6 264.0631 -0.62
267.0503 C13H8F3NO2+ 5 267.0502 0.56
268.0586 C13H9F3NO2+ 4 268.058 2.22
282.0736 C14H11F3NO2+ 4 282.0736 -0.25
310.0683 C15H11F3NO3+ 2 310.0686 -0.79
328.079 C15H13F3NO4+ 2 328.0791 -0.29
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0022 37959.9 5
53.9974 7440.4 1
55.0178 29802 4
55.0543 7276.5 1
57.0699 588937.6 92
65.0385 173346.9 27
69.0335 7553.7 1
73.0283 47848.5 7
91.0542 6383550 999
93.0335 71241.8 11
94.0414 10470.6 1
107.0492 11140.5 1
109.0285 7231 1
109.0647 52599.5 8
111.0441 100020.6 15
118.0651 31021.2 4
119.0492 1170301.5 183
120.0571 23843.3 3
121.0284 298454.6 46
121.0647 35946.7 5
125.0597 14034.3 2
135.0439 8630.5 1
137.0596 10430.2 1
144.0257 10344.3 1
146.022 14955.8 2
147.0292 7566.5 1
147.044 12819.3 2
148.0367 10218.8 1
149.0211 11847.4 1
157.0888 8292.7 1
162.0528 12466.7 1
163.024 12502.5 1
164.0317 283435.2 44
167.0728 23114 3
172.0373 9158.9 1
176.0317 12696.5 1
178.0472 6430.2 1
179.0187 62883.7 9
186.0525 44442.1 6
186.0714 6728.8 1
198.053 31508.7 4
200.0317 12635.4 1
206.0774 8876.9 1
211.0608 13677.7 2
212.0685 21891.8 3
213.0786 123601.9 19
214.0474 45015.5 7
216.0621 7137.2 1
218.0408 7727.4 1
222.0536 8081.6 1
226.0478 22424.5 3
226.0837 173472.6 27
227.0552 411411.1 64
228.0633 14346.1 2
234.0727 21122 3
235.0599 7072.5 1
236.0681 115759.1 18
238.0474 1685580.9 263
239.0554 38927.5 6
240.0631 53996.1 8
253.0343 25406.7 3
253.0707 7489.9 1
254.0429 975353.1 152
254.0786 3270198 511
255.0501 1113078.8 174
256.0579 947479.2 148
262.0678 13467.8 2
264.0629 130510 20
267.0503 29633.2 4
268.0586 17626.2 2
282.0736 5421008 848
310.0683 15023.8 2
328.079 210313.2 32
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