ACCESSION: MSBNK-LCSB-LU021504
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QFT; MS2; CE: 60; 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 10114
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10111
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 23391466
MS$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$SPLASH: splash10-0006-8390000000-12cbc78dca535cac528b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0387 C4H5+ 1 53.0386 1.61
53.9975 C2NO+ 1 53.9974 1.23
55.0179 C3H3O+ 1 55.0178 0.4
55.0543 C4H7+ 1 55.0542 2.12
57.0699 C4H9+ 1 57.0699 0.27
63.0231 C5H3+ 1 63.0229 2.44
64.0307 C5H4+ 1 64.0308 -1.19
65.0386 C5H5+ 1 65.0386 -0.3
67.0542 C5H7+ 1 67.0542 0.15
73.0284 C3H5O2+ 1 73.0284 -0.21
75.0229 C6H3+ 1 75.0229 -0.86
79.0542 C6H7+ 2 79.0542 -0.37
81.0336 C5H5O+ 2 81.0335 1.08
89.0384 C7H5+ 2 89.0386 -2.11
91.0542 C7H7+ 2 91.0542 0.08
92.0257 C6H4O+ 2 92.0257 -0.14
92.0621 C7H8+ 2 92.0621 0.02
93.0335 C6H5O+ 2 93.0335 0.38
93.07 C7H9+ 2 93.0699 1.11
94.0413 C6H6O+ 2 94.0413 -0.34
95.0491 C6H7O+ 2 95.0491 -0.78
103.0543 C8H7+ 2 103.0542 0.25
107.0491 C7H7O+ 2 107.0491 -0.23
108.057 C7H8O+ 2 108.057 0.52
109.0285 C6H5O2+ 2 109.0284 0.84
109.0649 C7H9O+ 2 109.0648 0.55
111.0441 C6H7O2+ 2 111.0441 0
117.0572 C8H7N+ 3 117.0573 -0.58
118.0653 C8H8N+ 3 118.0651 1.39
119.0492 C8H7O+ 2 119.0491 0.38
119.0599 CH10FNO4+ 1 119.0588 9.1
120.0444 C7H6NO+ 2 120.0444 0.43
120.057 C8H8O+ 2 120.057 -0.1
121.0284 C7H5O2+ 2 121.0284 0.13
121.0648 C8H9O+ 2 121.0648 -0.13
125.0598 C7H9O2+ 2 125.0597 0.68
131.0494 C9H7O+ 2 131.0491 1.82
135.0297 C5H4F3N+ 2 135.029 5.13
135.0438 C8H7O2+ 2 135.0441 -1.59
136.0519 C8H8O2+ 2 136.0519 -0.09
137.0597 C8H9O2+ 2 137.0597 0.15
141.0573 C10H7N+ 3 141.0573 -0.22
144.0256 C6H4F2NO+ 3 144.0255 0.64
146.0217 C6H3F3N+ 2 146.0212 3.05
146.0598 C9H8NO+ 2 146.06 -1.52
147.0293 C6H4F3N+ 1 147.029 1.49
148.0367 C6H5F3N+ 1 148.0369 -1.39
149.0208 C6H4F3O+ 2 149.0209 -0.81
157.0886 C11H11N+ 4 157.0886 0.27
158.06 C10H8NO+ 3 158.06 -0.05
161.0447 C7H6F3N+ 2 161.0447 0.27
162.0525 C7H7F3N+ 2 162.0525 0.19
163.0237 C6H4F3NO+ 2 163.0239 -1.23
164.0318 C6H5F3NO+ 3 164.0318 0
167.0729 C12H9N+ 4 167.073 -0.31
168.0447 C11H6NO+ 3 168.0444 1.85
169.0519 C11H7NO+ 3 169.0522 -1.67
170.0603 C11H8NO+ 3 170.06 1.5
172.0365 C8H5F3N+ 2 172.0369 -2.14
176.0317 C7H5F3NO+ 4 176.0318 -0.33
178.0473 C7H7F3NO+ 4 178.0474 -0.8
179.0188 C6H4F3NO2+ 4 179.0189 -0.22
180.038 C10H6F2O+ 3 180.0381 -0.56
184.076 C12H10NO+ 3 184.0757 1.7
185.0446 C9H6F3N+ 3 185.0447 -0.45
185.0838 C12H11NO+ 3 185.0835 1.55
186.0526 C9H7F3N+ 3 186.0525 0.47
186.0713 C12H9FN+ 5 186.0714 -0.34
188.032 C8H5F3NO+ 3 188.0318 1.45
188.0506 C11H7FNO+ 5 188.0506 -0.17
190.0461 C11H6F2N+ 4 190.0463 -0.78
194.0599 C13H8NO+ 4 194.06 -0.62
196.056 C13H7FN+ 4 196.0557 1.69
198.0528 C10H7F3N+ 3 198.0525 1.25
199.0605 C10H8F3N+ 3 199.0603 0.81
200.0319 C9H5F3NO+ 4 200.0318 0.87
200.0437 C13H6F2+ 2 200.0432 2.23
201.0408 C11H7NO3+ 4 201.042 -6.03
206.0776 C12H10F2N+ 4 206.0776 0.26
207.049 C11H7F2NO+ 4 207.049 -0.12
208.0568 C11H8F2NO+ 4 208.0568 -0.46
209.0444 C11H6F3N+ 3 209.0447 -1.18
210.0524 C11H7F3N+ 3 210.0525 -0.42
211.0604 C11H8F3N+ 3 211.0603 0.26
212.069 C11H9F3N+ 3 212.0682 4.17
213.0784 C13H11NO2+ 4 213.0784 -0.28
214.0477 C10H7F3NO+ 4 214.0474 1.51
214.0658 C13H9FNO+ 5 214.0663 -1.98
216.0457 C12H7FNO2+ 4 216.0455 0.88
216.0617 C13H8F2N+ 4 216.0619 -0.93
218.0413 C12H6F2NO+ 4 218.0412 0.42
222.0527 C12H7F3N+ 3 222.0525 0.98
224.0683 C12H9F3N+ 3 224.0682 0.68
226.0476 C11H7F3NO+ 4 226.0474 0.56
226.0838 C12H11F3N+ 3 226.0838 -0.15
227.0552 C11H8F3NO+ 4 227.0552 -0.03
228.0635 C11H9F3NO+ 5 228.0631 1.87
234.0726 C13H10F2NO+ 5 234.0725 0.62
235.0607 C13H8F3N+ 4 235.0603 1.35
236.0681 C13H9F3N+ 3 236.0682 -0.06
238.0474 C12H7F3NO+ 4 238.0474 -0.04
239.0548 C12H8F3NO+ 5 239.0552 -2.06
240.0633 C12H9F3NO+ 5 240.0631 0.84
252.0636 C13H9F3NO+ 5 252.0631 2.07
253.0353 C12H6F3NO2+ 4 253.0345 2.96
253.0705 C13H10F3NO+ 5 253.0709 -1.53
254.0424 C12H7F3NO2+ 4 254.0423 0.33
254.0786 C13H11F3NO+ 6 254.0787 -0.66
255.0501 C12H8F3NO2+ 5 255.0502 -0.37
256.0579 C12H9F3NO2+ 5 256.058 -0.17
262.0671 C14H10F2NO2+ 4 262.0674 -1.12
264.0629 C14H9F3NO+ 6 264.0631 -0.51
267.0497 C13H8F3NO2+ 5 267.0502 -1.84
268.0583 C13H9F3NO2+ 4 268.058 0.97
282.0736 C14H11F3NO2+ 4 282.0736 -0.25
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0022 74751.6 12
53.0387 8352.6 1
53.9975 9979.8 1
55.0179 52047.3 8
55.0543 10031.4 1
57.0699 369575.8 59
63.0231 6313.5 1
64.0307 6711.3 1
65.0386 840377.9 135
67.0542 9577.9 1
73.0284 48410.3 7
75.0229 13386.3 2
79.0542 8225.6 1
81.0336 9661 1
89.0384 8709.6 1
91.0542 6198610 999
92.0257 14859.9 2
92.0621 21516.1 3
93.0335 119586.8 19
93.07 17345.8 2
94.0413 32491.3 5
95.0491 23100.8 3
103.0543 18054.7 2
107.0491 21003.2 3
108.057 7634.8 1
109.0285 15919.4 2
109.0649 90484.1 14
111.0441 186035.8 29
117.0572 9366.5 1
118.0653 40777.2 6
119.0492 530954.2 85
119.0599 49743.3 8
120.0444 10791.4 1
120.057 52857.3 8
121.0284 180452.8 29
121.0648 37210.8 5
125.0598 16895.8 2
131.0494 9135.6 1
135.0297 6260.3 1
135.0438 9347.8 1
136.0519 12800 2
137.0597 10123.5 1
141.0573 96210.9 15
144.0256 20661 3
146.0217 11106.4 1
146.0598 9838.8 1
147.0293 16455.3 2
148.0367 37082.6 5
149.0208 7951.2 1
157.0886 18432.1 2
158.06 35763.3 5
161.0447 10675.8 1
162.0525 10687.4 1
163.0237 28832.4 4
164.0318 539768.8 86
167.0729 78302.4 12
168.0447 12148.3 1
169.0519 28234.8 4
170.0603 8048.1 1
172.0365 19024.8 3
176.0317 20034.4 3
178.0473 21183.9 3
179.0188 242413.2 39
180.038 12220.3 1
184.076 8163.1 1
185.0446 32912.2 5
185.0838 14006.5 2
186.0526 77954.4 12
186.0713 28401.9 4
188.032 9857.2 1
188.0506 27718.7 4
190.0461 46954 7
194.0599 8003 1
196.056 6917.5 1
198.0528 132949.2 21
199.0605 12776.7 2
200.0319 17394.3 2
200.0437 7302 1
201.0408 20731.4 3
206.0776 12913.6 2
207.049 14984.5 2
208.0568 11298.5 1
209.0444 6794.4 1
210.0524 41899.4 6
211.0604 99250.3 15
212.069 48982.4 7
213.0784 69858.6 11
214.0477 29242.6 4
214.0658 26194.9 4
216.0457 7746.8 1
216.0617 25510.5 4
218.0413 176716.5 28
222.0527 10690.5 1
224.0683 7020.9 1
226.0476 56101.3 9
226.0838 126199.4 20
227.0552 939144 151
228.0635 19165.4 3
234.0726 13837.1 2
235.0607 47151.6 7
236.0681 123931.8 19
238.0474 2989809.5 481
239.0548 28897.9 4
240.0633 41161.7 6
252.0636 7413 1
253.0353 11964.3 1
253.0705 8280.2 1
254.0424 1207918 194
254.0786 766299.8 123
255.0501 199256.5 32
256.0579 391515.8 63
262.0671 9507.1 1
264.0629 56785.1 9
267.0497 28666.2 4
268.0583 9571.5 1
282.0736 448676.6 72
//
