ACCESSION: MSBNK-LCSB-LU125605
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 75; 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 10019
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10017
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 26873175.75
MS$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$SPLASH: splash10-0006-9660000000-5f14399b0d5d886e8a7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.49
53.0386 C4H5+ 1 53.0386 -0.39
53.9975 C2NO+ 1 53.9974 0.84
55.0178 C3H3O+ 1 55.0178 -0.02
55.0543 C4H7+ 1 55.0542 0.66
57.0699 C4H9+ 1 57.0699 0.06
63.0228 C5H3+ 1 63.0229 -1.83
64.0307 C5H4+ 1 64.0308 -0.77
65.0386 C5H5+ 1 65.0386 -0.21
66.0464 C5H6+ 1 66.0464 0.1
67.0543 C5H7+ 1 67.0542 0.76
69.0333 C4H5O+ 1 69.0335 -2.49
73.0284 C3H5O2+ 1 73.0284 -0.25
75.0041 C3HF2+ 2 75.0041 0.69
75.0229 C6H3+ 1 75.0229 -0.21
76.0307 C6H4+ 1 76.0308 -0.02
77.0385 C6H5+ 1 77.0386 -1.22
78.0339 C5H4N+ 2 78.0338 1.54
79.0179 C5H3O+ 2 79.0178 0.21
79.0542 C6H7+ 2 79.0542 0.1
80.0621 C6H8+ 2 80.0621 0.46
81.0335 C5H5O+ 2 81.0335 0.15
89.0386 C7H5+ 2 89.0386 0.39
90.0464 C7H6+ 2 90.0464 -0.53
91.0542 C7H7+ 2 91.0542 0
92.0257 C6H4O+ 2 92.0257 -0.13
92.0621 C7H8+ 2 92.0621 0.6
93.0335 C6H5O+ 2 93.0335 0.55
93.07 C7H9+ 2 93.0699 1.36
94.0413 C6H6O+ 2 94.0413 -0.17
95.0491 C6H7O+ 2 95.0491 -0.05
96.0441 C5H6NO+ 2 96.0444 -2.61
97.0085 C5H2FO+ 3 97.0084 0.47
99.0041 C5HF2+ 2 99.0041 0.04
103.023 C4H3F2N+ 2 103.0228 2.29
103.0542 C8H7+ 2 103.0542 0.19
104.0131 C6H2NO+ 2 104.0131 -0.17
105.0334 C7H5O+ 2 105.0335 -0.45
105.0446 FH8NO4+ 1 105.0432 13.79
105.0697 C8H9+ 2 105.0699 -2.13
107.0491 C7H7O+ 2 107.0491 -0.01
108.0569 C7H8O+ 2 108.057 -0.74
109.0285 C6H5O2+ 2 109.0284 1.2
109.0648 C7H9O+ 2 109.0648 -0.06
110.0362 C6H6O2+ 2 110.0362 -0.5
111.044 C6H7O2+ 2 111.0441 -0.18
115.0543 C9H7+ 2 115.0542 0.28
117.0147 C5H3F2O+ 3 117.0146 0.6
117.0574 C8H7N+ 3 117.0573 0.49
118.065 C8H8N+ 3 118.0651 -0.77
119.0367 C7H5NO+ 2 119.0366 0.75
119.0492 C8H7O+ 2 119.0491 0.34
119.0598 CH10FNO4+ 1 119.0588 8.17
120.0443 C7H6NO+ 2 120.0444 -0.49
120.0569 C8H8O+ 2 120.057 -0.2
121.0284 C7H5O2+ 2 121.0284 -0.28
121.0647 C8H9O+ 2 121.0648 -0.98
124.0195 C6H3FNO+ 3 124.0193 1.35
125.0597 C7H9O2+ 2 125.0597 -0.4
126.015 C6H2F2N+ 3 126.015 -0.15
127.0227 C6H3F2N+ 3 127.0228 -0.78
130.0651 C9H8N+ 3 130.0651 0.02
131.0492 C9H7O+ 2 131.0491 0.32
133.0448 C9H6F+ 2 133.0448 0
133.0521 C8H7NO+ 2 133.0522 -1.23
134.0598 C8H8NO+ 2 134.06 -1.88
135.0291 C5H4F3N+ 1 135.029 0.39
136.052 C8H8O2+ 2 136.0519 0.81
139.0352 C8H5F2+ 2 139.0354 -1.15
140.0306 C7H4F2N+ 3 140.0306 0.09
140.0495 C10H6N+ 3 140.0495 -0.12
141.0573 C10H7N+ 3 141.0573 -0.31
142.0412 C10H6O+ 2 142.0413 -0.68
142.0653 C10H8N+ 4 142.0651 1.32
144.0256 C6H4F2NO+ 3 144.0255 0.55
144.0444 C9H6NO+ 2 144.0444 0.24
145.0332 C6H5F2NO+ 3 145.0334 -1.22
146.0212 C6H3F3N+ 1 146.0212 -0.17
146.06 C9H8NO+ 2 146.06 -0.35
147.029 C6H4F3N+ 1 147.029 -0.25
148.0368 C6H5F3N+ 1 148.0369 -0.43
149.021 C6H4F3O+ 2 149.0209 0.96
151.0353 C9H5F2+ 2 151.0354 -0.84
152.0429 C9H6F2+ 2 152.0432 -2.22
155.0729 C11H9N+ 4 155.073 -0.12
156.081 C11H10N+ 4 156.0808 1.76
157.0525 C10H7NO+ 3 157.0522 1.53
157.0885 C11H11N+ 3 157.0886 -0.57
158.06 C10H8NO+ 3 158.06 -0.1
159.048 C10H6FN+ 4 159.0479 0.96
159.0673 C10H9NO+ 3 159.0679 -3.25
160.0559 C10H7FN+ 4 160.0557 1.16
161.0449 C7H6F3N+ 2 161.0447 1.36
163.0239 C6H4F3NO+ 2 163.0239 -0.07
163.0353 C10H5F2+ 2 163.0354 -0.28
164.0317 C6H5F3NO+ 2 164.0318 -0.23
166.0651 C12H8N+ 4 166.0651 -0.29
167.0729 C12H9N+ 4 167.073 -0.09
168.0444 C11H6NO+ 3 168.0444 -0.02
169.0522 C11H7NO+ 3 169.0522 -0.36
170.0399 C11H5FN+ 4 170.0401 -0.72
170.0595 C11H8NO+ 3 170.06 -3.13
172.0368 C8H5F3N+ 3 172.0369 -0.6
176.0319 C7H5F3NO+ 3 176.0318 0.56
177.0585 C10H8FNO+ 4 177.0584 0.41
178.0472 C7H7F3NO+ 4 178.0474 -1.13
179.0188 C6H4F3NO2+ 4 179.0189 -0.12
179.0538 C10H7F2N+ 4 179.0541 -1.88
180.0379 C10H6F2O+ 3 180.0381 -1.48
181.0462 C10H7F2O+ 3 181.0459 1.15
182.0336 C10H5F3+ 2 182.0338 -1.11
182.0415 C9H6F2NO+ 3 182.0412 1.51
183.0415 C10H6F3+ 2 183.0416 -0.51
184.037 C9H5F3N+ 2 184.0369 0.86
184.0757 C12H10NO+ 4 184.0757 0.21
185.0448 C9H6F3N+ 2 185.0447 0.54
185.0837 C12H11NO+ 3 185.0835 1.22
186.0533 C9H7F3N+ 2 186.0525 4.08
186.0711 C12H9FN+ 5 186.0714 -1.24
187.0427 C11H6FNO+ 5 187.0428 -0.44
188.0322 C8H5F3NO+ 3 188.0318 2.1
188.0507 C11H7FNO+ 5 188.0506 0.24
189.0385 C11H5F2N+ 4 189.0385 0.4
190.0463 C11H6F2N+ 4 190.0463 -0.06
191.0415 C4H8F3NO4+ 2 191.04 8.02
191.0536 C11H7F2N+ 4 191.0541 -2.67
194.0595 C13H8NO+ 4 194.06 -2.67
196.0559 C13H7FN+ 5 196.0557 0.89
198.0349 C12H5FNO+ 5 198.035 -0.57
198.0527 C10H7F3N+ 3 198.0525 0.77
199.036 C10H6F3O+ 3 199.0365 -2.48
199.0606 C10H8F3N+ 3 199.0603 1.48
200.0319 C9H5F3NO+ 4 200.0318 0.62
200.0445 C10H7F3O+ 3 200.0444 0.61
200.0698 C12H10NO2+ 3 200.0706 -3.93
201.0417 C11H7NO3+ 3 201.042 -1.72
202.0474 C9H7F3NO+ 4 202.0474 -0.32
206.0412 C11H6F2NO+ 4 206.0412 -0.02
207.0493 C11H7F2NO+ 4 207.049 1.41
208.057 C11H8F2NO+ 4 208.0568 0.69
209.0446 C11H6F3N+ 3 209.0447 -0.61
210.0525 C11H7F3N+ 3 210.0525 0
211.0603 C11H8F3N+ 3 211.0603 -0.04
213.0782 C13H11NO2+ 4 213.0784 -1.29
214.0481 C10H7F3NO+ 4 214.0474 3.22
214.0662 C13H9FNO+ 5 214.0663 -0.41
216.0454 C12H7FNO2+ 4 216.0455 -0.74
216.0618 C13H8F2N+ 4 216.0619 -0.51
218.0412 C12H6F2NO+ 4 218.0412 -0.13
222.0529 C12H7F3N+ 4 222.0525 1.69
224.0683 C12H9F3N+ 3 224.0682 0.78
225.0395 C11H6F3NO+ 4 225.0396 -0.25
226.0474 C11H7F3NO+ 4 226.0474 -0.22
226.0838 C12H11F3N+ 3 226.0838 0.08
227.0552 C11H8F3NO+ 4 227.0552 -0.06
228.0633 C11H9F3NO+ 5 228.0631 0.97
235.0605 C13H8F3N+ 4 235.0603 0.76
236.032 C12H5F3NO+ 5 236.0318 1.14
236.0681 C13H9F3N+ 3 236.0682 -0.06
237.0394 C12H6F3NO+ 4 237.0396 -0.9
238.0474 C12H7F3NO+ 4 238.0474 -0.17
239.0552 C12H8F3NO+ 4 239.0552 -0.08
240.063 C12H9F3NO+ 4 240.0631 -0.12
254.0423 C12H7F3NO2+ 5 254.0423 -0.26
255.0499 C12H8F3NO2+ 5 255.0502 -0.89
256.058 C12H9F3NO2+ 4 256.058 0.08
264.0634 C14H9F3NO+ 5 264.0631 1.24
267.05 C13H8F3NO2+ 5 267.0502 -0.8
269.0291 C12H6F3NO3+ 3 269.0294 -1.29
282.0742 C14H11F3NO2+ 3 282.0736 1.92
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
53.0022 129393.8 21
53.0386 25932 4
53.9975 15147.3 2
55.0178 70563.2 11
55.0543 15546.9 2
57.0699 214391.5 35
63.0228 45818 7
64.0307 16924 2
65.0386 2288524.2 379
66.0464 7328.1 1
67.0543 13191.1 2
69.0333 7966.5 1
73.0284 37554.2 6
75.0041 18183.8 3
75.0229 114525.4 18
76.0307 8826.9 1
77.0385 16376.1 2
78.0339 7485.4 1
79.0179 7604.2 1
79.0542 35421.2 5
80.0621 15283.3 2
81.0335 31520.4 5
89.0386 10277.4 1
90.0464 7180.9 1
91.0542 6021956.5 999
92.0257 88410.5 14
92.0621 40170.8 6
93.0335 85650 14
93.07 27766.3 4
94.0413 85048.6 14
95.0491 69688.8 11
96.0441 7277.9 1
97.0085 8733.5 1
99.0041 21271.1 3
103.023 7999.7 1
103.0542 39451.2 6
104.0131 51511.5 8
105.0334 8047.6 1
105.0446 22958.4 3
105.0697 8605 1
107.0491 37257.3 6
108.0569 13211 2
109.0285 39718.6 6
109.0648 54503.9 9
110.0362 35046 5
111.044 170830.3 28
115.0543 14648.6 2
117.0147 9437.6 1
117.0574 30244.4 5
118.065 22817.8 3
119.0367 10396.6 1
119.0492 193570 32
119.0598 26405.7 4
120.0443 27124.7 4
120.0569 46823.9 7
121.0284 133408.9 22
121.0647 39812.3 6
124.0195 19707.8 3
125.0597 19167.9 3
126.015 15693 2
127.0227 15849.2 2
130.0651 68333.3 11
131.0492 153194.5 25
133.0448 32189 5
133.0521 15018.2 2
134.0598 11678.6 1
135.0291 9115.3 1
136.052 11779.3 1
139.0352 7428.7 1
140.0306 7780.4 1
140.0495 39759.3 6
141.0573 729682.6 121
142.0412 9545.5 1
142.0653 12344.9 2
144.0256 24744.9 4
144.0444 8393.1 1
145.0332 24415.9 4
146.0212 105390.9 17
146.06 14612.6 2
147.029 58672.8 9
148.0368 61569.5 10
149.021 7509.6 1
151.0353 11676.5 1
152.0429 29990.4 4
155.0729 6045.6 1
156.081 13832.9 2
157.0525 10092.2 1
157.0885 35199.2 5
158.06 212215.2 35
159.048 19637 3
159.0673 7193.2 1
160.0559 17826.6 2
161.0449 18138.3 3
163.0239 63105.1 10
163.0353 10014.4 1
164.0317 1198981.1 198
166.0651 21752.3 3
167.0729 122937.7 20
168.0444 142806.6 23
169.0522 94819.4 15
170.0399 24390.7 4
170.0595 24551 4
172.0368 37494.6 6
176.0319 9585.3 1
177.0585 13242.4 2
178.0472 50570.7 8
179.0188 503442.2 83
179.0538 27425.8 4
180.0379 77830.9 12
181.0462 21214.2 3
182.0336 10409.5 1
182.0415 10288.6 1
183.0415 39748.3 6
184.037 10019.3 1
184.0757 12409.2 2
185.0448 84099.7 13
185.0837 10283.2 1
186.0533 77679.6 12
186.0711 38032.9 6
187.0427 22891.1 3
188.0322 8061.9 1
188.0507 129701.2 21
189.0385 16092.1 2
190.0463 322823.2 53
191.0415 38264.6 6
191.0536 9059.2 1
194.0595 9242.6 1
196.0559 13122.6 2
198.0349 18206.7 3
198.0527 237934.2 39
199.036 9826.1 1
199.0606 29849.3 4
200.0319 26388.3 4
200.0445 23343.2 3
200.0698 6674.5 1
201.0417 72984.9 12
202.0474 42535.6 7
206.0412 14196 2
207.0493 59438.3 9
208.057 36854.5 6
209.0446 103589.9 17
210.0525 137711.8 22
211.0603 172725.3 28
213.0782 16220.5 2
214.0481 9304.6 1
214.0662 22575.1 3
216.0454 12408.6 2
216.0618 34062.7 5
218.0412 694940.6 115
222.0529 13409.8 2
224.0683 14417.9 2
225.0395 9094.2 1
226.0474 119447.3 19
226.0838 60411.4 10
227.0552 888917.1 147
228.0633 7355.8 1
235.0605 85051.1 14
236.032 7906.3 1
236.0681 58054.1 9
237.0394 10645.8 1
238.0474 2698560.2 447
239.0552 15751.4 2
240.063 16397.5 2
254.0423 1377178.2 228
255.0499 13694.7 2
256.058 111648.3 18
264.0634 23838.7 3
267.05 10956.1 1
269.0291 8540.7 1
282.0742 26411.4 4
//
