ACCESSION: MSBNK-LCSB-LU125606
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 90; 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 10009
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10006
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 22695133.25
MS$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$SPLASH: splash10-00kf-8930000000-e8a0f2d90e8c8ad6ee94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.3
51.023 C4H3+ 1 51.0229 0.6
53.0022 C3HO+ 1 53.0022 0.27
53.0386 C4H5+ 1 53.0386 0.4
53.9974 C2NO+ 1 53.9974 -0.22
55.0178 C3H3O+ 1 55.0178 -0.23
55.0542 C4H7+ 1 55.0542 0.18
57.0699 C4H9+ 1 57.0699 -0.34
63.0229 C5H3+ 1 63.0229 -0.62
64.0307 C5H4+ 1 64.0308 -0.53
65.0385 C5H5+ 1 65.0386 -0.57
66.0463 C5H6+ 1 66.0464 -1.75
67.0543 C5H7+ 1 67.0542 0.42
68.9969 C3HO2+ 1 68.9971 -3.26
69.0335 C4H5O+ 1 69.0335 0.49
73.0283 C3H5O2+ 1 73.0284 -1.08
75.0041 C3HF2+ 1 75.0041 -0.02
75.0229 C6H3+ 1 75.0229 -0.62
76.0307 C6H4+ 1 76.0308 -0.53
77.0385 C6H5+ 1 77.0386 -0.72
78.0338 C5H4N+ 1 78.0338 -0.71
79.0178 C5H3O+ 2 79.0178 -0.47
79.0542 C6H7+ 2 79.0542 -0.09
80.0619 C6H8+ 1 80.0621 -2.3
81.0335 C5H5O+ 2 81.0335 0.05
89.0385 C7H5+ 2 89.0386 -1.07
90.0464 C7H6+ 2 90.0464 -0.02
91.0542 C7H7+ 2 91.0542 -0.33
92.0256 C6H4O+ 2 92.0257 -0.46
92.062 C7H8+ 2 92.0621 -0.31
93.0336 C6H5O+ 2 93.0335 0.63
93.0699 C7H9+ 2 93.0699 0.7
94.0413 C6H6O+ 2 94.0413 -0.17
95.0491 C6H7O+ 2 95.0491 -0.37
96.0443 C5H6NO+ 2 96.0444 -1.18
97.0084 C5H2FO+ 3 97.0084 0.15
99.0041 C5HF2+ 2 99.0041 -0.04
101.0199 C5H3F2+ 2 101.0197 1.32
103.0229 C4H3F2N+ 2 103.0228 0.43
103.0542 C8H7+ 2 103.0542 -0.18
104.0131 C6H2NO+ 2 104.0131 -0.17
105.0335 C7H5O+ 2 105.0335 -0.38
105.0447 FH8NO4+ 1 105.0432 14.3
105.07 C8H9+ 2 105.0699 0.99
107.0491 C7H7O+ 2 107.0491 -0.44
108.0569 C7H8O+ 2 108.057 -0.25
109.0285 C6H5O2+ 2 109.0284 0.43
109.0449 C7H6F+ 2 109.0448 1.03
109.0648 C7H9O+ 2 109.0648 0.35
110.0362 C6H6O2+ 2 110.0362 -0.02
111.044 C6H7O2+ 2 111.0441 -0.8
115.0541 C9H7+ 2 115.0542 -1.12
117.0146 C5H3F2O+ 3 117.0146 -0.05
117.0572 C8H7N+ 3 117.0573 -0.81
118.0651 C8H8N+ 3 118.0651 -0.38
119.0365 C7H5NO+ 2 119.0366 -0.59
119.0491 C8H7O+ 2 119.0491 -0.17
119.0604 CH10FNO4+ 1 119.0588 12.72
120.0444 C7H6NO+ 2 120.0444 0.33
120.057 C8H8O+ 2 120.057 0.18
121.0285 C7H5O2+ 2 121.0284 0.41
121.0648 C8H9O+ 2 121.0648 -0.23
124.0193 C6H3FNO+ 3 124.0193 0.18
126.0149 C6H2F2N+ 3 126.015 -0.33
127.0227 C6H3F2N+ 3 127.0228 -0.9
128.0066 C6H2F2O+ 3 128.0068 -1.54
130.0651 C9H8N+ 3 130.0651 0.02
131.0491 C9H7O+ 2 131.0491 -0.26
132.0569 C9H8O+ 2 132.057 -0.24
133.0257 C6H4F3+ 1 133.026 -1.62
133.0448 C9H6F+ 2 133.0448 -0.23
133.0521 C8H7NO+ 2 133.0522 -0.65
134.0599 C8H8NO+ 2 134.06 -0.74
135.029 C5H4F3N+ 1 135.029 0.05
139.0355 C8H5F2+ 2 139.0354 0.49
140.0308 C7H4F2N+ 3 140.0306 1.07
140.0494 C10H6N+ 3 140.0495 -0.44
141.0572 C10H7N+ 3 141.0573 -0.42
142.0411 C10H6O+ 2 142.0413 -1.64
142.0651 C10H8N+ 3 142.0651 0.14
143.0729 C10H9N+ 3 143.073 -0.59
144.0255 C6H4F2NO+ 3 144.0255 -0.4
144.0443 C9H6NO+ 2 144.0444 -0.93
145.0333 C6H5F2NO+ 3 145.0334 -0.49
146.0212 C6H3F3N+ 1 146.0212 -0.17
147.0291 C6H4F3N+ 1 147.029 0.69
148.0368 C6H5F3N+ 1 148.0369 -0.64
151.0354 C9H5F2+ 2 151.0354 -0.03
152.0432 C9H6F2+ 2 152.0432 -0.31
156.0806 C11H10N+ 3 156.0808 -0.88
157.026 C8H4F3+ 1 157.026 0.52
157.0523 C10H7NO+ 3 157.0522 0.46
157.0886 C11H11N+ 4 157.0886 0.02
158.06 C10H8NO+ 3 158.06 -0.3
159.0479 C10H6FN+ 4 159.0479 0.29
159.0679 C10H9NO+ 3 159.0679 -0.08
160.0561 C10H7FN+ 4 160.0557 2.21
161.0451 C7H6F3N+ 2 161.0447 2.31
163.0239 C6H4F3NO+ 2 163.0239 -0.16
163.0355 C10H5F2+ 2 163.0354 0.66
164.0317 C6H5F3NO+ 2 164.0318 -0.51
166.046 C9H6F2N+ 4 166.0463 -1.58
166.0651 C12H8N+ 4 166.0651 -0.38
167.0729 C12H9N+ 4 167.073 -0.18
168.0443 C11H6NO+ 3 168.0444 -0.29
169.0521 C11H7NO+ 3 169.0522 -0.54
170.0399 C11H5FN+ 5 170.0401 -0.81
170.0598 C11H8NO+ 4 170.06 -1.51
172.0368 C8H5F3N+ 2 172.0369 -0.24
176.0315 C7H5F3NO+ 3 176.0318 -1.69
177.0581 C10H8FNO+ 5 177.0584 -1.92
178.0471 C7H7F3NO+ 3 178.0474 -1.9
179.0188 C6H4F3NO2+ 4 179.0189 -0.21
179.0536 C10H7F2N+ 4 179.0541 -2.56
180.038 C10H6F2O+ 3 180.0381 -0.47
181.0459 C10H7F2O+ 3 181.0459 -0.45
182.033 C10H5F3+ 1 182.0338 -4.22
182.0417 C9H6F2NO+ 3 182.0412 2.86
183.0415 C10H6F3+ 2 183.0416 -0.76
184.0367 C9H5F3N+ 3 184.0369 -0.97
184.076 C12H10NO+ 3 184.0757 1.54
185.0448 C9H6F3N+ 2 185.0447 0.79
186.0715 C12H9FN+ 4 186.0714 0.81
187.043 C11H6FNO+ 4 187.0428 1.11
188.0506 C11H7FNO+ 5 188.0506 0.07
189.038 C11H5F2N+ 4 189.0385 -2.18
190.0462 C11H6F2N+ 4 190.0463 -0.38
191.0414 C4H8F3NO4+ 2 191.04 7.55
191.0538 C11H7F2N+ 4 191.0541 -1.55
196.0559 C13H7FN+ 5 196.0557 0.89
198.0349 C12H5FNO+ 5 198.035 -0.26
198.0526 C10H7F3N+ 3 198.0525 0.69
199.0364 C10H6F3O+ 3 199.0365 -0.56
199.06 C10H8F3N+ 3 199.0603 -1.67
200.0317 C9H5F3NO+ 4 200.0318 -0.29
200.0441 C10H7F3O+ 3 200.0444 -1.15
200.07 C12H10NO2+ 4 200.0706 -2.94
201.0419 C11H7NO3+ 3 201.042 -0.81
202.0471 C9H7F3NO+ 4 202.0474 -1.37
206.0412 C11H6F2NO+ 4 206.0412 0.13
207.049 C11H7F2NO+ 4 207.049 -0.07
208.0567 C11H8F2NO+ 4 208.0568 -0.85
209.0446 C11H6F3N+ 3 209.0447 -0.17
210.0525 C11H7F3N+ 3 210.0525 -0.14
211.0602 C11H8F3N+ 3 211.0603 -0.62
212.0319 C10H5F3NO+ 4 212.0318 0.6
212.0693 C11H9F3N+ 3 212.0682 5.38
214.0665 C13H9FNO+ 5 214.0663 1.23
216.0451 C12H7FNO2+ 4 216.0455 -2.15
216.0619 C13H8F2N+ 4 216.0619 -0.36
218.0411 C12H6F2NO+ 4 218.0412 -0.41
222.0523 C12H7F3N+ 3 222.0525 -0.78
224.0684 C12H9F3N+ 3 224.0682 0.98
225.0394 C11H6F3NO+ 4 225.0396 -0.99
226.0473 C11H7F3NO+ 4 226.0474 -0.35
227.0551 C11H8F3NO+ 4 227.0552 -0.46
235.0603 C13H8F3N+ 3 235.0603 0.04
236.0317 C12H5F3NO+ 4 236.0318 -0.22
236.0679 C13H9F3N+ 4 236.0682 -1.29
237.0398 C12H6F3NO+ 5 237.0396 0.64
238.0473 C12H7F3NO+ 4 238.0474 -0.36
254.0422 C12H7F3NO2+ 5 254.0423 -0.5
256.0581 C12H9F3NO2+ 4 256.058 0.32
264.0633 C14H9F3NO+ 5 264.0631 1.01
269.0295 C12H6F3NO3+ 3 269.0294 0.18
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
50.0151 4768.4 1
51.023 7777.4 2
53.0022 147110.4 42
53.0386 49438.7 14
53.9974 20820.5 6
55.0178 71338.9 20
55.0542 16501.3 4
57.0699 99726 28
63.0229 133691.3 38
64.0307 33340.4 9
65.0385 2910673.8 840
66.0463 23207.3 6
67.0543 18154.1 5
68.9969 6677.5 1
69.0335 4879.8 1
73.0283 21455.6 6
75.0041 90145.6 26
75.0229 261530.8 75
76.0307 12587.6 3
77.0385 30595.5 8
78.0338 34026.2 9
79.0178 12711.9 3
79.0542 40217.3 11
80.0619 6034.3 1
81.0335 63268.2 18
89.0385 29000.7 8
90.0464 41336 11
91.0542 3458324.5 999
92.0256 122485.7 35
92.062 22024.8 6
93.0336 32866 9
93.0699 18058.9 5
94.0413 98554.1 28
95.0491 107474.6 31
96.0443 17679.7 5
97.0084 9581.5 2
99.0041 59118.9 17
101.0199 10558.2 3
103.0229 5879.7 1
103.0542 93955.6 27
104.0131 181460.2 52
105.0335 6570.4 1
105.0447 43658.6 12
105.07 6251.4 1
107.0491 36874.6 10
108.0569 5380.7 1
109.0285 32727 9
109.0449 5434.1 1
109.0648 16280.5 4
110.0362 46610.3 13
111.044 69053.8 19
115.0541 28442.1 8
117.0146 9359.5 2
117.0572 51766.3 14
118.0651 12586.2 3
119.0365 22494.8 6
119.0491 49240.6 14
119.0604 3903.4 1
120.0444 34079.3 9
120.057 13620.4 3
121.0285 55452.5 16
121.0648 14660.5 4
124.0193 75967.2 21
126.0149 75308.4 21
127.0227 64778.2 18
128.0066 7503.3 2
130.0651 160962 46
131.0491 452963.3 130
132.0569 25678.6 7
133.0257 11440.3 3
133.0448 103948.6 30
133.0521 33480.5 9
134.0599 12943.6 3
135.029 12787.9 3
139.0355 14886.3 4
140.0308 11330.1 3
140.0494 171198.1 49
141.0572 1181352.2 341
142.0411 27778.6 8
142.0651 22690.5 6
143.0729 10116.7 2
144.0255 39752.9 11
144.0443 14419.8 4
145.0333 81733.2 23
146.0212 238809.1 68
147.0291 56442.1 16
148.0368 59426.8 17
151.0354 56432.9 16
152.0432 43893.8 12
156.0806 19418 5
157.026 17970.5 5
157.0523 16160 4
157.0886 16838.3 4
158.06 269447.1 77
159.0479 45741.8 13
159.0679 8934.9 2
160.0561 24564.8 7
161.0451 15593.2 4
163.0239 53186.6 15
163.0355 35703.5 10
164.0317 1419899.8 410
166.046 11848.7 3
166.0651 33410.7 9
167.0729 75670.4 21
168.0443 308032.1 88
169.0521 115559.2 33
170.0399 42825.5 12
170.0598 29996.7 8
172.0368 31166.5 9
176.0315 6787.3 1
177.0581 26169.6 7
178.0471 88878.6 25
179.0188 463738.7 133
179.0536 32150.9 9
180.038 125893.9 36
181.0459 35860.4 10
182.033 19280.1 5
182.0417 23186.6 6
183.0415 44224.7 12
184.0367 23937.9 6
184.076 11950.5 3
185.0448 122535 35
186.0715 13613.7 3
187.043 28760.6 8
188.0506 173840.2 50
189.038 33975.4 9
190.0462 364153.1 105
191.0414 59354.9 17
191.0538 6493.9 1
196.0559 20549 5
198.0349 21848.7 6
198.0526 277042.8 80
199.0364 16891.2 4
199.06 18957.9 5
200.0317 11190.9 3
200.0441 10605.9 3
200.07 9276.3 2
201.0419 87454.5 25
202.0471 50202 14
206.0412 43025.8 12
207.049 60923 17
208.0567 38058.5 10
209.0446 222408.5 64
210.0525 113988.1 32
211.0602 89859.1 25
212.0319 8951.4 2
212.0693 22414.6 6
214.0665 5458.3 1
216.0451 5097.2 1
216.0619 8162.3 2
218.0411 440757.4 127
222.0523 8478.7 2
224.0684 9160 2
225.0394 12920 3
226.0473 148959.5 43
227.0551 267687.1 77
235.0603 65099.8 18
236.0317 32876.2 9
236.0679 11300.6 3
237.0398 9877.2 2
238.0473 788769.8 227
254.0422 836153.4 241
256.0581 8218.8 2
264.0633 8028.2 2
269.0295 7335.9 2
//
