ACCESSION: MSBNK-LCSB-LU125604
RECORD_TITLE: Fluazifop-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 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 10034
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10033
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.277 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 27798035.5
MS$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$SPLASH: splash10-000f-8390000000-53a144c9c0db53440bff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.09
53.9975 C2NO+ 1 53.9974 0.21
55.0179 C3H3O+ 1 55.0178 0.33
55.0542 C4H7+ 1 55.0542 -0.58
57.0699 C4H9+ 1 57.0699 -0.01
63.0229 C5H3+ 1 63.0229 -0.37
65.0386 C5H5+ 1 65.0386 -0.33
67.0542 C5H7+ 1 67.0542 -0.72
68.997 C3HO2+ 1 68.9971 -1.49
73.0284 C3H5O2+ 1 73.0284 -0.67
75.0229 C6H3+ 2 75.0229 0.3
79.0543 C6H7+ 2 79.0542 0.49
81.0335 C5H5O+ 2 81.0335 -0.23
91.0542 C7H7+ 2 91.0542 0
92.0256 C6H4O+ 2 92.0257 -0.79
92.0619 C7H8+ 2 92.0621 -1.14
93.0335 C6H5O+ 2 93.0335 0.39
93.0699 C7H9+ 2 93.0699 0.05
94.0415 C6H6O+ 2 94.0413 1.46
95.049 C6H7O+ 2 95.0491 -1.25
103.0542 C8H7+ 2 103.0542 -0.25
105.0698 C8H9+ 2 105.0699 -1.11
107.0491 C7H7O+ 2 107.0491 -0.72
108.057 C7H8O+ 2 108.057 -0.04
109.0285 C6H5O2+ 2 109.0284 0.43
109.0648 C7H9O+ 2 109.0648 0.35
110.0361 C6H6O2+ 2 110.0362 -0.85
111.0441 C6H7O2+ 2 111.0441 0.03
117.0148 C5H3F2O+ 3 117.0146 0.93
117.0573 C8H7N+ 3 117.0573 0.23
118.0651 C8H8N+ 3 118.0651 -0.51
119.0492 C8H7O+ 2 119.0491 0.41
119.0599 CH10FNO4+ 1 119.0588 8.81
120.0443 C7H6NO+ 2 120.0444 -0.62
120.057 C8H8O+ 2 120.057 -0.07
121.0284 C7H5O2+ 2 121.0284 0.03
121.0647 C8H9O+ 2 121.0648 -0.54
125.0597 C7H9O2+ 2 125.0597 0.27
130.0653 C9H8N+ 3 130.0651 1.43
131.0492 C9H7O+ 2 131.0491 0.79
135.044 C8H7O2+ 2 135.0441 -0.56
136.0519 C8H8O2+ 2 136.0519 0.25
137.0597 C8H9O2+ 2 137.0597 -0.17
141.0573 C10H7N+ 3 141.0573 0.01
144.0255 C6H4F2NO+ 3 144.0255 -0.51
146.0213 C6H3F3N+ 1 146.0212 0.57
146.0601 C9H8NO+ 2 146.06 0.07
147.0291 C6H4F3N+ 1 147.029 0.48
148.0367 C6H5F3N+ 1 148.0369 -0.84
149.0209 C6H4F3O+ 2 149.0209 0.45
157.0885 C11H11N+ 4 157.0886 -0.37
158.0602 C10H8NO+ 3 158.06 1.06
161.0446 C7H6F3N+ 1 161.0447 -0.63
162.0522 C7H7F3N+ 2 162.0525 -1.93
163.0239 C6H4F3NO+ 2 163.0239 -0.25
164.0318 C6H5F3NO+ 2 164.0318 -0.14
167.073 C12H9N+ 4 167.073 0
168.0443 C11H6NO+ 3 168.0444 -0.29
169.052 C11H7NO+ 4 169.0522 -1.09
170.0602 C11H8NO+ 3 170.06 0.73
172.0368 C8H5F3N+ 3 172.0369 -0.6
176.0316 C7H5F3NO+ 4 176.0318 -0.83
178.0474 C7H7F3NO+ 4 178.0474 -0.36
179.0188 C6H4F3NO2+ 4 179.0189 -0.21
180.0379 C10H6F2O+ 3 180.0381 -1.48
184.0758 C12H10NO+ 3 184.0757 0.54
185.0447 C9H6F3N+ 3 185.0447 0.21
185.0835 C12H11NO+ 4 185.0835 -0.1
186.0527 C9H7F3N+ 2 186.0525 0.88
186.0714 C12H9FN+ 5 186.0714 0.07
188.0505 C11H7FNO+ 5 188.0506 -0.82
190.0464 C11H6F2N+ 4 190.0463 0.5
196.0558 C13H7FN+ 5 196.0557 0.27
198.0527 C10H7F3N+ 3 198.0525 0.92
199.0609 C10H8F3N+ 3 199.0603 3.09
200.0321 C9H5F3NO+ 3 200.0318 1.69
200.0442 C10H7F3O+ 3 200.0444 -0.53
201.0411 C11H7NO3+ 4 201.042 -4.61
206.0774 C12H10F2N+ 4 206.0776 -0.8
207.0488 C11H7F2NO+ 4 207.049 -1.17
208.057 C11H8F2NO+ 4 208.0568 0.69
209.0446 C11H6F3N+ 3 209.0447 -0.54
210.0525 C11H7F3N+ 3 210.0525 -0.22
211.0605 C11H8F3N+ 3 211.0603 0.61
212.0321 C10H5F3NO+ 4 212.0318 1.68
212.069 C11H9F3N+ 3 212.0682 4.16
213.0784 C13H11NO2+ 4 213.0784 -0.36
214.0476 C10H7F3NO+ 4 214.0474 0.72
214.066 C13H9FNO+ 5 214.0663 -1.27
216.0456 C12H7FNO2+ 4 216.0455 0.18
216.0623 C13H8F2N+ 5 216.0619 1.75
218.0412 C12H6F2NO+ 4 218.0412 0.08
222.0533 C12H7F3N+ 3 222.0525 3.61
224.0682 C12H9F3N+ 3 224.0682 0.37
226.0477 C11H7F3NO+ 5 226.0474 1.06
226.0837 C12H11F3N+ 3 226.0838 -0.32
227.0552 C11H8F3NO+ 4 227.0552 -0.12
228.0635 C11H9F3NO+ 5 228.0631 1.71
235.0604 C13H8F3N+ 3 235.0603 0.24
236.0681 C13H9F3N+ 3 236.0682 -0.19
238.0474 C12H7F3NO+ 4 238.0474 -0.11
239.0548 C12H8F3NO+ 5 239.0552 -1.93
240.063 C12H9F3NO+ 4 240.0631 -0.5
253.0343 C12H6F3NO2+ 5 253.0345 -1.01
253.0712 C13H10F3NO+ 5 253.0709 1.07
254.0424 C12H7F3NO2+ 4 254.0423 0.22
254.0785 C13H11F3NO+ 5 254.0787 -1.07
255.0501 C12H8F3NO2+ 5 255.0502 -0.24
256.0579 C12H9F3NO2+ 5 256.058 -0.39
264.0629 C14H9F3NO+ 6 264.0631 -0.49
267.0501 C13H8F3NO2+ 5 267.0502 -0.11
268.0577 C13H9F3NO2+ 5 268.058 -0.95
282.0736 C14H11F3NO2+ 4 282.0736 -0.24
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
53.0022 92482 11
53.9975 13562.3 1
55.0179 62632.3 8
55.0542 9131.4 1
57.0699 443958.9 57
63.0229 13095.4 1
65.0386 1043394.7 134
67.0542 8269.2 1
68.997 9008.5 1
73.0284 52101.5 6
75.0229 15663.1 2
79.0543 11355.8 1
81.0335 7854.9 1
91.0542 7755742 999
92.0256 32227.1 4
92.0619 23124.7 2
93.0335 144839.9 18
93.0699 12717.6 1
94.0415 40668.1 5
95.049 31312.8 4
103.0542 15616.6 2
105.0698 9653.9 1
107.0491 32999 4
108.057 10269.1 1
109.0285 17549.7 2
109.0648 110852.1 14
110.0361 11284.3 1
111.0441 228065.3 29
117.0148 9748.3 1
117.0573 9107 1
118.0651 47376.4 6
119.0492 669713.1 86
119.0599 68552.6 8
120.0443 18595 2
120.057 67088.2 8
121.0284 215383.8 27
121.0647 50570.4 6
125.0597 21779.8 2
130.0653 7774.6 1
131.0492 14793.9 1
135.044 8280.6 1
136.0519 14807.1 1
137.0597 13491.9 1
141.0573 122815.1 15
144.0255 22996.1 2
146.0213 18988.9 2
146.0601 16984.9 2
147.0291 18549.4 2
148.0367 42942.8 5
149.0209 14965.3 1
157.0885 33393.3 4
158.0602 42747.5 5
161.0446 17360.2 2
162.0522 9706.6 1
163.0239 43923.7 5
164.0318 697580.5 89
167.073 99266.4 12
168.0443 13983.9 1
169.052 28663 3
170.0602 8047.6 1
172.0368 28109.7 3
176.0316 17145.1 2
178.0474 16960.5 2
179.0188 305184.9 39
180.0379 9307.7 1
184.0758 15500.3 1
185.0447 41035.1 5
185.0835 19727.9 2
186.0527 91038 11
186.0714 35470.6 4
188.0505 37163.8 4
190.0464 63756.1 8
196.0558 9265.7 1
198.0527 155097.6 19
199.0609 18092 2
200.0321 16701.4 2
200.0442 10119.7 1
201.0411 23286.6 2
206.0774 15869.3 2
207.0488 17512 2
208.057 13076.9 1
209.0446 12751 1
210.0525 64637.1 8
211.0605 120109.8 15
212.0321 8054.5 1
212.069 56746.7 7
213.0784 83936.9 10
214.0476 26218.5 3
214.066 37543.6 4
216.0456 11230.9 1
216.0623 27125.5 3
218.0412 228618.7 29
222.0533 13734.9 1
224.0682 9414.1 1
226.0477 77980.2 10
226.0837 187097.2 24
227.0552 1230674.4 158
228.0635 26182.1 3
235.0604 54260.7 6
236.0681 147976.6 19
238.0474 3913531 504
239.0548 38792.7 4
240.063 49485.9 6
253.0343 19507 2
253.0712 12748.7 1
254.0424 1615621.9 208
254.0785 983635.1 126
255.0501 231996.2 29
256.0579 484397.9 62
264.0629 76167.2 9
267.0501 31026.2 3
268.0577 9124.5 1
282.0736 549254.8 70
//
