ACCESSION: MSBNK-Eawag-EQ309304
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3093
CH$NAME: Fluazifop-butyl
CH$NAME: 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid butyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.13444
CH$SMILES: O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C
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
69806-50-4
CH$LINK: KEGG
C11029
CH$LINK: PUBCHEM
CID:50897
CH$LINK: INCHIKEY
VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46142
CH$LINK: COMPTOX
DTXSID3034612
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.1426
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0f76-4190000000-233cc5e028718ddb4a9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.51
65.0387 C5H5+ 1 65.0386 1.9
73.0285 C3H5O2+ 1 73.0284 1.15
75.0231 C6H3+ 1 75.0229 2.18
91.0544 C7H7+ 1 91.0542 1.79
92.0256 C6H4O+ 1 92.0257 -1.05
92.0621 C7H8+ 1 92.0621 0.31
93.0336 C6H5O+ 1 93.0335 1.28
94.0415 C6H6O+ 1 94.0413 2.38
95.0491 C6H7O+ 1 95.0491 -0.33
103.0544 C8H7+ 1 103.0542 1.78
107.0493 C7H7O+ 1 107.0491 1.76
109.0288 C6H5O2+ 1 109.0284 3.71
109.0651 C7H9O+ 1 109.0648 2.46
111.0443 C6H7O2+ 1 111.0441 2.02
118.0653 C8H8N+ 1 118.0651 1.39
119.0494 C8H7O+ 1 119.0491 2.01
119.0605 C7H7N2+ 1 119.0604 0.88
120.0444 C7H6NO+ 1 120.0444 0.25
120.0573 C8H8O+ 1 120.057 2.95
121.0287 C7H5O2+ 1 121.0284 2.18
121.065 C8H9O+ 1 121.0648 2.14
135.0445 C8H7O2+ 1 135.0441 3.36
137.0601 C8H9O2+ 1 137.0597 2.73
141.0575 C10H7N+ 1 141.0573 1.2
144.0259 C6H4F2NO+ 1 144.0255 2.66
146.0211 C6H3F3N+ 1 146.0212 -0.48
147.0293 C6H4F3N+ 1 147.029 2
148.0374 C6H5F3N+ 1 148.0369 3.31
157.0891 C11H11N+ 2 157.0886 3.18
158.0605 C10H8NO+ 2 158.06 2.59
161.0448 C7H6F3N+ 1 161.0447 0.46
163.024 C6H4F3NO+ 1 163.0239 0.55
164.0321 C6H5F3NO+ 1 164.0318 1.8
167.0733 C12H9N+ 2 167.073 2.27
172.0367 C8H5F3N+ 1 172.0369 -0.93
176.0324 C7H5F3NO+ 1 176.0318 3.38
178.0475 C7H7F3NO+ 1 178.0474 0.31
179.0192 C6H4F3NO2+ 1 179.0189 1.71
185.0455 C9H6F3N+ 1 185.0447 4.35
185.0841 C12H11NO+ 2 185.0835 3
186.0532 C9H7F3N+ 1 186.0525 3.87
186.0718 C12H9FN+ 2 186.0714 2.24
190.0468 C11H6F2N+ 2 190.0463 2.62
198.0528 C10H7F3N+ 1 198.0525 1.41
199.0606 C10H8F3N+ 1 199.0603 1.18
200.0318 C9H5F3NO+ 1 200.0318 0.08
210.0527 C11H7F3N+ 1 210.0525 1.05
211.0609 C11H8F3N+ 1 211.0603 2.86
214.0482 C10H7F3NO+ 1 214.0474 3.71
214.0665 C13H9FNO+ 2 214.0663 0.85
216.0464 C9H8F2NO3+ 2 216.0467 -1.32
216.0624 C13H8F2N+ 2 216.0619 1.93
218.0416 C12H6F2NO+ 2 218.0412 1.99
226.0478 C11H7F3NO+ 1 226.0474 1.57
226.0843 C12H11F3N+ 1 226.0838 2.34
227.0557 C11H8F3NO+ 1 227.0552 1.98
228.0634 C11H9F3NO+ 1 228.0631 1.47
234.0726 C13H10F2NO+ 2 234.0725 0.61
235.0611 C13H8F3N+ 1 235.0603 3.08
236.0688 C13H9F3N+ 1 236.0682 2.84
238.048 C12H7F3NO+ 1 238.0474 2.25
239.0556 C12H8F3NO+ 1 239.0552 1.55
240.0634 C12H9F3NO+ 1 240.0631 1.4
253.0349 C12H6F3NO2+ 1 253.0345 1.37
253.0715 C13H10F3NO+ 1 253.0709 2.21
254.043 C12H7F3NO2+ 1 254.0423 2.72
254.0792 C13H11F3NO+ 1 254.0787 1.95
255.0507 C12H8F3NO2+ 1 255.0502 2.3
256.0585 C12H9F3NO2+ 1 256.058 2.11
262.0676 C11H11F3NO3+ 2 262.0686 -3.49
264.0635 C14H9F3NO+ 1 264.0631 1.57
267.0511 C13H8F3NO2+ 1 267.0502 3.5
268.0584 C13H9F3NO2+ 1 268.058 1.72
282.0743 C14H11F3NO2+ 1 282.0736 2.31
328.0805 C15H13F3NO4+ 1 328.0791 4.3
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
57.07 7384085.4 27
65.0387 19312187.9 71
73.0285 1833286.1 6
75.0231 375110.6 1
91.0544 268424616.8 999
92.0256 320289.3 1
92.0621 271298.8 1
93.0336 4987515.2 18
94.0415 1112037.2 4
95.0491 545287.9 2
103.0544 514580.4 1
107.0493 578922.2 2
109.0288 317659.1 1
109.0651 5769255.9 21
111.0443 7299315.1 27
118.0653 1714025.8 6
119.0494 35989344.4 133
119.0605 2026790.6 7
120.0444 459533.9 1
120.0573 2432655.4 9
121.0287 10489532.4 39
121.065 2398611.9 8
135.0445 336984 1
137.0601 442417.7 1
141.0575 1146192.5 4
144.0259 958108.5 3
146.0211 274864.7 1
147.0293 3740578.8 13
148.0374 349352.9 1
157.0891 1223739.9 4
158.0605 389472 1
161.0448 393880 1
163.024 1156089.4 4
164.0321 20093648.9 74
167.0733 2401807.9 8
172.0367 280200.6 1
176.0324 466993.9 1
178.0475 521153.3 1
179.0192 7340997.3 27
185.0455 1055667 3
185.0841 1158672.4 4
186.0532 2474521.2 9
186.0718 953946.1 3
190.0468 1134098 4
198.0528 5176387.8 19
199.0606 429675.7 1
200.0318 471122.7 1
210.0527 1092432 4
211.0609 3790462.6 14
213.079 5460346.049 20
214.0482 1346302.1 5
214.0665 1802916.8 6
216.0464 476233.4 1
216.0624 1265600.3 4
218.0416 4052561.8 15
226.0478 1707339.4 6
226.0843 8555694.4 31
227.0557 49600536.3 184
228.0634 562479 2
234.0726 1447628.5 5
235.0611 1354140.8 5
236.0688 8422717.9 31
238.048 150858044.4 561
239.0556 2296788 8
240.0634 3295854.5 12
253.0349 1179344.5 4
253.0715 1016928.8 3
254.043 68536350.1 255
254.0792 91988877.1 342
255.0507 27319626.7 101
256.0585 31265984.8 116
262.0676 363786.8 1
264.0635 4822734.8 17
267.0511 1975069.5 7
268.0584 477996.2 1
282.0743 82999180.6 308
328.0805 468462.5 1
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