ACCESSION: MSBNK-Eawag-EQ309305
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-000f-6390000000-b280dbe8868a6bf6a23b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9976 C2NO+ 1 53.9974 3.52
55.018 C3H3O+ 1 55.0178 2.71
57.07 C4H9+ 1 57.0699 2.51
63.0231 C5H3+ 1 63.0229 3.39
64.0308 C5H4+ 1 64.0308 0.91
65.0387 C5H5+ 1 65.0386 1.74
73.0285 C3H5O2+ 1 73.0284 1.56
75.0229 C6H3+ 1 75.0229 -0.35
79.0543 C6H7+ 1 79.0542 1.31
81.0338 C5H5O+ 1 81.0335 3.56
91.0544 C7H7+ 1 91.0542 1.46
92.0258 C6H4O+ 1 92.0257 1.24
92.0622 C7H8+ 1 92.0621 1.61
93.0336 C6H5O+ 1 93.0335 1.28
93.0703 C7H9+ 1 93.0699 4.12
94.0415 C6H6O+ 1 94.0413 1.85
95.0494 C6H7O+ 1 95.0491 2.41
103.0544 C8H7+ 1 103.0542 1.29
104.013 C6H2NO+ 1 104.0131 -0.58
107.0493 C7H7O+ 1 107.0491 1.02
109.0287 C6H5O2+ 1 109.0284 2.33
109.065 C7H9O+ 1 109.0648 1.55
110.0361 C6H6O2+ 1 110.0362 -1.19
111.0443 C6H7O2+ 1 111.0441 1.84
117.0574 C8H7N+ 1 117.0573 1.02
118.0652 C8H8N+ 1 118.0651 0.88
119.0493 C8H7O+ 1 119.0491 1.42
119.0605 C7H7N2+ 1 119.0604 0.8
120.0445 C7H6NO+ 1 120.0444 0.58
120.0571 C8H8O+ 1 120.057 0.86
121.0286 C7H5O2+ 1 121.0284 1.52
121.0398 C6H5N2O+ 1 121.0396 1.25
121.065 C8H9O+ 1 121.0648 1.81
130.0656 C9H8N+ 1 130.0651 3.65
131.0493 C9H7O+ 1 131.0491 1.44
135.0445 C8H7O2+ 1 135.0441 3.44
140.0496 C10H6N+ 1 140.0495 1.03
141.0575 C10H7N+ 1 141.0573 1.34
144.0261 C6H4F2NO+ 2 144.0255 3.91
145.0336 C6H5F2NO+ 1 145.0334 1.92
146.0216 C6H3F3N+ 1 146.0212 2.67
147.0293 C6H4F3N+ 1 147.029 1.53
148.0372 C6H5F3N+ 1 148.0369 2.5
152.0433 C9H6F2+ 1 152.0432 0.87
157.0889 C11H11N+ 1 157.0886 2.03
158.0603 C10H8NO+ 1 158.06 1.52
159.0482 C10H6FN+ 1 159.0479 2.15
161.0452 C7H6F3N+ 1 161.0447 2.89
163.0244 C6H4F3NO+ 1 163.0239 2.88
164.032 C6H5F3NO+ 1 164.0318 1.49
167.0733 C12H9N+ 2 167.073 2.27
168.0446 C11H6NO+ 1 168.0444 1.55
169.0523 C11H7NO+ 1 169.0522 0.56
170.0603 C11H8NO+ 1 170.06 1.29
172.0373 C8H5F3N+ 1 172.0369 2.56
178.0475 C7H7F3NO+ 1 178.0474 0.25
179.0191 C6H4F3NO2+ 1 179.0189 1.43
180.0384 C10H6F2O+ 2 180.0381 1.71
181.046 C10H7F2O+ 1 181.0459 0.45
183.0421 C10H6F3+ 1 183.0416 2.72
185.045 C9H6F3N+ 1 185.0447 1.48
185.0839 C12H11NO+ 2 185.0835 2.24
186.0527 C9H7F3N+ 1 186.0525 1.13
186.0715 C12H9FN+ 1 186.0714 0.95
188.0432 C12H6F2+ 1 188.0432 0.17
188.0509 C11H7FNO+ 2 188.0506 1.55
190.0467 C11H6F2N+ 2 190.0463 2.09
196.0563 C10H8F2NO+ 2 196.0568 -2.64
198.0529 C10H7F3N+ 1 198.0525 1.87
199.0609 C10H8F3N+ 1 199.0603 2.94
200.0321 C9H5F3NO+ 1 200.0318 1.43
200.0443 C10H7F3O+ 1 200.0444 -0.1
201.041 C11H7NO3+ 1 201.042 -5
202.0474 C9H7F3NO+ 1 202.0474 0.12
207.0494 C11H7F2NO+ 2 207.049 1.88
208.0576 C8H9F3NO2+ 2 208.058 -1.78
209.0451 C11H6F3N+ 1 209.0447 1.89
210.0529 C11H7F3N+ 1 210.0525 2.05
211.0607 C11H8F3N+ 1 211.0603 1.87
212.0699 C13H10NO2+ 1 212.0706 -3.14
213.0791 C10H12FNO3+ 2 213.0796 -2.17
214.0482 C10H7F3NO+ 1 214.0474 3.85
214.0669 C13H9FNO+ 2 214.0663 2.95
216.0462 C9H8F2NO3+ 2 216.0467 -2.3
218.0417 C12H6F2NO+ 2 218.0412 2.17
222.0533 C12H7F3N+ 1 222.0525 3.51
226.0476 C11H7F3NO+ 1 226.0474 0.82
226.0842 C12H11F3N+ 1 226.0838 1.86
227.0557 C11H8F3NO+ 1 227.0552 1.76
228.0638 C11H9F3NO+ 1 228.0631 3.05
234.0357 C12H6F2NO2+ 2 234.0361 -1.67
234.0727 C13H10F2NO+ 2 234.0725 0.7
235.0608 C13H8F3N+ 1 235.0603 1.98
236.0685 C13H9F3N+ 1 236.0682 1.57
237.0395 C12H6F3NO+ 2 237.0396 -0.21
238.0479 C12H7F3NO+ 1 238.0474 1.87
239.0556 C12H8F3NO+ 1 239.0552 1.63
240.0633 C12H9F3NO+ 1 240.0631 0.85
254.0428 C12H7F3NO2+ 1 254.0423 1.93
254.0789 C13H11F3NO+ 1 254.0787 0.77
255.0506 C12H8F3NO2+ 1 255.0502 1.75
256.0584 C12H9F3NO2+ 1 256.058 1.8
264.0635 C14H9F3NO+ 1 264.0631 1.65
267.0507 C13H8F3NO2+ 1 267.0502 2.19
282.0742 C14H11F3NO2+ 1 282.0736 2.09
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.9976 261866.5 1
55.018 357607.7 1
57.07 3862511.9 19
63.0231 253622.4 1
64.0308 315899.3 1
65.0387 41172280.8 205
73.0285 1125344.6 5
75.0229 2124469 10
79.0543 533381.7 2
81.0338 272866.1 1
91.0544 200525337.9 999
92.0258 1154859.8 5
92.0622 429598.7 2
93.0336 4260468.7 21
93.0703 303666 1
94.0415 1810671.2 9
95.0494 2260093.4 11
103.0544 1025870.9 5
104.013 369165.4 1
107.0493 1097251 5
109.0287 393586.3 1
109.065 3742596 18
110.0361 455679.1 2
111.0443 7327956.2 36
117.0574 474263.6 2
118.0652 1154322.3 5
119.0493 11080343.4 55
119.0605 1037208.4 5
120.0445 578558.7 2
120.0571 1870028.1 9
121.0286 4319289 21
121.0398 305986.5 1
121.065 1726628.6 8
130.0656 715771.1 3
131.0493 2171541.4 10
135.0445 248303.1 1
140.0496 301634.6 1
141.0575 12467505.3 62
144.0261 980037.4 4
145.0336 420887.8 2
146.0216 2335402.4 11
147.0293 5788348.1 28
148.0372 1118241.1 5
152.0433 286469.5 1
157.0889 1641047.4 8
158.0603 4243006.6 21
159.0482 421282.2 2
161.0452 546549.1 2
163.0244 2041913.2 10
164.032 29764323.9 148
167.0733 3880862.7 19
168.0446 1561395.1 7
169.0523 3411964.1 16
170.0603 519790.6 2
172.0373 1417232 7
178.0475 446430.4 2
179.0191 11082153.6 55
180.0384 1643097 8
181.046 324860 1
183.0421 706469.6 3
185.045 2121492 10
185.0839 347650.9 1
186.0527 2234701.3 11
186.0715 1229771 6
188.0432 306992.5 1
188.0509 3496854.5 17
190.0467 6958634.2 34
196.0563 311084.8 1
198.0529 7795224.2 38
199.0609 558820 2
200.0321 374934.9 1
200.0443 368556.5 1
201.041 497553.3 2
202.0474 426235.1 2
207.0494 1601392.2 7
208.0576 880929.4 4
209.0451 2053306.5 10
210.0529 4581834.1 22
211.0607 6554144.8 32
212.0699 2050044 10
213.0791 1341546.7 6
214.0482 380980.5 1
214.0669 995238.1 4
216.0462 393401.8 1
218.0417 16413609.8 81
222.0533 291416.4 1
226.0476 3651286.4 18
226.0842 3965209.4 19
227.0557 47262824.6 235
228.0638 442045.7 2
234.0357 280766.9 1
234.0727 262255.2 1
235.0608 3431361 17
236.0685 4073887.6 20
237.0395 363834.6 1
238.0479 143245706.4 713
239.0556 1134828.8 5
240.0633 1158408.4 5
254.0428 64739206.7 322
254.0789 14609095.5 72
255.0506 3695259.5 18
256.0584 10903942.9 54
264.0635 1154126.6 5
267.0507 1016329 5
282.0742 5462889.8 27
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