ACCESSION: MSBNK-Eawag-EQ309306
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-00kf-9880000000-9bfedf5748c4c81c859b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.9977 C2NO+ 1 53.9974 4.44
55.0179 C3H3O+ 1 55.0178 1.43
57.07 C4H9+ 1 57.0699 2.86
63.023 C5H3+ 1 63.0229 1.17
64.0309 C5H4+ 1 64.0308 2.32
65.0387 C5H5+ 1 65.0386 1.9
73.0285 C3H5O2+ 1 73.0284 1.7
75.023 C6H3+ 1 75.0229 1.25
79.0544 C6H7+ 1 79.0542 1.69
81.0336 C5H5O+ 1 81.0335 1.34
91.0544 C7H7+ 1 91.0542 1.57
92.0258 C6H4O+ 1 92.0257 1.13
92.0622 C7H8+ 1 92.0621 1.07
93.0336 C6H5O+ 1 93.0335 0.95
93.07 C7H9+ 1 93.0699 1.75
94.0414 C6H6O+ 1 94.0413 1.1
95.0493 C6H7O+ 1 95.0491 1.56
103.0544 C8H7+ 1 103.0542 2.07
104.0134 C6H2NO+ 1 104.0131 2.5
107.0493 C7H7O+ 1 107.0491 1.11
109.0286 C6H5O2+ 1 109.0284 1.78
109.0649 C7H9O+ 1 109.0648 0.54
110.0364 C6H6O2+ 1 110.0362 1.45
111.0443 C6H7O2+ 1 111.0441 2.2
117.0573 C8H7N+ 1 117.0573 0.42
118.0651 C8H8N+ 1 118.0651 -0.22
119.0493 C8H7O+ 1 119.0491 1.33
120.0445 C7H6NO+ 1 120.0444 1.16
120.0571 C8H8O+ 1 120.057 0.78
121.0286 C7H5O2+ 1 121.0284 1.85
121.0397 C6H5N2O+ 1 121.0396 0.67
121.065 C8H9O+ 1 121.0648 1.89
130.0654 C9H8N+ 1 130.0651 2.03
131.0494 C9H7O+ 1 131.0491 1.82
140.0497 C10H6N+ 1 140.0495 1.67
141.0575 C10H7N+ 1 141.0573 1.56
144.0259 C6H4F2NO+ 1 144.0255 2.73
145.0336 C6H5F2NO+ 1 145.0334 1.78
146.0215 C6H3F3N+ 1 146.0212 2.12
147.0293 C6H4F3N+ 1 147.029 1.94
148.037 C6H5F3N+ 1 148.0369 0.81
152.0435 C9H6F2+ 1 152.0432 1.72
157.0887 C11H11N+ 1 157.0886 0.57
158.0604 C10H8NO+ 1 158.06 2.09
159.0481 C10H6FN+ 1 159.0479 1.45
161.0453 C7H6F3N+ 1 161.0447 3.51
163.0244 C6H4F3NO+ 1 163.0239 2.52
164.032 C6H5F3NO+ 1 164.0318 1.37
167.0733 C12H9N+ 1 167.073 1.79
168.0446 C11H6NO+ 1 168.0444 1.31
169.0525 C11H7NO+ 2 169.0522 1.8
170.0604 C11H8NO+ 2 170.06 2.12
172.037 C8H5F3N+ 1 172.0369 1.04
176.0322 C7H5F3NO+ 1 176.0318 2.19
178.0471 C7H7F3NO+ 2 178.0474 -1.82
179.0192 C6H4F3NO2+ 1 179.0189 1.71
180.0384 C10H6F2O+ 2 180.0381 1.71
181.0463 C10H7F2O+ 2 181.0459 2.22
183.0422 C10H6F3+ 1 183.0416 3.33
185.0453 C9H6F3N+ 1 185.0447 3.16
186.0715 C12H9FN+ 1 186.0714 0.95
188.0431 C12H6F2+ 1 188.0432 -0.36
188.0511 C11H7FNO+ 2 188.0506 2.72
190.0466 C11H6F2N+ 2 190.0463 1.94
196.0565 C10H8F2NO+ 2 196.0568 -2.02
198.053 C10H7F3N+ 1 198.0525 2.42
199.0605 C10H8F3N+ 1 199.0603 0.73
200.0318 C9H5F3NO+ 1 200.0318 0.38
200.0446 C10H7F3O+ 1 200.0444 1.4
201.0418 C11H7NO3+ 1 201.042 -1.12
202.0475 C9H7F3NO+ 1 202.0474 0.27
207.0494 C11H7F2NO+ 2 207.049 1.68
208.0574 C8H9F3NO2+ 2 208.058 -2.59
209.0451 C11H6F3N+ 1 209.0447 1.74
210.053 C11H7F3N+ 1 210.0525 2.33
211.0607 C11H8F3N+ 1 211.0603 1.87
212.0702 C13H10NO2+ 1 212.0706 -1.96
214.0669 C13H9FNO+ 2 214.0663 2.9
216.0622 C13H8F2N+ 2 216.0619 1.29
218.0417 C12H6F2NO+ 2 218.0412 2.22
222.053 C12H7F3N+ 1 222.0525 2.21
226.0479 C11H7F3NO+ 1 226.0474 2.06
226.0842 C12H11F3N+ 1 226.0838 1.59
227.0557 C11H8F3NO+ 1 227.0552 1.85
234.0365 C12H6F2NO2+ 2 234.0361 1.45
235.0609 C13H8F3N+ 1 235.0603 2.23
236.0682 C13H9F3N+ 1 236.0682 0.04
237.0398 C12H6F3NO+ 1 237.0396 0.93
238.0479 C12H7F3NO+ 1 238.0474 1.95
239.0563 C12H8F3NO+ 1 239.0552 4.35
254.0428 C12H7F3NO2+ 1 254.0423 1.89
255.0509 C12H8F3NO2+ 1 255.0502 2.73
256.0584 C12H9F3NO2+ 1 256.058 1.41
282.0745 C14H11F3NO2+ 1 282.0736 2.87
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
53.9977 258111 1
55.0179 323818.1 1
57.07 2587094.8 14
63.023 1790778 10
64.0309 606540.1 3
65.0387 80731406.7 463
73.0285 386392.8 2
75.023 6562064.9 37
79.0544 1185289.9 6
81.0336 1762694.3 10
91.0544 173904673.6 999
92.0258 3932999.4 22
92.0622 1384280.8 7
93.0336 1575047.6 9
93.07 577237.2 3
94.0414 3299987.4 18
95.0493 5328203.5 30
103.0544 1493688.2 8
104.0134 4031214.1 23
107.0493 573498.6 3
109.0286 1236709.9 7
109.0649 1072208 6
110.0364 1069187.8 6
111.0443 4973914.3 28
117.0573 1382511.7 7
118.0651 443617.4 2
119.0493 4112185.9 23
120.0445 1311034.5 7
120.0571 1469261.6 8
121.0286 3257923.8 18
121.0397 401638.6 2
121.065 445625.5 2
130.0654 4471445.9 25
131.0494 11023013.7 63
133.045 2345683.979 13
140.0497 3296711 18
141.0575 36945643.8 212
144.0259 400695.4 2
145.0336 2322619.9 13
146.0215 7788258 44
147.0293 8728267.5 50
148.037 1826645 10
152.0435 1797085.9 10
157.0887 1195819.4 6
158.0604 11262889.6 64
159.0481 1623814.1 9
161.0453 1032762.9 5
163.0244 1841841.8 10
164.032 58410521.9 335
167.0733 3884614 22
168.0446 8106495.3 46
169.0525 6602387 37
170.0604 587190.1 3
172.037 1232022.6 7
176.0322 503769.8 2
178.0471 1152609.5 6
179.0192 15925877.9 91
180.0384 3988329.9 22
181.0463 2053410 11
183.0422 2002558.7 11
185.0453 4445013.3 25
186.0541 2182834.733 12
186.0715 449319.5 2
188.0431 458106.5 2
188.0511 6717474.8 38
190.0466 16882007.8 96
196.0565 983111.1 5
198.053 12323872.3 70
199.0605 598533 3
200.0318 1113041 6
200.0446 1439647.3 8
201.0418 2237342.1 12
202.0475 1862768.4 10
207.0494 4025146.8 23
208.0574 2249792.4 12
209.0451 6860533.7 39
210.053 7062753.5 40
211.0607 7012507.7 40
212.0702 2269125 13
214.0669 618750.7 3
216.0622 946086 5
218.0417 30438789.7 174
222.053 348546.3 2
226.0479 6163141.7 35
226.0842 947652 5
227.0557 32534424 186
234.0365 1424669.3 8
235.0609 4148295.6 23
236.0682 1362616.7 7
237.0398 964286.3 5
238.0479 87551192.7 502
239.0563 585055.1 3
254.0428 59578943.5 342
255.0509 286349.7 1
256.0584 2159249.5 12
282.0745 490848.9 2
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