ACCESSION: MSBNK-Eawag-EA014707
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 147
CH$NAME: Fluazifop
CH$NAME: 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12F3NO4
CH$EXACT_MASS: 327.0724
CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS
69335-91-7
CH$LINK: PUBCHEM
CID:91701
CH$LINK: INCHIKEY
YUVKUEAFAVKILW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82803
CH$LINK: COMPTOX
DTXSID3058163
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.0794
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0hi6-3950000000-7e92f4ad6e779c8e630a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.8
64.0308 C5H4+ 1 64.0308 1.23
65.0386 C5H5+ 1 65.0386 -0.41
75.0229 C6H3+ 1 75.0229 -0.35
77.0386 C6H5+ 1 77.0386 0.17
78.0335 C5H4N+ 1 78.0338 -4.3
81.0331 C5H5O+ 1 81.0335 -4.95
91.0542 C7H7+ 1 91.0542 -0.29
92.0256 C6H4O+ 1 92.0257 -0.18
93.0332 C6H5O+ 1 93.0335 -2.59
94.0413 C6H6O+ 1 94.0413 -0.39
103.0541 C8H7+ 1 103.0542 -1.52
104.0131 C6H2NO+ 1 104.0131 0.29
109.0283 C6H5O2+ 1 109.0284 -1.15
110.0359 C6H6O2+ 1 110.0362 -2.82
111.0437 C6H7O2+ 1 111.0441 -3.2
119.0491 C8H7O+ 1 119.0491 -0.01
120.0438 C7H6NO+ 1 120.0444 -4.58
121.0279 C7H5O2+ 1 121.0284 -4.01
121.0393 C6H5N2O+ 1 121.0396 -2.8
126.0147 C6H2F2N+ 1 126.015 -2.24
127.0229 C6H3F2N+ 1 127.0228 0.73
130.0651 C9H8N+ 1 130.0651 -0.27
131.0491 C9H7O+ 1 131.0491 -0.39
133.0452 C9H6F+ 1 133.0448 2.97
140.0495 C10H6N+ 1 140.0495 0.1
141.0572 C10H7N+ 1 141.0573 -0.43
142.0423 C7H7FO2+ 1 142.0425 -1.33
145.033 C6H5F2NO+ 1 145.0334 -2.42
146.0211 C6H3F3N+ 1 146.0212 -0.55
147.029 C6H4F3N+ 1 147.029 -0.38
148.0369 C6H5F3N+ 1 148.0369 0
151.0357 C9H5F2+ 1 151.0354 1.83
152.0437 C9H6F2+ 2 152.0432 3.43
158.06 C10H8NO+ 1 158.06 -0.51
159.0478 C10H6FN+ 1 159.0479 -0.31
163.0241 C6H4F3NO+ 1 163.0239 0.92
164.0317 C6H5F3NO+ 1 164.0318 -0.46
168.0441 C11H6NO+ 1 168.0444 -1.61
169.0519 C11H7NO+ 1 169.0522 -1.86
177.0584 C10H8FNO+ 1 177.0584 -0.36
178.0471 C10H6F2N+ 2 178.0463 4.37
179.0188 C6H4F3NO2+ 1 179.0189 -0.25
180.0383 C10H6F2O+ 1 180.0381 0.93
185.0456 C9H6F3N+ 1 185.0447 4.78
187.0423 C11H6FNO+ 2 187.0428 -2.8
188.0508 C11H7FNO+ 1 188.0506 1.02
190.0462 C11H6F2N+ 1 190.0463 -0.59
198.0523 C10H7F3N+ 1 198.0525 -0.86
199.0359 C10H6F3O+ 2 199.0365 -3.3
199.0605 C10H8F3N+ 1 199.0603 0.98
206.0398 C14H5FN+ 1 206.0401 -1.33
207.049 C11H7F2NO+ 1 207.049 -0.1
208.0573 C11H8F2NO+ 2 208.0568 1.94
209.0445 C11H6F3N+ 1 209.0447 -0.93
210.0526 C11H7F3N+ 1 210.0525 0.28
211.0605 C11H8F3N+ 1 211.0603 0.92
218.0413 C12H6F2NO+ 2 218.0412 0.66
226.0472 C11H7F3NO+ 2 226.0474 -0.82
227.0549 C11H8F3NO+ 2 227.0552 -1.41
235.0621 C15H9NO2+ 1 235.0628 -2.89
238.0472 C12H7F3NO+ 2 238.0474 -1.03
254.0422 C12H7F3NO2+ 2 254.0423 -0.55
256.0592 C12H9F3NO2+ 2 256.058 4.65
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
63.023 7562.8 42
64.0308 10453.5 59
65.0386 132680.3 752
75.0229 13700.8 77
77.0386 8107.1 45
78.0335 5176.3 29
81.0331 5866 33
91.0542 144583.9 820
92.0256 20418.7 115
93.0332 10068.5 57
94.0413 19230.5 109
103.0541 5121.4 29
104.0131 6026.5 34
109.0283 8189.5 46
110.0359 7113.3 40
111.0437 5463.4 30
119.0491 2891 16
120.0438 8155.4 46
121.0279 3516.3 19
121.0393 9131.4 51
126.0147 9754.1 55
127.0229 18497.5 104
130.0651 21648.5 122
131.0491 57414.9 325
133.0452 5447.6 30
140.0495 8365.2 47
141.0572 84840.4 481
142.0423 3011.5 17
145.033 8224.9 46
146.0211 42134 239
147.029 65210.6 370
148.0369 4681 26
151.0357 4447.6 25
152.0437 5897.9 33
158.06 49276.2 279
159.0478 6293.8 35
163.0241 12009.7 68
164.0317 142780.6 810
168.0441 18213.4 103
169.0519 8646.2 49
177.0584 4910.6 27
178.0471 7461.9 42
179.0188 98089.2 556
180.0383 18702.1 106
185.0456 11014.2 62
187.0423 5495.1 31
188.0508 16713 94
190.0462 28160.8 159
198.0523 41966.4 238
199.0359 3607.9 20
199.0605 3457.5 19
206.0398 4453.5 25
207.049 14682.1 83
208.0573 8686.4 49
209.0445 23767.1 134
210.0526 15272 86
211.0605 8638.5 49
218.0413 42935.4 243
226.0472 23479.5 133
227.0549 82917.6 470
235.0621 4756.3 26
238.0472 110968.6 629
254.0422 176067.6 999
256.0592 5130.6 29
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