ACCESSION: MSBNK-Eawag-EA014713
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-0hi6-3940000000-63e2695fed23125d7bb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.74
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 -0.41
75.0229 C6H3+ 1 75.0229 0.05
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.84
81.0335 C5H5O+ 1 81.0335 -0.39
91.0542 C7H7+ 1 91.0542 -0.07
92.0256 C6H4O+ 1 92.0257 -0.28
93.0335 C6H5O+ 1 93.0335 -0.44
94.0413 C6H6O+ 1 94.0413 -0.28
103.0542 C8H7+ 1 103.0542 -0.26
104.013 C6H2NO+ 1 104.0131 -1.15
109.0284 C6H5O2+ 1 109.0284 -0.15
110.0363 C6H6O2+ 1 110.0362 0.45
120.0442 C7H6NO+ 1 120.0444 -1.5
121.0396 C6H5N2O+ 1 121.0396 -0.41
126.0149 C6H2F2N+ 1 126.015 -0.33
127.0227 C6H3F2N+ 1 127.0228 -0.68
130.0651 C9H8N+ 1 130.0651 -0.43
131.0491 C9H7O+ 1 131.0491 -0.24
133.0448 C9H6F+ 1 133.0448 0.11
140.0494 C10H6N+ 1 140.0495 -0.9
141.0573 C10H7N+ 1 141.0573 -0.22
144.0253 C6H4F2NO+ 1 144.0255 -1.92
145.0333 C6H5F2NO+ 1 145.0334 -0.56
146.0212 C6H3F3N+ 1 146.0212 -0.14
147.029 C6H4F3N+ 1 147.029 -0.24
151.0351 C9H5F2+ 1 151.0354 -1.61
152.0431 C9H6F2+ 1 152.0432 -0.97
158.06 C10H8NO+ 1 158.06 0
159.0479 C10H6FN+ 1 159.0479 0.01
163.0239 C6H4F3NO+ 1 163.0239 -0.06
164.0318 C6H5F3NO+ 1 164.0318 -0.09
167.0727 C12H9N+ 1 167.073 -1.26
168.0444 C11H6NO+ 1 168.0444 -0.18
169.052 C11H7NO+ 1 169.0522 -1.1
177.0585 C10H8FNO+ 1 177.0584 0.15
178.0461 C10H6F2N+ 1 178.0463 -0.91
179.0188 C6H4F3NO2+ 1 179.0189 -0.3
180.0381 C10H6F2O+ 1 180.0381 -0.35
185.0447 C9H6F3N+ 1 185.0447 -0.14
186.052 C9H7F3N+ 1 186.0525 -2.8
187.0431 C11H6FNO+ 2 187.0428 1.59
188.0506 C11H7FNO+ 1 188.0506 -0.26
190.0462 C11H6F2N+ 1 190.0463 -0.27
191.0419 C10H5F2N2+ 2 191.0415 1.72
198.0524 C10H7F3N+ 1 198.0525 -0.61
199.0365 C10H6F3O+ 1 199.0365 -0.33
206.0409 C14H5FN+ 2 206.0401 4.01
207.049 C11H7F2NO+ 1 207.049 -0.3
208.0569 C11H8F2NO+ 1 208.0568 0.35
209.0446 C11H6F3N+ 1 209.0447 -0.17
210.0523 C11H7F3N+ 1 210.0525 -1.05
211.0602 C11H8F3N+ 1 211.0603 -0.83
218.0411 C12H6F2NO+ 2 218.0412 -0.4
226.0474 C11H7F3NO+ 2 226.0474 -0.24
227.0552 C11H8F3NO+ 2 227.0552 -0.35
235.0599 C13H8F3N+ 1 235.0603 -1.81
238.0472 C12H7F3NO+ 2 238.0474 -0.82
254.0422 C12H7F3NO2+ 2 254.0423 -0.71
256.0572 C12H9F3NO2+ 2 256.058 -3.12
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
63.0229 3791.6 47
64.0308 4519.1 56
65.0386 67587.7 837
75.0229 4446 55
77.0385 3055.5 37
78.0338 1370 16
81.0335 3574.1 44
91.0542 76807.6 952
92.0256 9518.5 117
93.0335 3587.8 44
94.0413 9171.3 113
103.0542 2934.1 36
104.013 3210.1 39
109.0284 3716.5 46
110.0363 4127.1 51
120.0442 1820.5 22
121.0396 4502.2 55
126.0149 5356.3 66
127.0227 10417.6 129
130.0651 9435.4 116
131.0491 26019.8 322
133.0448 2504.1 31
140.0494 4049.9 50
141.0573 42414.5 525
144.0253 1579.3 19
145.0333 3269.3 40
146.0212 25970.1 321
147.029 32801.7 406
151.0351 1612.5 19
152.0431 3465.3 42
158.06 24692 306
159.0479 2053.7 25
163.0239 6059.5 75
164.0318 73204.9 907
167.0727 2158.6 26
168.0444 12738.5 157
169.052 5852.3 72
177.0585 1540.4 19
178.0461 1335.6 16
179.0188 53565 663
180.0381 11133.1 138
185.0447 3095 38
186.052 1773.7 21
187.0431 2118.6 26
188.0506 8172.4 101
190.0462 17222.9 213
191.0419 2330.4 28
198.0524 22630.4 280
199.0365 2720.6 33
206.0409 2242.7 27
207.049 5079.2 62
208.0569 4203.8 52
209.0446 6566.4 81
210.0523 7156.3 88
211.0602 4713.5 58
218.0411 21986.1 272
226.0474 12544.2 155
227.0552 40218.7 498
235.0599 2446.4 30
238.0472 52270.7 647
254.0422 80590.1 999
256.0572 1633.1 20
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