ACCESSION: MSBNK-Eawag-EA014712
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0fvu-4590000000-caf5a389f831f051ca23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0308 C5H4+ 1 64.0308 0.76
65.0386 C5H5+ 1 65.0386 -0.25
75.0231 C6H3+ 1 75.0229 2.58
77.0384 C6H5+ 1 77.0386 -1.9
81.0336 C5H5O+ 1 81.0335 0.73
91.0543 C7H7+ 1 91.0542 0.37
92.0257 C6H4O+ 1 92.0257 0.37
93.0335 C6H5O+ 1 93.0335 -0.01
94.0414 C6H6O+ 1 94.0413 0.89
109.0287 C6H5O2+ 1 109.0284 2.97
110.0362 C6H6O2+ 1 110.0362 -0.37
111.0439 C6H7O2+ 1 111.0441 -1.67
119.0492 C8H7O+ 1 119.0491 0.58
121.0284 C7H5O2+ 1 121.0284 -0.38
121.0396 C6H5N2O+ 1 121.0396 0.01
121.0645 C8H9O+ 1 121.0648 -1.99
131.0491 C9H7O+ 1 131.0491 -0.54
141.0573 C10H7N+ 1 141.0573 0.21
142.0419 C7H7FO2+ 2 142.0425 -4.01
144.026 C6H4F2NO+ 2 144.0255 3.15
146.0212 C6H3F3N+ 1 146.0212 0.14
147.029 C6H4F3N+ 1 147.029 -0.17
152.0439 C9H6F2+ 2 152.0432 4.42
158.0601 C10H8NO+ 1 158.06 0.31
163.024 C6H4F3NO+ 1 163.0239 0.06
164.0318 C6H5F3NO+ 1 164.0318 0.4
167.0725 C12H9N+ 1 167.073 -2.76
168.0446 C11H6NO+ 1 168.0444 1.01
169.0524 C11H7NO+ 1 169.0522 1.09
179.0189 C6H4F3NO2+ 1 179.0189 0.09
180.0381 C10H6F2O+ 1 180.0381 -0.01
185.0453 C9H6F3N+ 1 185.0447 3.05
188.0507 C11H7FNO+ 1 188.0506 0.27
190.0462 C11H6F2N+ 1 190.0463 -0.22
191.041 C10H5F2N2+ 1 191.0415 -2.83
198.0524 C10H7F3N+ 1 198.0525 -0.46
199.0596 C10H8F3N+ 1 199.0603 -3.49
207.0493 C11H7F2NO+ 2 207.049 1.3
208.0564 C11H8F2NO+ 2 208.0568 -1.95
209.0448 C11H6F3N+ 1 209.0447 0.45
210.0523 C11H7F3N+ 1 210.0525 -0.91
211.0607 C11H8F3N+ 1 211.0603 1.54
218.0412 C12H6F2NO+ 1 218.0412 0.2
226.0473 C11H7F3NO+ 2 226.0474 -0.69
227.0552 C11H8F3NO+ 2 227.0552 -0.26
236.068 C13H9F3N+ 1 236.0682 -0.47
238.0474 C12H7F3NO+ 2 238.0474 -0.19
254.0423 C12H7F3NO2+ 2 254.0423 -0.23
256.0578 C12H9F3NO2+ 2 256.058 -0.66
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
64.0308 3474.8 17
65.0386 73486.3 377
75.0231 2772.2 14
77.0384 2183.2 11
81.0336 2374.2 12
91.0543 149647.2 767
92.0257 12161.3 62
93.0335 11604.1 59
94.0414 6401.4 32
109.0287 3278.1 16
110.0362 2897.4 14
111.0439 5651.5 28
119.0492 8337.5 42
121.0284 4437.4 22
121.0396 5433.6 27
121.0645 2984.1 15
131.0491 9934.5 50
141.0573 26793.3 137
142.0419 1739 8
144.026 2270.4 11
146.0212 13918.9 71
147.029 31960.5 163
152.0439 2154.9 11
158.0601 22218.2 113
163.024 11696.2 60
164.0318 70490.5 361
167.0725 3066.3 15
168.0446 4039.3 20
169.0524 6205.3 31
179.0189 60434 310
180.0381 5551.8 28
185.0453 2744.3 14
188.0507 6682.5 34
190.0462 14431.9 74
191.041 2901 14
198.0524 21567.2 110
199.0596 2771.1 14
207.0493 5977.6 30
208.0564 5125.5 26
209.0448 4368.1 22
210.0523 11657.6 59
211.0607 6833.2 35
218.0412 31717.3 162
226.0473 11468.8 58
227.0552 135250.3 693
236.068 3589.4 18
238.0474 194711.5 999
254.0423 149528.8 767
256.0578 27172.4 139
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