ACCESSION: MSBNK-Eawag-EA014711
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0kbu-2190000000-c6375383fba1cd7eae02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
91.0542 C7H7+ 1 91.0542 0.26
92.0255 C6H4O+ 1 92.0257 -1.48
93.0335 C6H5O+ 1 93.0335 0.09
94.0413 C6H6O+ 1 94.0413 -0.07
109.0283 C6H5O2+ 1 109.0284 -0.6
111.044 C6H7O2+ 1 111.0441 -0.14
119.0491 C8H7O+ 1 119.0491 0.07
121.0285 C7H5O2+ 1 121.0284 0.37
121.0648 C8H9O+ 1 121.0648 0.24
141.0572 C10H7N+ 1 141.0573 -0.57
146.0214 C6H3F3N+ 1 146.0212 1.57
147.0289 C6H4F3N+ 1 147.029 -0.78
158.0601 C10H8NO+ 1 158.06 0.69
163.0238 C6H4F3NO+ 1 163.0239 -1.16
164.0318 C6H5F3NO+ 1 164.0318 0.15
167.0725 C12H9N+ 1 167.073 -2.58
179.0189 C6H4F3NO2+ 1 179.0189 0.48
186.0526 C9H7F3N+ 1 186.0525 0.43
190.0465 C11H6F2N+ 2 190.0463 1.41
198.0525 C10H7F3N+ 1 198.0525 -0.05
210.0524 C11H7F3N+ 1 210.0525 -0.33
211.0601 C11H8F3N+ 1 211.0603 -0.97
213.0782 C13H11NO2+ 1 213.0784 -1.08
218.0409 C12H6F2NO+ 2 218.0412 -1.5
226.0472 C11H7F3NO+ 2 226.0474 -1.08
226.0834 C12H11F3N+ 1 226.0838 -1.59
227.0552 C11H8F3NO+ 2 227.0552 -0.26
236.0682 C13H9F3N+ 1 236.0682 0.13
238.0474 C12H7F3NO+ 2 238.0474 -0.23
239.0553 C12H8F3NO+ 2 239.0552 0.04
254.0423 C12H7F3NO2+ 2 254.0423 -0.16
254.0784 C13H11F3NO+ 1 254.0787 -1.44
255.05 C12H8F3NO2+ 2 255.0502 -0.45
256.0578 C12H9F3NO2+ 2 256.058 -0.62
264.0624 C14H9F3NO+ 1 264.0631 -2.48
282.0735 C14H11F3NO2+ 1 282.0736 -0.39
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 42380.3 151
91.0542 213960 766
92.0255 3705.1 13
93.0335 17445 62
94.0413 2633.9 9
109.0283 2705.2 9
111.044 6546.6 23
119.0491 27121.6 97
121.0285 7830.3 28
121.0648 3228.5 11
141.0572 4114.1 14
146.0214 3638 13
147.0289 21734 77
158.0601 5363.8 19
163.0238 7944.5 28
164.0318 37526.3 134
167.0725 3413.7 12
179.0189 39780.8 142
186.0526 3373.7 12
190.0465 2186.4 7
198.0525 7333.1 26
210.0524 4649.4 16
211.0601 6153.3 22
213.0782 4792.6 17
218.0409 7855.4 28
226.0472 7194.3 25
226.0834 7576.3 27
227.0552 177581.8 636
236.0682 10641.1 38
238.0474 278710.2 999
239.0553 3213.6 11
254.0423 186968.9 670
254.0784 65586.8 235
255.05 52949.4 189
256.0578 109450.3 392
264.0624 4158.3 14
282.0735 62035.6 222
//
