ACCESSION: MSBNK-Eawag-EA014705
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0kbu-2190000000-1fb273afb25bb775dd47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
91.0543 C7H7+ 1 91.0542 0.59
92.0255 C6H4O+ 1 92.0257 -2.13
93.0335 C6H5O+ 1 93.0335 -0.12
94.0412 C6H6O+ 1 94.0413 -1.77
111.0445 C6H7O2+ 1 111.0441 4
119.0491 C8H7O+ 1 119.0491 -0.43
121.0284 C7H5O2+ 1 121.0284 -0.3
121.0648 C8H9O+ 1 121.0648 0.24
141.0568 C10H7N+ 1 141.0573 -3.55
146.0212 C6H3F3N+ 1 146.0212 -0.28
147.029 C6H4F3N+ 1 147.029 -0.51
148.0368 C6H5F3N+ 1 148.0369 -0.61
158.06 C10H8NO+ 1 158.06 -0.25
163.024 C6H4F3NO+ 1 163.0239 0
164.0317 C6H5F3NO+ 1 164.0318 -0.27
179.0189 C6H4F3NO2+ 1 179.0189 0.09
186.0528 C9H7F3N+ 1 186.0525 1.77
198.0522 C10H7F3N+ 1 198.0525 -1.36
199.0608 C10H8F3N+ 1 199.0603 2.54
210.0517 C11H7F3N+ 1 210.0525 -3.71
211.0601 C11H8F3N+ 1 211.0603 -1.02
213.0791 C13H11NO2+ 2 213.0784 3
218.0408 C12H6F2NO+ 2 218.0412 -1.96
226.0473 C11H7F3NO+ 2 226.0474 -0.64
226.0838 C12H11F3N+ 1 226.0838 -0.13
227.0551 C11H8F3NO+ 2 227.0552 -0.62
235.0612 C13H8F3N+ 1 235.0603 3.64
236.0675 C13H9F3N+ 1 236.0682 -2.67
238.0473 C12H7F3NO+ 2 238.0474 -0.61
240.0609 C15H8F2N+ 2 240.0619 -4.42
254.0423 C12H7F3NO2+ 2 254.0423 -0.04
254.0785 C13H11F3NO+ 1 254.0787 -1.08
255.0502 C12H8F3NO2+ 2 255.0502 0.14
256.0578 C12H9F3NO2+ 2 256.058 -0.66
264.0617 C11H11F3O4+ 1 264.0604 4.98
282.0736 C14H11F3NO2+ 1 282.0736 -0.25
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 79896.7 154
91.0543 407038.9 785
92.0255 8019.7 15
93.0335 29879.8 57
94.0412 4881.6 9
111.0445 6117.5 11
119.0491 50219.6 96
121.0284 15055.9 29
121.0648 5831.5 11
141.0568 5210.7 10
146.0212 6910.9 13
147.029 39172.3 75
148.0368 4112.3 7
158.06 7861.3 15
163.024 11884.5 22
164.0317 66728.8 128
179.0189 74917.2 144
186.0528 10008.9 19
198.0522 17391.8 33
199.0608 4123.4 7
210.0517 5217.1 10
211.0601 10705.6 20
213.0791 8516.8 16
218.0408 11806.8 22
226.0473 17958.2 34
226.0838 15475 29
227.0551 323740.2 624
235.0612 4484.2 8
236.0675 17147.5 33
238.0473 517758 999
240.0609 4798.6 9
254.0423 325287 627
254.0785 137189.9 264
255.0502 99273.5 191
256.0578 200194.3 386
264.0617 5356.7 10
282.0736 93735 180
//
