ACCESSION: MSBNK-Eawag-EA014710
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0kai-1090000000-3a384348581d0b837385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.87
91.0542 C7H7+ 1 91.0542 0.15
93.0336 C6H5O+ 1 93.0335 0.85
119.0491 C8H7O+ 1 119.0491 -0.01
121.0284 C7H5O2+ 1 121.0284 -0.05
147.0288 C6H4F3N+ 1 147.029 -1.8
163.0247 C6H4F3NO+ 1 163.0239 4.79
164.0317 C6H5F3NO+ 1 164.0318 -0.52
179.0187 C6H4F3NO2+ 1 179.0189 -0.81
213.0784 C13H11NO2+ 1 213.0784 -0.09
226.0469 C11H7F3NO+ 2 226.0474 -2.19
226.0839 C12H11F3N+ 1 226.0838 0.22
227.0551 C11H8F3NO+ 2 227.0552 -0.48
236.068 C13H9F3N+ 1 236.0682 -0.64
238.0473 C12H7F3NO+ 2 238.0474 -0.65
240.0619 C15H8F2N+ 2 240.0619 -0.22
254.0424 C12H7F3NO2+ 2 254.0423 0.2
254.0786 C13H11F3NO+ 1 254.0787 -0.61
255.05 C12H8F3NO2+ 2 255.0502 -0.45
256.0578 C12H9F3NO2+ 2 256.058 -0.74
264.0624 C14H9F3NO+ 1 264.0631 -2.44
282.0736 C14H11F3NO2+ 1 282.0736 -0.14
328.0789 C15H13F3NO4+ 1 328.0791 -0.67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0385 11577.3 22
91.0542 205420.1 403
93.0336 5234.4 10
119.0491 40907.6 80
121.0284 14791.8 29
147.0288 3371.7 6
163.0247 2780 5
164.0317 11493.3 22
179.0187 7668.7 15
213.0784 6203.1 12
226.0469 2721.3 5
226.0839 10870.3 21
227.0551 59274.4 116
236.068 4911.1 9
238.0473 115380.9 226
240.0619 3981.5 7
254.0424 115495.5 226
254.0786 220358.5 432
255.05 220652.9 432
256.0578 170890 335
264.0624 5350.8 10
282.0736 509190.7 999
328.0789 53586.3 105
//
