ACCESSION: MSBNK-Eawag-EA014704
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0kai-1090000000-6011a100593693163162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
91.0542 C7H7+ 1 91.0542 0.15
93.0333 C6H5O+ 1 93.0335 -2.49
119.0491 C8H7O+ 1 119.0491 -0.09
121.0285 C7H5O2+ 1 121.0284 1.03
121.0643 C8H9O+ 1 121.0648 -4.39
147.0285 C6H4F3N+ 1 147.029 -3.44
164.0316 C6H5F3NO+ 1 164.0318 -1.31
179.0186 C6H4F3NO2+ 2 179.0189 -1.64
213.0788 C13H11NO2+ 2 213.0784 1.92
226.0838 C12H11F3N+ 1 226.0838 0
227.0551 C11H8F3NO+ 2 227.0552 -0.44
236.0673 C13H9F3N+ 1 236.0682 -3.64
238.0472 C12H7F3NO+ 2 238.0474 -0.86
239.0555 C12H8F3NO+ 1 239.0552 1
254.0424 C12H7F3NO2+ 2 254.0423 0.36
254.0786 C13H11F3NO+ 1 254.0787 -0.61
255.05 C12H8F3NO2+ 2 255.0502 -0.76
256.0577 C12H9F3NO2+ 2 256.058 -0.97
264.0627 C14H9F3NO+ 1 264.0631 -1.5
282.0735 C14H11F3NO2+ 1 282.0736 -0.53
328.0785 C15H13F3NO4+ 1 328.0791 -1.86
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0386 16533 18
91.0542 355386.6 397
93.0333 7417.5 8
119.0491 70156.9 78
121.0285 20664.7 23
121.0643 3650.9 4
147.0285 5628.5 6
164.0316 19268.6 21
179.0186 12007.9 13
213.0788 9481.2 10
226.0838 16253.3 18
227.0551 100984.2 112
236.0673 12303.6 13
238.0472 230221.2 257
239.0555 4228.5 4
254.0424 196299.6 219
254.0786 397033 443
255.05 359971.5 402
256.0577 279968.9 312
264.0627 8059.3 9
282.0735 894101.5 999
328.0785 82516.9 92
//
