ACCESSION: MSBNK-Eawag-EA014755
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 NEGATIVE
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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.0639
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0646
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$SPLASH: splash10-0pdi-0490000000-eb1600086ed5684f78d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.014 C3H3O2- 1 71.0139 1.51
  108.0216 C6H4O2- 1 108.0217 -1.18
  150.0356 C11H4N- 2 150.0349 4.65
  162.0171 C6H3F3NO- 1 162.0172 -1
  170.0407 C11H5FN- 1 170.0412 -2.53
  178.047 C10H6F2N- 1 178.0474 -2.24
  186.0367 C11H5FNO- 2 186.0361 3.57
  190.0476 C11H6F2N- 2 190.0474 1.37
  198.0534 C10H7F3N- 1 198.0536 -0.95
  199.0251 C9H4F3NO- 1 199.025 0.42
  200.0329 C9H5F3NO- 1 200.0329 0.09
  206.0421 C11H6F2NO- 2 206.0423 -1.13
  210.0539 C11H7F3N- 1 210.0536 1.44
  212.032 C10H5F3NO- 2 212.0329 -4.11
  226.0482 C11H7F3NO- 2 226.0485 -1.51
  234.0361 C12H6F2NO2- 2 234.0372 -4.65
  253.0355 C12H6F3NO2- 2 253.0356 -0.32
  254.0431 C12H7F3NO2- 2 254.0434 -1.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.014 25101.3 53
  108.0216 376879.7 806
  150.0356 23995.2 51
  162.0171 56379.5 120
  170.0407 21136.1 45
  178.047 68660.6 146
  186.0367 28740.4 61
  190.0476 36900 79
  198.0534 126272.5 270
  199.0251 98489.5 210
  200.0329 30055 64
  206.0421 399127.4 854
  210.0539 71765.6 153
  212.032 87391.4 187
  226.0482 466612.4 999
  234.0361 60897.5 130
  253.0355 171240.2 366
  254.0431 437601.8 936
//