ACCESSION: MSBNK-Eawag-EA014762
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 75%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 10.8 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$SPLASH: splash10-0a4i-0940000000-62e2c576564232d5a444
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0216 C6H4O2- 1 108.0217 -0.72
  150.0353 C11H4N- 1 150.0349 2.58
  158.0411 C10H5FN- 1 158.0412 -0.07
  162.0171 C6H3F3NO- 1 162.0172 -0.81
  164.0313 C9H4F2N- 1 164.0317 -2.62
  166.0296 C11H4NO- 1 166.0298 -1.43
  170.0404 C11H5FN- 2 170.0412 -4.24
  178.0472 C10H6F2N- 1 178.0474 -0.73
  184.0381 C9H5F3N- 1 184.038 0.99
  186.0353 C11H5FNO- 2 186.0361 -4.28
  198.0532 C10H7F3N- 1 198.0536 -2.21
  199.0243 C9H4F3NO- 2 199.025 -3.85
  206.0419 C11H6F2NO- 2 206.0423 -1.72
  210.0546 C11H7F3N- 1 210.0536 4.87
  212.0324 C10H5F3NO- 2 212.0329 -2.18
  226.0482 C11H7F3NO- 2 226.0485 -1.29
  253.0356 C12H6F3NO2- 2 253.0356 0.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  108.0216 308133.4 999
  150.0353 8388.8 27
  158.0411 28598.9 92
  162.0171 87130.8 282
  164.0313 18053.9 58
  166.0296 17828.6 57
  170.0404 11344.6 36
  178.0472 72086.8 233
  184.0381 11803.6 38
  186.0353 27886.5 90
  198.0532 39886.1 129
  199.0243 20039.7 64
  206.0419 155409.4 503
  210.0546 9380.4 30
  212.0324 27877.6 90
  226.0482 58366.9 189
  253.0356 46725.2 151
//