ACCESSION: MSBNK-Eawag-EA014756
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-0930000000-3b252e5c5a4709dc83c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0216 C6H4O2- 1 108.0217 -0.81
  158.0414 C10H5FN- 1 158.0412 1.64
  160.0376 C7H5F3N- 1 160.038 -2.05
  162.0172 C6H3F3NO- 1 162.0172 0.11
  164.0317 C9H4F2N- 1 164.0317 -0.18
  166.0301 C11H4NO- 1 166.0298 1.76
  170.0412 C11H5FN- 1 170.0412 0.11
  178.0474 C10H6F2N- 1 178.0474 0.23
  184.0385 C9H5F3N- 1 184.038 3.11
  186.0356 C11H5FNO- 2 186.0361 -2.29
  190.0467 C11H6F2N- 2 190.0474 -3.73
  198.0538 C10H7F3N- 1 198.0536 1.07
  206.042 C11H6F2NO- 2 206.0423 -1.43
  210.0535 C11H7F3N- 1 210.0536 -0.32
  212.0328 C10H5F3NO- 1 212.0329 -0.25
  226.0483 C11H7F3NO- 2 226.0485 -1.07
  253.0351 C12H6F3NO2- 2 253.0356 -1.94
  254.0292 C14H4F2N2O- 2 254.0297 -2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  108.0216 576363.7 999
  158.0414 62950.1 109
  160.0376 20620 35
  162.0172 141172.6 244
  164.0317 19992.8 34
  166.0301 20345 35
  170.0412 15689 27
  178.0474 119585 207
  184.0385 19930.5 34
  186.0356 56636 98
  190.0467 12848.3 22
  198.0538 47499.3 82
  206.042 214989.6 372
  210.0535 15106.6 26
  212.0328 32441.7 56
  226.0483 79009 136
  253.0351 103377.5 179
  254.0292 18131.7 31
//