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MassBank Record: MSBNK-Eawag-EA014763

Fluazifop; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA014763
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-0910000000-01bcfaaca55a0b5d4ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0215 C6H4O2- 1 108.0217 -1.65
  138.0346 C10H4N- 1 138.0349 -2.48
  142.0111 C6H2F2NO- 1 142.011 0.4
  158.041 C10H5FN- 1 158.0412 -0.96
  162.0171 C6H3F3NO- 1 162.0172 -1
  164.0315 C9H4F2N- 1 164.0317 -1.46
  166.0293 C11H4NO- 1 166.0298 -3.36
  178.0469 C10H6F2N- 1 178.0474 -2.75
  184.0376 C9H5F3N- 1 184.038 -2.16
  186.036 C11H5FNO- 1 186.0361 -0.25
  206.0422 C11H6F2NO- 1 206.0423 -0.41
  226.0474 C14H6F2N- 2 226.0474 0.09
  253.0354 C12H6F3NO2- 2 253.0356 -0.84
  254.0292 C14H4F2N2O- 2 254.0297 -2.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  108.0215 168147.4 999
  138.0346 12998.6 77
  142.0111 13496.1 80
  158.041 24102.1 143
  162.0171 57843.5 343
  164.0315 13417.9 79
  166.0293 10073.1 59
  178.0469 14598.7 86
  184.0376 5851.3 34
  186.036 11015.2 65
  206.0422 22159.7 131
  226.0474 7884.7 46
  253.0354 9233.7 54
  254.0292 13231.8 78
//

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