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MassBank Record: MSBNK-Eawag-EA014760

Fluazifop; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EA014760
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-56a270112c66e23c76a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0138 C3H3O2- 1 71.0139 -0.89
  108.0216 C6H4O2- 1 108.0217 -0.91
  198.0528 C10H7F3N- 1 198.0536 -3.98
  199.025 C9H4F3NO- 1 199.025 -0.29
  206.0419 C11H6F2NO- 2 206.0423 -1.86
  210.0534 C11H7F3N- 1 210.0536 -1.04
  212.0327 C10H5F3NO- 2 212.0329 -1
  226.0483 C11H7F3NO- 2 226.0485 -1.07
  234.0375 C12H6F2NO2- 2 234.0372 1.42
  253.0357 C12H6F3NO2- 2 253.0356 0.43
  254.0433 C12H7F3NO2- 2 254.0434 -0.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0138 22410.7 13
  108.0216 58254.5 33
  198.0528 21351.1 12
  199.025 41393.1 24
  206.0419 57458.8 33
  210.0534 42205.4 24
  212.0327 66321.4 38
  226.0483 423615.9 246
  234.0375 26819.2 15
  253.0357 43246.1 25
  254.0433 1718584.4 999
//

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