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MassBank Record: MSBNK-Athens_Univ-AU371401

Trifloxystrobin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU371401
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3714

CH$NAME: Trifloxystrobin
CH$NAME: methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19F3N2O4
CH$EXACT_MASS: 408.1296917
CH$SMILES: CO\N=C(/C(=O)OC)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-
CH$LINK: CAS 141517-21-7
CH$LINK: PUBCHEM CID:9578570
CH$LINK: INCHIKEY ONCZDRURRATYFI-QTCHDTBASA-N
CH$LINK: CHEMSPIDER 7852932

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 409.1372
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0a4i-0310900000-a51ecd10857d0d933de7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0489 C8H6N+ 4 116.0495 -4.71
  131.0718 C3H12FO4+ 4 131.0714 2.64
  132.0797 C3H13FO4+ 4 132.0792 3.25
  162.0902 C10H12NO+ 4 162.0913 -6.84
  186.0519 C9H7F3N+ 5 186.0525 -3.02
  206.0806 C11H12NO3+ 7 206.0812 -2.98
  207.0839 C10[13]CH12NO3+ 1 207.0851 -5.62
  409.1375 C20H20F3N2O4+ 1 409.137 1.23
  410.1407 C19[13]CH20F3N2O4+ 1 410.1402 1.22
  411.1428 C18[13]C2H20F3N2O4+ 1 411.1428 0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.0489 6912 14
  131.0718 5292 11
  132.0797 6892 14
  162.0902 6564 13
  186.0519 192360 406
  206.0806 95416 201
  207.0839 10612 22
  409.1375 472312 999
  410.1407 83456 176
  411.1428 9668 20
//

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