ACCESSION: MSBNK-Athens_Univ-AU259602
RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2596

CH$NAME: Trifloxystrobin CGA 321113
CH$NAME: ISZQNKFXNXQTTF-NACSPRHISA-N
CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇F₃N₂O₄
CH$EXACT_MASS: 394.1140417
CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+
CH$LINK: PUBCHEM CID:22899348
CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N
CH$LINK: CHEMSPIDER 19122067
CH$LINK: COMPTOX DTXSID50892513

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.366 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$FOCUSED_ION: BASE_PEAK 330.0805
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0900000000-c571ac61c8e4b9ef33d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0489 C8H6N+ 4 116.0495 -5.32
  117.0555 C2H10FO4+ 3 117.0558 -2.48
  134.0594 C8H8NO+ 4 134.06 -5
  145.0249 C4H5N2O4+ 4 145.0244 3.7
  148.0745 C9H10NO+ 4 148.0757 -8.08
  149.0782 C8[13]CH10NO+ 1 149.0796 -9.13
  173.0319 C7H4F3N2+ 5 173.0321 -1.25
  186.0517 C11H8NO2+ 6 186.055 -17.45
  187.0546 C10[13]CH8NO2+ 1 187.0589 -22.82
  188.0584 C9[13]C2H8NO2+ 1 188.0622 -20.21
  192.0643 C11H8F2N+ 6 192.0619 12.36
  193.0676 C10[13]CH8F2N+ 1 193.0658 8.89
  204.0634 C9H9F3NO+ 7 204.0631 1.81
  395.1177 C19H18F3N2O4+ 1 395.1213 -9.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  116.0489 6676 41
  117.0555 2056 12
  134.0594 2308 14
  145.0249 5716 35
  148.0745 38928 240
  149.0782 3648 22
  173.0319 1584 9
  186.0517 161652 999
  187.0546 18176 112
  188.0584 980 6
  192.0643 5424 33
  193.0676 996 6
  204.0634 3180 19
  395.1177 1212 7
//