ACCESSION: MSBNK-Athens_Univ-AU371405
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-000b-0900000000-d2d316841044754a92c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0487 C2H9FO4+ 4 116.0479 6.28
  117.056 C2H10FO4+ 4 117.0558 2.27
  118.0639 C2H11FO4+ 4 118.0636 2.61
  119.0486 C8H7O+ 3 119.0491 -4.52
  125.0187 C7H3F2+ 2 125.0197 -8.44
  130.0641 C3H11FO4+ 4 130.0636 3.94
  132.0437 C8H6NO+ 4 132.0444 -4.9
  132.0788 C3H13FO4+ 3 132.0792 -3.58
  143.0323 C4H6F3O2+ 4 143.0314 6.21
  145.025 C4H5N2O4+ 3 145.0244 4.4
  147.0654 C6H11O4+ 3 147.0652 1.45
  148.0741 C6H12O4+ 3 148.073 7.58
  159.0409 C8H6F3+ 4 159.0416 -4.41
  161.0454 C7H6F3N+ 4 161.0447 4.75
  163.0357 C10H5F2+ 4 163.0354 1.87
  173.031 C7H4F3N2+ 5 173.0321 -6.43
  174.0346 C6[13]CH4F3N2+ 1 174.036 -8.34
  186.0517 C9H7F3N+ 5 186.0525 -4.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  116.0487 22856 79
  117.056 11100 38
  118.0639 15104 52
  119.0486 1940 6
  125.0187 6252 21
  130.0641 25384 88
  132.0437 4784 16
  132.0788 16764 58
  143.0323 2372 8
  145.025 286700 999
  147.0654 3384 11
  148.0741 1492 5
  159.0409 1552 5
  161.0454 3064 10
  163.0357 7132 24
  173.031 51540 179
  174.0346 4404 15
  186.0517 199116 693
//