ACCESSION: MSBNK-Eawag-EQ318101
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3181

CH$NAME: Trifloxystrobin
CH$NAME: Benzeneacetic acid, alpha-(methoxyimino)-2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)-, methyl ester, (E,E)-
CH$NAME: (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.12969
CH$SMILES: c1(C(F)(F)F)cc(ccc1)\C(=N\OCc1c(cccc1)\C(C(=O)OC)=N\OC)C
CH$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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 14.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 409.1362
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
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 1.9.6

PK$SPLASH: splash10-000i-0930000000-3befd5bc7f02a03d5d91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0697 C8H9+ 1 105.0699 -1.97
  116.0492 C8H6N+ 1 116.0495 -2.46
  118.0649 C8H8N+ 1 118.0651 -1.57
  130.0647 C9H8N+ 1 130.0651 -3.66
  131.0727 C9H9N+ 1 131.073 -2.14
  132.0805 C9H10N+ 1 132.0808 -2.24
  134.0596 C8H8NO+ 1 134.06 -3.14
  145.0252 C7H4F3+ 1 145.026 -4.97
  146.0597 C9H8NO+ 1 146.06 -2.6
  147.0674 C9H9NO+ 1 147.0679 -3.03
  148.0755 C9H10NO+ 1 148.0757 -1.22
  162.0909 C10H12NO+ 1 162.0913 -2.72
  186.0521 C9H7F3N+ 1 186.0525 -2.26
  200.068 C10H9F3N+ 1 200.0682 -0.95
  206.0808 C11H12NO3+ 1 206.0812 -1.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  105.0697 2566853.5 6
  116.0492 55385705.1 140
  118.0649 1018546.7 2
  130.0647 416913 1
  131.0727 18310374.3 46
  132.0805 25219315.7 63
  134.0596 2203695.7 5
  145.0252 3453617 8
  146.0597 3175881.9 8
  147.0674 834072.6 2
  148.0755 1466482.1 3
  162.0909 15022427.5 38
  186.0521 393679810.1 999
  200.068 740136.1 1
  206.0808 177831057.9 451
//