MassBank Record: SM838602



 Trifloxystrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM838602
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8386

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$EXACT_MASS: 408.12969 CH$SMILES: CO\N=C(/C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F 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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.230 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 409.1365 MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0910000000-d0341c9e917556b76047 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 0.14 89.0385 C7H5+ 1 89.0386 -0.47 90.0463 C7H6+ 1 90.0464 -1.25 91.0542 C7H7+ 1 91.0542 -0.51 101.0198 C5H3F2+ 1 101.0197 0.34 103.0542 C8H7+ 1 103.0542 -0.62 105.0698 C8H9+ 1 105.0699 -0.39 109.0648 C7H9O+ 1 109.0648 0.21 115.0543 C9H7+ 1 115.0542 0.8 116.0494 C8H6N+ 1 116.0495 -0.36 117.0572 C8H7N+ 1 117.0573 -0.61 118.0413 C8H6O+ 1 118.0413 -0.3 118.0651 C8H8N+ 1 118.0651 -0.28 119.0492 C8H7O+ 1 119.0491 0.1 119.073 C8H9N+ 1 119.073 0.18 128.0494 C9H6N+ 1 128.0495 -0.64 130.0651 C9H8N+ 1 130.0651 -0.54 131.0729 C9H9N+ 1 131.073 -0.43 132.0444 C8H6NO+ 1 132.0444 -0.26 132.0807 C9H10N+ 1 132.0808 -0.55 134.06 C8H8NO+ 1 134.06 -0.62 143.0303 C7H5F2O+ 1 143.0303 -0.11 145.0259 C7H4F3+ 1 145.026 -0.54 146.06 C9H8NO+ 1 146.06 -0.54 147.0678 C9H9NO+ 1 147.0679 -0.71 148.0756 C9H10NO+ 1 148.0757 -0.86 149.0471 C8H7NO2+ 1 149.0471 -0.15 159.0419 C8H6F3+ 1 159.0416 1.92 161.0471 C9H7NO2+ 1 161.0471 -0.33 162.0913 C10H12NO+ 1 162.0913 -0.17 163.0363 C7H6F3O+ 1 163.0365 -1.35 173.0321 C7H4F3N2+ 1 173.0321 -0.03 174.055 C10H8NO2+ 1 174.055 0.49 175.0629 C10H9NO2+ 1 175.0628 0.42 178.0859 C10H12NO2+ 1 178.0863 -1.76 186.0525 C9H7F3N+ 1 186.0525 -0.21 192.0659 C10H10NO3+ 2 192.0655 2.09 206.0811 C11H12NO3+ 1 206.0812 -0.14 409.137 C20H20F3N2O4+ 1 409.137 0.04 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 79.0542 825472.4 2 89.0385 3839010.8 13 90.0463 720607.8 2 91.0542 6496000.5 22 101.0198 1115801.1 3 103.0542 1221642.9 4 105.0698 5409063 18 109.0648 733082.7 2 115.0543 829500.9 2 116.0494 62060600 216 117.0572 8921239 31 118.0413 419757 1 118.0651 8184431.5 28 119.0492 2734619.2 9 119.073 614025.9 2 128.0494 387256.8 1 130.0651 5711629 19 131.0729 43581484 152 132.0444 4398893 15 132.0807 26581498 92 134.06 5470606.5 19 143.0303 1319762.1 4 145.0259 54971168 192 146.06 19290132 67 147.0678 3298485 11 148.0756 3518044.2 12 149.0471 623671.2 2 159.0419 719900.2 2 161.0471 3921713.8 13 162.0913 4650328.5 16 163.0363 3141165.2 10 173.0321 16820504 58 174.055 466851 1 175.0629 1845818.4 6 178.0859 1176558.5 4 186.0525 285920256 999 192.0659 433436.5 1 206.0811 73196944 255 409.137 27088734 94 //