MassBank Record: UF401202



 Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401202
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4012

CH$NAME: Trifloxystrobin CH$NAME: (2E)-2-Methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate-methyl CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H19F3N2O4 CH$EXACT_MASS: 408.1297 CH$SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=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$LINK: CHEBI 81833 CH$LINK: KEGG C18562 CH$LINK: PUBCHEM CID:11664966 CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N CH$LINK: CHEMSPIDER 9839700
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 26.689 min AC$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-4z00000000-77099349fb37dfe71c08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 -0.4 89.0386 C7H5+ 1 89.0386 0.19 90.0464 C7H6+ 1 90.0464 0.12 91.0542 C7H7+ 1 91.0542 0.04 103.0543 C8H7+ 1 103.0542 1.12 105.0699 C8H9+ 1 105.0699 0.46 115.0544 C9H7+ 1 115.0542 1.75 116.0495 C8H6N+ 1 116.0495 0.23 117.0573 C8H7N+ 1 117.0573 -0.25 118.0651 C8H8N+ 1 118.0651 -0.14 119.0492 C8H7O+ 1 119.0491 0.71 119.0603 C7H7N2+ 1 119.0604 -0.85 128.0493 C9H6N+ 1 128.0495 -1.11 130.0651 C9H8N+ 1 130.0651 0.03 131.0729 C9H9N+ 1 131.073 -0.22 132.0444 C8H6NO+ 1 132.0444 0.17 132.0808 C9H10N+ 1 132.0808 -0.13 133.0522 C8H7NO+ 1 133.0522 -0.43 134.0601 C8H8NO+ 1 134.06 0.69 143.0367 C9H5NO+ 1 143.0366 0.65 144.0447 C9H6NO+ 1 144.0444 2.09 145.026 C7H4F3+ 1 145.026 0.11 146.06 C9H8NO+ 1 146.06 0.01 147.0678 C9H9NO+ 1 147.0679 -0.65 148.0753 C9H10NO+ 1 148.0757 -2.74 159.0418 C8H6F3+ 1 159.0416 1.29 161.0471 C9H7NO2+ 1 161.0471 -0.32 173.0322 C7H4F3N2+ 1 173.0321 0.81 186.0526 C9H7F3N+ 1 186.0525 0.54 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 79.0542 14215.1 8 89.0386 248998 142 90.0464 131025.3 75 91.0542 307295.6 176 103.0543 42596.7 24 105.0699 40919.3 23 115.0544 13256.7 7 116.0495 776524.6 444 117.0573 385589.1 220 118.0651 269515.4 154 119.0492 32391.8 18 119.0603 6425.9 3 128.0493 11739.3 6 130.0651 342446.1 196 131.0729 511609 293 132.0444 175850.8 100 132.0808 76207.7 43 133.0522 17181.8 9 134.0601 8633.6 4 143.0367 41937 24 144.0447 5875 3 145.026 1744154.1 999 146.06 146758.5 84 147.0678 30721.7 17 148.0753 11019.1 6 159.0418 24699.9 14 161.0471 55603.7 31 173.0322 144375.2 82 186.0526 169078.6 96 //