ACCESSION: MSBNK-UFZ-WANA006511C9CFPH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Trifloxystrobin
CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19F3N2O4
CH$EXACT_MASS: 408.129691748
CH$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$LINK: CHEBI
81833
CH$LINK: KEGG
C18562
CH$LINK: PUBCHEM
CID:11664966
CH$LINK: INCHIKEY
ONCZDRURRATYFI-TVJDWZFNSA-N
CH$LINK: CHEMSPIDER
9839700
CH$LINK: COMPTOX
DTXSID4032580
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.183 min
MS$FOCUSED_ION: BASE_PEAK 409.1375
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11915940
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-000i-0910000000-299c8b1c6542f666b45c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.22
105.0699 C8H9+ 1 105.0699 0.08
116.0494 C8H6N+ 1 116.0495 -0.32
117.0573 C8H7N+ 1 117.0573 -0.38
118.065 C8H8N+ 1 118.0651 -0.96
119.049 C8H7O+ 1 119.0491 -0.84
130.0651 C9H8N+ 1 130.0651 -0.19
131.0729 C9H9N+ 1 131.073 -0.3
132.0443 C8H6NO+ 1 132.0444 -0.93
132.0807 C9H10N+ 1 132.0808 -0.3
134.0599 C8H8NO+ 1 134.06 -1.03
143.0366 C9H5NO+ 1 143.0366 0.37
145.0258 C7H4F3+ 1 145.026 -1.15
146.06 C9H8NO+ 1 146.06 -0.16
147.0676 C9H9NO+ 1 147.0679 -1.82
148.0755 C9H10NO+ 1 148.0757 -1.19
161.0475 C9H7NO2+ 2 161.0471 2.37
162.0913 C10H12NO+ 1 162.0913 -0.06
173.0321 C7H4F3N2+ 1 173.0321 0.03
174.055 C10H8NO2+ 1 174.055 0.18
175.0628 C10H9NO2+ 1 175.0628 0.27
178.0861 C10H12NO2+ 1 178.0863 -0.65
186.0525 C9H7F3N+ 1 186.0525 -0.21
187.0557 C12H8FO+ 2 187.0554 1.88
206.0812 C11H12NO3+ 1 206.0812 0.05
207.0846 C6H14F3O4+ 2 207.0839 3.74
216.0055 C12HF3N+ 1 216.0056 -0.16
254.0027 C20N+ 2 254.0025 0.88
254.9967 C13H2FNO4+ 1 254.9962 1.9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
91.0541 10791.5 10
105.0699 21556.1 21
116.0494 219690.2 214
117.0573 14351.4 13
118.065 27280.1 26
119.049 7445.3 7
130.0651 8386.5 8
131.0729 184939.5 180
132.0443 13784.1 13
132.0807 118595.9 115
134.0599 3824 3
143.0366 5743.5 5
145.0258 24449.4 23
146.06 111120.7 108
147.0676 19265 18
148.0755 9507.1 9
161.0475 6144.9 5
162.0913 21145.5 20
173.0321 31787.8 30
174.055 4475.2 4
175.0628 13677.4 13
178.0861 11532.5 11
186.0525 1025003.9 999
187.0557 40513.8 39
206.0812 195727.3 190
207.0846 9786.6 9
216.0055 3643.3 3
254.0027 20251.3 19
254.9967 19383.2 18
//
