ACCESSION: MSBNK-UFZ-WANA0065213166PH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.200 min
MS$FOCUSED_ION: BASE_PEAK 409.1376
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6942883
MS$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$SPLASH: splash10-00kb-0900000000-9f55772735025bce281a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.36
89.0385 C7H5+ 1 89.0386 -0.39
90.0464 C7H6+ 1 90.0464 0.28
91.0542 C7H7+ 1 91.0542 -0.4
103.0542 C8H7+ 1 103.0542 -0.15
104.062 C8H8+ 1 104.0621 -0.88
105.0698 C8H9+ 1 105.0699 -0.37
115.0419 C8H5N+ 1 115.0417 1.88
116.0495 C8H6N+ 1 116.0495 -0.04
117.0573 C8H7N+ 1 117.0573 -0.24
118.0651 C8H8N+ 1 118.0651 -0.17
119.0491 C8H7O+ 1 119.0491 -0.06
119.0605 C7H7N2+ 1 119.0604 1.19
123.0355 C6H4FN2+ 1 123.0353 1.2
128.0497 C9H6N+ 1 128.0495 1.84
130.0651 C9H8N+ 1 130.0651 -0.06
131.0729 C9H9N+ 1 131.073 -0.29
132.0444 C8H6NO+ 1 132.0444 -0.22
132.0807 C9H10N+ 1 132.0808 -0.28
133.052 C8H7NO+ 1 133.0522 -1.36
134.0601 C8H8NO+ 1 134.06 0.14
141.0025 C3H2F3NO2+ 2 141.0032 -4.78
143.0365 C9H5NO+ 1 143.0366 -0.14
145.0259 C7H4F3+ 1 145.026 -0.19
146.0599 C9H8NO+ 1 146.06 -0.77
147.0678 C9H9NO+ 1 147.0679 -0.66
152.0626 C12H8+ 2 152.0621 3.36
161.0472 C9H7NO2+ 1 161.0471 0.22
163.0368 C7H6F3O+ 1 163.0365 1.96
173.0321 C7H4F3N2+ 1 173.0321 0.1
186.0525 C9H7F3N+ 1 186.0525 -0.14
189.0424 C10H7NO3+ 2 189.042 2.09
206.0805 C11H12NO3+ 1 206.0812 -3.31
253 C14F3N2+ 1 253.0008 -3.28
254.003 C17HFNO+ 2 254.0037 -2.45
254.9975 C13H2FNO4+ 1 254.9962 4.85
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
79.0542 2569.8 7
89.0385 11793.4 32
90.0464 6667.4 18
91.0542 36508.2 100
103.0542 3088.4 8
104.062 2508.5 6
105.0698 11229.2 31
115.0419 2789.9 7
116.0495 128777.8 355
117.0573 45260.4 125
118.0651 38915.4 107
119.0491 8847.5 24
119.0605 1959.7 5
123.0355 2979.8 8
128.0497 1672.5 4
130.0651 28847.1 79
131.0729 109619.9 302
132.0444 25309.1 69
132.0807 20953.9 57
133.052 2176.7 6
134.0601 2337.3 6
141.0025 1631.9 4
143.0365 9279.2 25
145.0259 361673.4 999
146.0599 32920.4 90
147.0678 12465.3 34
152.0626 1427.7 3
161.0472 13195.2 36
163.0368 2425.6 6
173.0321 100643.6 277
186.0525 157178.6 434
189.0424 1623.6 4
206.0805 1819.5 5
253 4981.1 13
254.003 8134.2 22
254.9975 4269.7 11
//
