ACCESSION: MSBNK-Athens_Univ-AU371406
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; CE: Ramp 23.8-35.7 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3714
CH$NAME: Trifloxystrobin
CH$NAME: ONCZDRURRATYFI-TVJDWZFNSA-N
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: 408.1296917
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
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.8-35.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.641 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 409.1372
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000i-0910000000-e9574afbe4a21cc2a93f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0384 C7H5+ 2 89.0386 -2.17
91.0541 C7H7+ 2 91.0542 -1.5
105.0705 C5H10FO+ 3 105.071 -4.57
116.0502 C8H6N+ 4 116.0495 6.13
117.0553 C7[13]CH6N+ 1 117.0534 16.06
118.065 C8H8N+ 5 118.0651 -0.93
119.049 C8H7O+ 4 119.0491 -1.09
119.0721 C2H12FO4+ 4 119.0714 5.77
130.0645 C9H8N+ 5 130.0651 -5.1
131.0731 C9H9N+ 5 131.073 0.95
132.0806 C9H10N+ 5 132.0808 -1.61
133.0838 C8[13]CH10N+ 1 133.0847 -6.58
134.0611 C5H9FNO2+ 3 134.0612 -0.89
145.0252 C4H5N2O4+ 4 145.0244 5.58
146.0285 C3[13]CH5N2O4+ 1 146.0283 1.16
146.0596 C9H8NO+ 4 146.06 -3.25
147.0661 C6H11O4+ 4 147.0652 6.24
148.0746 C9H10NO+ 4 148.0757 -7.09
162.0906 C10H12NO+ 4 162.0913 -4.5
163.0353 C10H5F2+ 5 163.0354 -0.6
173.0311 C4H6F3NO3+ 5 173.0294 9.91
174.0338 C3[13]CH6F3NO3+ 1 174.0333 2.92
175.0617 C10H9NO2+ 5 175.0628 -6.22
186.0525 C11H8NO2+ 5 186.055 -13.28
187.0552 C10[13]CH8NO2+ 1 187.0589 -19.5
188.0584 C9[13]C2H8NO2+ 1 188.0622 -20.18
206.0808 C11H12NO3+ 7 206.0812 -1.72
207.084 C10[13]CH12NO3+ 1 207.0851 -5.23
251.0022 C11H3F2NO4+ 7 251.0025 -1.18
252.0056 C15HF3N+ 8 252.0056 0.06
252.9993 C11H2F3NO3+ 8 252.9981 4.79
254.0028 C10[13]CH2F3NO3+ 1 254.002 2.97
254.9966 C13H2FNO4+ 6 254.9962 1.38
339.0365 C18H6F3N2O2+ 3 339.0376 -3.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
89.0384 9288 7
91.0541 27852 21
105.0705 54116 42
116.0502 471164 372
117.0553 60184 47
118.065 57548 45
119.049 19304 15
119.0721 12184 9
130.0645 34152 26
131.0731 417316 329
132.0806 234660 185
133.0838 23448 18
134.0611 62560 49
145.0252 280784 221
146.0285 17288 13
146.0596 83088 65
147.0661 17928 14
148.0746 12904 10
162.0906 35060 27
163.0353 8416 6
173.0311 102064 80
174.0338 7236 5
175.0617 8092 6
186.0525 1264784 999
187.0552 237888 187
188.0584 7124 5
206.0808 229196 181
207.084 33760 26
251.0022 12080 9
252.0056 20940 16
252.9993 111060 87
254.0028 13736 10
254.9966 17580 13
339.0365 9828 7
//
