ACCESSION: MSBNK-Athens_Univ-AU259605
RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2596
CH$NAME: Trifloxystrobin CGA 321113
CH$NAME: ISZQNKFXNXQTTF-NACSPRHISA-N
CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17F3N2O4
CH$EXACT_MASS: 394.1140417
CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+
CH$LINK: PUBCHEM
CID:22899348
CH$LINK: INCHIKEY
ISZQNKFXNXQTTF-NACSPRHISA-N
CH$LINK: CHEMSPIDER
19122067
CH$LINK: COMPTOX
DTXSID50892513
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.350 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$FOCUSED_ION: BASE_PEAK 330.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213
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: splash10-0002-0900000000-8dd5efc4860b701641db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0486 C2H9FO4+ 4 116.0479 5.8
117.0564 C2H10FO4+ 4 117.0558 5.38
118.0625 C5H10O3+ 4 118.0624 0.19
119.0113 C5H2F3+ 4 119.0103 8.38
125.0185 C7H3F2+ 3 125.0197 -9.87
132.0433 C8H6NO+ 3 132.0444 -8.32
133.0502 C5H9O4+ 4 133.0495 5.25
134.0593 C8H8NO+ 4 134.06 -5.66
143.0278 C10H4F+ 4 143.0292 -9.29
145.0249 C7H4F3+ 4 145.026 -7.11
146.0284 C6[13]CH4F3+ 1 146.0299 -9.79
148.0745 C9H10NO+ 4 148.0757 -8.35
149.0783 C8[13]CH10NO+ 1 149.0796 -8.79
159.0399 C5H7N2O4+ 4 159.04 -0.72
163.0358 C10H5F2+ 4 163.0354 2.44
166.0448 C3H9F3O4+ 6 166.0447 0.62
173.0308 C7H5F2NO2+ 5 173.0283 14.35
174.0337 C6[13]CH5F2NO2+ 1 174.0322 8.58
186.0516 C9H7F3N+ 6 186.0525 -4.74
187.0549 C8[13]CH7F3N+ 1 187.0564 -8.29
204.0625 C12H8F2N+ 7 204.0619 2.65
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.0486 8988 97
117.0564 5044 54
118.0625 760 8
119.0113 468 5
125.0185 1564 16
132.0433 720 7
133.0502 628 6
134.0593 944 10
143.0278 472 5
145.0249 92084 999
146.0284 7888 85
148.0745 4444 48
149.0783 632 6
159.0399 580 6
163.0358 1688 18
166.0448 500 5
173.0308 15768 171
174.0337 1852 20
186.0516 43744 474
187.0549 4940 53
204.0625 1744 18
//
