ACCESSION: MSBNK-Athens_Univ-AU259604
RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.359 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$FOCUSED_ION: BASE_PEAK 330.0803
MS$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: splash10-000j-0900000000-aa307266af93ef1825a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0491 C8H6N+ 5 116.0495 -3.55
117.056 C2H10FO4+ 4 117.0558 2.01
118.062 C5H10O3+ 3 118.0624 -3.78
125.0198 C7H3F2+ 2 125.0197 0.35
132.0431 C8H6NO+ 3 132.0444 -10.15
133.0506 C5H9O4+ 3 133.0495 7.78
134.0589 C8H8NO+ 3 134.06 -8.27
143.0293 C10H4F+ 4 143.0292 1.33
145.0249 C7H4F3+ 4 145.026 -7.36
146.0282 C6[13]CH4F3+ 1 146.0299 -11.56
148.0743 C9H10NO+ 4 148.0757 -9.15
149.0788 C8[13]CH10NO+ 1 149.0796 -5.56
163.0344 C10H5F2+ 4 163.0354 -6.21
173.0311 C7H4F3N2+ 5 173.0321 -5.62
174.0345 C6[13]CH4F3N2+ 1 174.036 -8.65
186.0516 C9H7F3N+ 6 186.0525 -4.84
187.0545 C8[13]CH7F3N+ 1 187.0564 -9.97
192.0643 C10H10NO3+ 6 192.0655 -6.17
204.0614 C12H8F2N+ 7 204.0619 -2.71
205.0645 C11[13]CH8F2N+ 1 205.0658 -6.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
116.0491 11068 123
117.056 4012 44
118.062 984 10
125.0198 952 10
132.0431 800 8
133.0506 968 10
134.0589 1716 19
143.0293 644 7
145.0249 56028 625
146.0282 5488 61
148.0743 9116 101
149.0788 776 8
163.0344 1936 21
173.0311 14868 165
174.0345 1780 19
186.0516 89536 999
187.0545 11488 128
192.0643 540 6
204.0614 4304 48
205.0645 520 5
//
