ACCESSION: MSBNK-Athens_Univ-AU259601
RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.395 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: splash10-000b-0906000000-22c48ad29cd886bdd874
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0488 C8H6N+ 4 116.0495 -5.78
117.0559 C2H10FO4+ 4 117.0558 0.79
134.0579 C5H10O4+ 4 134.0574 4.17
145.0248 C4H5N2O4+ 4 145.0244 3.02
148.0743 C9H10NO+ 4 148.0757 -9.12
149.0775 C8[13]CH10NO+ 1 149.0796 -14.28
186.0515 C9H7F3N+ 6 186.0525 -5.53
187.0548 C8[13]CH7F3N+ 1 187.0564 -8.86
192.0648 C11H8F2N+ 7 192.0619 14.74
193.0688 C10[13]CH8F2N+ 1 193.0658 15.12
204.063 C9H9F3NO+ 7 204.0631 -0.42
319.1063 C17H14F3N2O+ 6 319.1053 3.09
320.1096 C16[13]CH14F3N2O+ 1 320.1092 1.42
334.0489 C19H9FNO4+ 4 334.051 -6.44
336.0476 C16H9F3NO4+ 4 336.0478 -0.55
351.1308 C18H18F3N2O2+ 1 351.1315 -1.97
352.1331 C17[13]CH18F3N2O2+ 1 352.1354 -6.58
395.1209 C19H18F3N2O4+ 1 395.1213 -0.95
396.1237 C18[13]CH18F3N2O4+ 1 396.1252 -3.78
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
116.0488 1064 18
117.0559 436 7
134.0579 764 12
145.0248 836 14
148.0743 23216 392
149.0775 2660 45
186.0515 59028 999
187.0548 6828 115
192.0648 4120 69
193.0688 696 11
204.063 800 13
319.1063 1488 25
320.1096 380 6
334.0489 556 9
336.0476 352 5
351.1308 5868 99
352.1331 1444 24
395.1209 54752 926
396.1237 12400 209
//
