ACCESSION: MSBNK-Athens_Univ-AU259603
RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.383 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$FOCUSED_ION: BASE_PEAK 330.0802
MS$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$SPLASH: splash10-000i-0900000000-025e7a72d32eac8f6d25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0488 C8H6N+ 4 116.0495 -5.58
  117.0561 C2H10FO4+ 4 117.0558 2.62
  118.0634 C2H11FO4+ 4 118.0636 -1.93
  132.0418 C5H8O4+ 3 132.0417 0.63
  134.0584 C5H10O4+ 3 134.0574 7.86
  145.0245 C7H4F3+ 3 145.026 -9.9
  146.0276 C6[13]CH4F3+ 1 146.0299 -15.3
  148.0743 C9H10NO+ 4 148.0757 -9.31
  149.078 C8[13]CH10NO+ 1 149.0796 -10.88
  173.0306 C4H6F3NO3+ 5 173.0294 6.88
  186.0513 C6H9F3O3+ 5 186.0498 7.96
  187.0545 C5[13]CH9F3O3+ 1 187.0537 4.11
  192.0637 C8H9F3NO+ 7 192.0631 3.48
  204.0621 C12H8F2N+ 7 204.0619 0.69
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  116.0488 8284 70
  117.0561 2772 23
  118.0634 832 7
  132.0418 620 5
  134.0584 1920 16
  145.0245 18192 154
  146.0276 1624 13
  148.0743 18484 157
  149.078 2284 19
  173.0306 7692 65
  186.0513 117604 999
  187.0545 12748 108
  192.0637 1704 14
  204.0621 3288 27
//