ACCESSION: MSBNK-UFZ-WANA273311C9CFPH
RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Trifloxystrobin CGA 321113
CH$NAME: Trifloxystrobin acid
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: 394.114041684
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.851 min

MS$FOCUSED_ION: BASE_PEAK 406.0726
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19468230
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-000i-0900000000-7f10c61021cc0b6b56a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.79
  116.0494 C8H6N+ 1 116.0495 -0.91
  117.0572 C8H7N+ 1 117.0573 -0.97
  118.0649 C8H8N+ 1 118.0651 -1.8
  132.0443 C8H6NO+ 1 132.0444 -1.04
  134.0599 C8H8NO+ 1 134.06 -0.68
  145.0258 C7H4F3+ 1 145.026 -1.36
  148.0756 C9H10NO+ 1 148.0757 -0.47
  173.0319 C7H4F3N2+ 1 173.0321 -0.94
  186.0524 C9H7F3N+ 1 186.0525 -0.71
  192.0652 C10H10NO3+ 1 192.0655 -1.46
  204.0631 C9H9F3NO+ 1 204.0631 -0.11
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0544 3629.5 3
  116.0494 261211.5 224
  117.0572 27726.4 23
  118.0649 6728.4 5
  132.0443 9765.3 8
  134.0599 22379.4 19
  145.0258 24523 21
  148.0756 279171.6 239
  173.0319 41569.6 35
  186.0524 1162252.9 999
  192.0652 42596.2 36
  204.0631 27323.2 23
//