ACCESSION: MSBNK-LCSB-LU058701
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 587
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9643
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9639
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carfentrazone-ethyl
CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄Cl₂F₃N₃O₃
CH$EXACT_MASS: 411.0364
CH$SMILES: CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O
CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
CH$LINK: CAS 128639-02-1
CH$LINK: CHEBI 3416
CH$LINK: KEGG C11094
CH$LINK: PUBCHEM CID:86222
CH$LINK: INCHIKEY MLKCGVHIFJBRCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77773

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.363 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3808857.84375
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 2.99.2

PK$SPLASH: splash10-03yi-0009600000-6c992f80e3b945969f69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  316.0052 C12H9Cl2FN3O2+ 9 316.005 0.48
  320.0411 C12H10ClF3N3O2+ 9 320.0408 0.94
  338.0069 C12H9Cl2F3N3O+ 7 338.0069 0.01
  345.9957 C13H8Cl2F2N3O2+ 4 345.9956 0.29
  358.0143 C14H11Cl2FN3O3+ 3 358.0156 -3.69
  362.0487 C14H15Cl2FN3O3+ 3 362.0469 5.08
  366.0021 C13H9Cl2F3N3O2+ 2 366.0018 0.65
  374.0277 C12H13Cl2F3N3O3+ 2 374.0281 -0.9
  384.0126 C13H11Cl2F3N3O3+ 1 384.0124 0.55
  392.0386 C15H14Cl2F2N3O3+ 1 392.0375 2.83
  412.0439 C15H15Cl2F3N3O3+ 1 412.0437 0.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  316.0052 151594.9 44
  320.0411 28868.8 8
  338.0069 8577.4 2
  345.9957 167236.7 48
  358.0143 3539.6 1
  362.0487 7569.1 2
  366.0021 1813903.1 528
  374.0277 4441.4 1
  384.0126 2800634.8 816
  392.0386 7283 2
  412.0439 3427676.8 999
//