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MassBank Record: MSBNK-LCSB-LU058702

Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU058702
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 30; 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 9629
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9625
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2826943
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$SPLASH: splash10-00kb-0009000000-19ddc6472d5f54ba2a63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0036 C2HFNO+ 2 74.0037 -0.53
  87.0353 C3H4FN2+ 2 87.0353 0.54
  203.9779 C8H5Cl2FN+ 12 203.9778 0.75
  204.9614 C3H3Cl2F2N3O+ 9 204.9616 -0.83
  228.9974 C9H4ClF2N2O+ 14 228.9975 -0.26
  229.9571 C9H3Cl2FNO+ 7 229.957 0.41
  231.9727 C9H5Cl2FNO+ 11 231.9727 -0.06
  240.9973 C10H4ClF2N2O+ 13 240.9975 -0.79
  242.0055 C10H5ClF2N2O+ 13 242.0053 0.82
  256.968 C10H4Cl2FN2O+ 7 256.9679 0.13
  257.9521 C10H3Cl2FNO2+ 5 257.9519 0.7
  270.9838 C11H6Cl2FN2O+ 9 270.9836 0.72
  276.9741 C10H5Cl2F2N2O+ 7 276.9742 -0.04
  284.9627 C11H4Cl2FN2O2+ 6 284.9628 -0.65
  290.0304 C11H8ClF3N3O+ 13 290.0303 0.45
  298.9786 C12H6Cl2FN2O2+ 8 298.9785 0.51
  302.0302 C12H8ClF3N3O+ 14 302.0303 -0.2
  304.9688 C14H2ClF2NO3+ 6 304.9686 0.71
  316.0051 C12H9Cl2FN3O2+ 9 316.005 0.19
  320.0407 C12H10ClF3N3O2+ 9 320.0408 -0.4
  330.0256 C15H12Cl2F2NO+ 7 330.0259 -0.68
  334.0557 C13H12ClF3N3O2+ 3 334.0565 -2.4
  338.0069 C12H9Cl2F3N3O+ 7 338.0069 0.01
  345.9956 C13H8Cl2F2N3O2+ 3 345.9956 -0.15
  366.0019 C13H9Cl2F3N3O2+ 2 366.0018 0.07
  374.0278 C12H13Cl2F3N3O3+ 2 374.0281 -0.66
  384.0124 C13H11Cl2F3N3O3+ 1 384.0124 -0.01
  412.043 C15H15Cl2F3N3O3+ 1 412.0437 -1.6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  74.0036 8525.4 1
  87.0353 5814.5 1
  203.9779 5928.4 1
  204.9614 13205 2
  228.9974 18140.3 3
  229.9571 5111.8 1
  231.9727 5928.7 1
  240.9973 40473.7 8
  242.0055 12227.3 2
  256.968 8027.8 1
  257.9521 21127.4 4
  270.9838 4857.3 1
  276.9741 409494.6 87
  284.9627 9533.6 2
  290.0304 11572.9 2
  298.9786 4829.1 1
  302.0302 423013.5 90
  304.9688 7091 1
  316.0051 569276.4 121
  320.0407 93783.2 20
  330.0256 19180.2 4
  334.0557 13578.9 2
  338.0069 227197.8 48
  345.9956 4675569 999
  366.0019 2092946 447
  374.0278 14357.2 3
  384.0124 187621.8 40
  412.043 31801.2 6
//

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