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MassBank Record: MSBNK-LCSB-LU058704

Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU058704
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 60; 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 9574
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9569
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3249710.5
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$SPLASH: splash10-00bc-0490000000-480521170837d4219bf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0449 C2H5N2+ 1 57.0447 2.38
  60.0244 C2H3FN+ 1 60.0244 0.62
  60.9839 C2H2Cl+ 1 60.984 -0.17
  62.9633 CClO+ 1 62.9632 0.78
  66.9745 CHClF+ 1 66.9745 -0.52
  73.0196 C2H2FN2+ 1 73.0197 -0.34
  74.0037 C2HFNO+ 1 74.0037 -0.22
  85.0397 C3H5N2O+ 3 85.0396 0.89
  87.0353 C3H4FN2+ 2 87.0353 0.54
  88.9789 C3H2ClO+ 4 88.9789 -0.19
  92.0307 C3H4F2N+ 2 92.0306 0.39
  107.0292 C7H4F+ 4 107.0292 0.26
  116.9902 C5H3ClF+ 4 116.9902 -0.03
  120.0373 C8H5F+ 5 120.037 2.3
  132.0245 C8H3FN+ 3 132.0244 0.56
  133.0322 C8H4FN+ 3 133.0322 -0.11
  133.0447 C9H6F+ 7 133.0448 -0.59
  134.0401 C8H5FN+ 3 134.0401 0.37
  134.0526 C9H7F+ 7 134.0526 -0.22
  135.0481 C8H6FN+ 3 135.0479 1.52
  140.9902 C7H3ClF+ 5 140.9902 0.29
  141.9848 C6H2ClFN+ 5 141.9854 -4.41
  143.006 C7H5ClF+ 7 143.0058 0.96
  144.9849 CH2ClF2N3O+ 9 144.9849 -0.21
  146.0526 C10H7F+ 8 146.0526 -0.1
  150.0351 C8H5FNO+ 7 150.035 0.77
  151.0427 C8H6FNO+ 6 151.0428 -0.93
  152.0508 C8H7FNO+ 7 152.0506 0.9
  152.9737 C7H2ClO2+ 6 152.9738 -0.55
  153.9982 C8H4ClF+ 8 153.998 1.19
  155.0059 C8H5ClF+ 10 155.0058 0.22
  156.0011 C7H4ClFN+ 11 156.0011 0.06
  159.0008 C7H5ClFO+ 12 159.0007 0.54
  161.0271 C9H4FNO+ 10 161.0271 -0.3
  165.9855 C8H2ClFN+ 7 165.9854 0.6
  166.0056 C8H5ClNO+ 11 166.0054 0.8
  167.0134 C8H6ClNO+ 11 167.0132 0.81
  168.0012 C8H4ClFN+ 11 168.0011 0.45
  168.9852 C8H3ClFO+ 11 168.9851 0.77
  169.0089 C8H5ClFN+ 12 169.0089 0.19
  169.993 C8H4ClFO+ 12 169.9929 0.42
  171.0119 C7H5ClFN2+ 10 171.012 -0.56
  174.0588 C10H7FN2+ 8 174.0588 0.16
  175.0303 C9H4FN2O+ 13 175.0302 0.57
  176.0382 C9H5FN2O+ 14 176.038 0.93
  176.9669 C7H4Cl2F+ 6 176.9669 0.41
  178.034 C9H4F2N2+ 9 178.0337 1.54
  179.0175 C9H3F2NO+ 10 179.0177 -1.41
  179.0417 C9H5F2N2+ 9 179.0415 1.12
  182.0166 C9H6ClFN+ 14 182.0167 -0.63
  183.012 C8H5ClFN2+ 11 183.012 0.32
  183.9961 C8H4ClFNO+ 12 183.996 0.45
  189.0459 C10H6FN2O+ 13 189.0459 0.36
  194.0043 C9H4ClFN2+ 14 194.0042 0.75
  194.9883 C9H3ClFNO+ 11 194.9882 0.65
  195.9962 C9H4ClFNO+ 13 195.996 0.9
  196.9805 C6H6Cl2FNO+ 11 196.9805 -0.13
  197.0037 C9H5ClFNO+ 14 197.0038 -0.55
  198.0118 C9H6ClFNO+ 14 198.0116 0.55
  200.0271 C9H8ClFNO+ 15 200.0273 -1.08
  200.0374 C4H15Cl2FO3+ 15 200.0377 -1.57
  201.9622 C8H3Cl2FN+ 9 201.9621 0.32
  203.9779 C8H5Cl2FN+ 12 203.9778 0.52
  204.9619 C8H4Cl2FO+ 9 204.9618 0.72
  206.0288 C10H4F2N2O+ 15 206.0286 0.89
  207.0366 C10H5F2N2O+ 15 207.0364 0.55
  209.0277 C10H7ClFN2+ 13 209.0276 0.48
  209.9989 C9H4ClFN2O+ 14 209.9991 -0.91
  211.007 C9H5ClFN2O+ 14 211.0069 0.49
  212.0148 C9H6ClFN2O+ 14 212.0147 0.45
  213.0026 C9H4ClF2N2+ 11 213.0026 0.39
  213.9866 C9H3ClF2NO+ 8 213.9866 0.3
  214.0103 C9H5ClF2N2+ 11 214.0104 -0.37
  215.0252 C11H4FN2O2+ 15 215.0251 0.46
  216.0569 C11H7FN3O+ 12 216.0568 0.39
  217.0646 C11H8FN3O+ 11 217.0646 -0.08
  218.9887 C8H6Cl2FN2+ 11 218.9887 0.26
  219.9725 C8H5Cl2FNO+ 10 219.9727 -0.73
  220.9913 C10H3ClFN2O+ 13 220.9912 0.04
  221.999 C10H4ClFN2O+ 14 221.9991 -0.14
  222.9723 C8H6Cl2FO2+ 13 222.9723 -0.07
  222.9829 C10H3ClFNO2+ 9 222.9831 -0.7
  223.007 C10H5ClFN2O+ 14 223.0069 0.44
  223.991 C10H4ClFNO2+ 10 223.9909 0.55
  225.0228 C7H10Cl2FN3+ 14 225.023 -0.93
  226.035 C10H5F3N2O+ 14 226.0348 0.88
  226.9771 C9H5Cl2N2O+ 6 226.9773 -0.88
  227.9896 C9H3ClF2N2O+ 12 227.9896 -0.29
  228.0024 C10H5ClF2NO+ 11 228.0022 0.91
  228.9737 C9H2ClF2NO2+ 8 228.9737 0.03
  228.9976 C9H4ClF2N2O+ 13 228.9975 0.54
  229.9571 C9H3Cl2FNO+ 7 229.957 0.15
  230.9651 C9H4Cl2FNO+ 10 230.9648 0.9
  231.9727 C9H5Cl2FNO+ 11 231.9727 0.13
  232.027 C11H7ClN3O+ 13 232.0272 -0.95
  232.9807 C9H6Cl2FNO+ 12 232.9805 0.68
  233.0086 C9H5ClF3N2+ 10 233.0088 -0.88
  235.0068 C11H5ClFN2O+ 15 235.0069 -0.33
  236.0149 C11H6ClFN2O+ 14 236.0147 0.93
  239.0018 C10H5ClFN2O2+ 13 239.0018 0.13
  240.9975 C10H4ClF2N2O+ 13 240.9975 0.29
  242.0054 C10H5ClF2N2O+ 13 242.0053 0.25
  243.033 C10H9ClFN2O2+ 13 243.0331 -0.28
  246.9836 C9H6Cl2FN2O+ 9 246.9836 -0.08
  248.9812 C6H6Cl2F3N2O+ 7 248.9804 3.21
  248.984 C8H7Cl2N2O3+ 9 248.9828 4.61
  251.026 C11H5F2N2O3+ 15 251.0263 -1.28
  252.0335 C11H8ClFN3O+ 15 252.0334 0.14
  253.0414 C11H9ClFN3O+ 15 253.0413 0.52
  256.9679 C10H4Cl2FN2O+ 8 256.9679 0.01
  257.9518 C10H3Cl2FNO2+ 4 257.9519 -0.48
  258.9599 C10H4Cl2FNO2+ 7 258.9598 0.54
  261.0037 C10H5ClF3N2O+ 11 261.0037 -0.11
  267.0615 C12H8F3N3O+ 12 267.0614 0.56
  268.0033 C14H5ClN2O2+ 11 268.0034 -0.42
  268.9923 C11H4ClF2N2O2+ 13 268.9924 -0.41
  270.0002 C11H5ClF2N2O2+ 13 270.0002 0.12
  270.9837 C11H6Cl2FN2O+ 9 270.9836 0.39
  274.9784 C10H6Cl2FN2O2+ 9 274.9785 -0.18
  276.9743 C10H5Cl2F2N2O+ 7 276.9742 0.51
  282.0241 C12H7ClF2N3O+ 16 282.024 0.42
  288.0103 C11H9Cl2FN3O+ 11 288.0101 0.5
  288.9945 C11H8Cl2FN2O2+ 9 288.9941 1.12
  290.0305 C11H8ClF3N3O+ 13 290.0303 0.77
  298.9786 C12H6Cl2FN2O2+ 8 298.9785 0.41
  302.0304 C12H8ClF3N3O+ 13 302.0303 0.51
  303.0379 C12H9ClF3N3O+ 14 303.0381 -0.43
  316.0049 C12H9Cl2FN3O2+ 9 316.005 -0.39
  334.0563 C13H12ClF3N3O2+ 3 334.0565 -0.57
  338.0068 C12H9Cl2F3N3O+ 7 338.0069 -0.53
  345.9957 C13H8Cl2F2N3O2+ 4 345.9956 0.38
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  57.0449 2846.7 2
  60.0244 26984.2 21
  60.9839 6131.2 4
  62.9633 4638.3 3
  66.9745 6168.4 4
  73.0196 7497.7 6
  74.0037 296633.9 240
  85.0397 8041.5 6
  87.0353 89899 72
  88.9789 3313.2 2
  92.0307 87524.4 70
  107.0292 3717.3 3
  116.9902 16678.8 13
  120.0373 3011.6 2
  132.0245 11239.5 9
  133.0322 7489.2 6
  133.0447 5862.8 4
  134.0401 5553.2 4
  134.0526 7615.4 6
  135.0481 6988.3 5
  140.9902 155316.1 125
  141.9848 3170.3 2
  143.006 8989.9 7
  144.9849 8916.9 7
  146.0526 10781.5 8
  150.0351 7114.6 5
  151.0427 13372.4 10
  152.0508 26179.9 21
  152.9737 20770.7 16
  153.9982 22661.1 18
  155.0059 5201.8 4
  156.0011 27359.4 22
  159.0008 14408 11
  161.0271 10032.8 8
  165.9855 3105.2 2
  166.0056 4308.2 3
  167.0134 6711.6 5
  168.0012 222237.8 180
  168.9852 170923.2 138
  169.0089 214323.9 173
  169.993 108303.9 87
  171.0119 3680 2
  174.0588 10140.5 8
  175.0303 4751.4 3
  176.0382 67383.6 54
  176.9669 1233349.9 999
  178.034 12558.2 10
  179.0175 5368.5 4
  179.0417 4189.7 3
  182.0166 3106.1 2
  183.012 136881.7 110
  183.9961 40472.9 32
  189.0459 4497 3
  194.0043 20399.5 16
  194.9883 119699.8 96
  195.9962 175522.4 142
  196.9805 12616 10
  197.0037 29264.5 23
  198.0118 45941.6 37
  200.0271 8543 6
  200.0374 4815.1 3
  201.9622 92353.1 74
  203.9779 129635.9 105
  204.9619 489329 396
  206.0288 64109.5 51
  207.0366 89782.2 72
  209.0277 131202.7 106
  209.9989 28455.3 23
  211.007 219198.4 177
  212.0148 53779 43
  213.0026 153230.4 124
  213.9866 23285.7 18
  214.0103 25746.2 20
  215.0252 29261.1 23
  216.0569 10143.1 8
  217.0646 11189 9
  218.9887 5409.8 4
  219.9725 4142.1 3
  220.9913 38699.8 31
  221.999 65678.1 53
  222.9723 4800.8 3
  222.9829 8303.2 6
  223.007 28362.7 22
  223.991 509957.7 413
  225.0228 4218.3 3
  226.035 40284.4 32
  226.9771 13794.8 11
  227.9896 15829.1 12
  228.0024 7434.6 6
  228.9737 38708.5 31
  228.9976 219698.6 177
  229.9571 62745.5 50
  230.9651 158883.7 128
  231.9727 54885.7 44
  232.027 5963.4 4
  232.9807 201440.1 163
  233.0086 66126.8 53
  235.0068 8203.7 6
  236.0149 23839.3 19
  239.0018 37064.3 30
  240.9975 1035202.6 838
  242.0054 362224 293
  243.033 4767.4 3
  246.9836 21294.5 17
  248.9812 9671.3 7
  248.984 9400.7 7
  251.026 12996.1 10
  252.0335 244626.5 198
  253.0414 7854.5 6
  256.9679 84817.6 68
  257.9518 9888 8
  258.9599 57527.7 46
  261.0037 75473.8 61
  267.0615 7476.9 6
  268.0033 29746.4 24
  268.9923 7970.5 6
  270.0002 14258.4 11
  270.9837 82423.1 66
  274.9784 56113.5 45
  276.9743 280967.3 227
  282.0241 56740.7 45
  288.0103 251157 203
  288.9945 5167.6 4
  290.0305 49414.3 40
  298.9786 8205.2 6
  302.0304 181260.9 146
  303.0379 21905.9 17
  316.0049 12285.9 9
  334.0563 9141.9 7
  338.0068 11338.3 9
  345.9957 47893.3 38
//

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