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MassBank Record: MSBNK-LCSB-LU058703

Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU058703
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 9627
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9624
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4036365.125
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$SPLASH: splash10-0fba-0195000000-d8ee9cf0d58552518188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0243 C2H3FN+ 1 60.0244 -0.97
  73.0194 C2H2FN2+ 1 73.0197 -3.69
  74.0036 C2HFNO+ 1 74.0037 -0.42
  87.0353 C3H4FN2+ 2 87.0353 0.1
  88.9788 C3H2ClO+ 4 88.9789 -1.3
  92.0307 C3H4F2N+ 2 92.0306 0.31
  143.0058 C7H5ClF+ 8 143.0058 -0.43
  153.998 C8H4ClF+ 8 153.998 -0.3
  168.0011 C8H4ClFN+ 11 168.0011 -0.01
  168.9851 C8H3ClFO+ 11 168.9851 0.14
  169.0088 C8H5ClFN+ 12 169.0089 -0.53
  176.9669 C7H4Cl2F+ 6 176.9669 0.15
  183.0119 C8H5ClFN2+ 11 183.012 -0.26
  183.9962 C8H4ClFNO+ 12 183.996 0.87
  186.0116 C8H6ClFNO+ 13 186.0116 -0.5
  194.9883 C9H3ClFNO+ 11 194.9882 0.8
  195.9962 C9H4ClFNO+ 13 195.996 0.98
  203.9778 C8H5Cl2FN+ 12 203.9778 0.22
  204.9619 C8H4Cl2FO+ 9 204.9618 0.5
  207.0364 C10H5F2N2O+ 15 207.0364 -0.04
  209.0278 C10H7ClFN2+ 13 209.0276 0.77
  209.9991 C9H4ClFN2O+ 14 209.9991 0.03
  211.007 C9H5ClFN2O+ 14 211.0069 0.35
  213.0025 C9H4ClF2N2+ 11 213.0026 -0.26
  214.0102 C9H5ClF2N2+ 12 214.0104 -0.66
  220.9911 C10H3ClFN2O+ 14 220.9912 -0.72
  221.9993 C10H4ClFN2O+ 14 221.9991 0.82
  222.9723 C8H6Cl2FO2+ 13 222.9723 -0.27
  223.0069 C10H5ClFN2O+ 15 223.0069 0.02
  223.9909 C10H4ClFNO2+ 10 223.9909 0.15
  227.9896 C9H3ClF2N2O+ 12 227.9896 -0.15
  228.9976 C9H4ClF2N2O+ 14 228.9975 0.41
  229.9571 C9H3Cl2FNO+ 7 229.957 0.35
  230.965 C9H4Cl2FNO+ 10 230.9648 0.83
  231.9726 C9H5Cl2FNO+ 11 231.9727 -0.33
  232.9805 C9H6Cl2FNO+ 12 232.9805 0.03
  233.0085 C12H2F3NO+ 10 233.0083 1.01
  235.0071 C11H5ClFN2O+ 14 235.0069 0.84
  239.0016 C13H2FNO3+ 13 239.0013 1.02
  240.9975 C10H4ClF2N2O+ 13 240.9975 0.1
  242.0053 C10H5ClF2N2O+ 13 242.0053 0.12
  246.9834 C9H6Cl2FN2O+ 10 246.9836 -0.7
  248.9775 C6H6Cl2F3N2O+ 12 248.9804 -11.5
  252.0335 C11H8ClFN3O+ 15 252.0334 0.26
  256.968 C10H4Cl2FN2O+ 7 256.9679 0.25
  257.9517 C10H3Cl2FNO2+ 4 257.9519 -0.84
  258.9598 C10H4Cl2FNO2+ 7 258.9598 0.19
  261.0037 C10H5ClF3N2O+ 11 261.0037 0
  268.9923 C11H4ClF2N2O2+ 13 268.9924 -0.29
  270.0003 C11H5ClF2N2O2+ 13 270.0002 0.24
  270.9836 C11H6Cl2FN2O+ 9 270.9836 -0.06
  274.9785 C10H6Cl2FN2O2+ 9 274.9785 0.15
  276.9742 C10H5Cl2F2N2O+ 7 276.9742 0.29
  282.024 C12H7ClF2N3O+ 16 282.024 -0.02
  284.9631 C11H4Cl2FN2O2+ 7 284.9628 1.07
  288.0102 C11H9Cl2FN3O+ 11 288.0101 0.29
  288.9946 C11H8Cl2FN2O2+ 9 288.9941 1.54
  290.0298 C14H5F3N2O2+ 13 290.0298 0.03
  298.9789 C12H6Cl2FN2O2+ 8 298.9785 1.33
  302.0303 C12H8ClF3N3O+ 13 302.0303 0.21
  303.0382 C12H9ClF3N3O+ 13 303.0381 0.37
  304.9687 C14H2ClF2NO3+ 6 304.9686 0.41
  310.0191 C13H7ClF2N3O2+ 9 310.0189 0.41
  316.0053 C12H9Cl2FN3O2+ 9 316.005 0.77
  320.0409 C12H10ClF3N3O2+ 9 320.0408 0.36
  330.0258 C15H12Cl2F2NO+ 6 330.0259 -0.03
  334.0564 C13H12ClF3N3O2+ 3 334.0565 -0.3
  338.0071 C12H9Cl2F3N3O+ 6 338.0069 0.47
  345.9957 C13H8Cl2F2N3O2+ 4 345.9956 0.38
  362.0463 C14H15Cl2FN3O3+ 3 362.0469 -1.58
  366.0021 C13H9Cl2F3N3O2+ 2 366.0018 0.73
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  60.0243 7596.2 5
  73.0194 2762.8 2
  74.0036 184717.7 135
  87.0353 65830.7 48
  88.9788 3410.1 2
  92.0307 60952.7 44
  143.0058 3385.6 2
  153.998 4967.9 3
  168.0011 29097.5 21
  168.9851 20876.8 15
  169.0088 34417.9 25
  176.9669 377371.8 277
  183.0119 32597.8 23
  183.9962 11097.5 8
  186.0116 9843.9 7
  194.9883 8560.9 6
  195.9962 31783.6 23
  203.9778 86519.5 63
  204.9619 315935.8 231
  207.0364 15773.2 11
  209.0278 52337.8 38
  209.9991 22907.7 16
  211.007 49004.8 35
  213.0025 31073.7 22
  214.0102 5447.2 3
  220.9911 9769.3 7
  221.9993 26076.2 19
  222.9723 4786.3 3
  223.0069 12844.5 9
  223.9909 138848.1 101
  227.9896 7667.2 5
  228.9976 165984 121
  229.9571 45882 33
  230.965 41089.3 30
  231.9726 47703.8 35
  232.9805 73626.7 54
  233.0085 19680.4 14
  235.0071 4196.5 3
  239.0016 12647.8 9
  240.9975 695430.2 510
  242.0053 193100.1 141
  246.9834 20359.6 14
  248.9775 15003.2 11
  252.0335 76750.5 56
  256.968 87183.5 64
  257.9517 29923.7 21
  258.9598 141188 103
  261.0037 82826.7 60
  268.9923 16609.5 12
  270.0003 22583.2 16
  270.9836 67525.1 49
  274.9785 57279.5 42
  276.9742 1328006.2 975
  282.024 61491.4 45
  284.9631 37036.4 27
  288.0102 285085.9 209
  288.9946 13387.4 9
  290.0298 36117.4 26
  298.9789 14472.3 10
  302.0303 741429.8 544
  303.0382 22621 16
  304.9687 8278.5 6
  310.0191 10273.6 7
  316.0053 123356.7 90
  320.0409 29054.1 21
  330.0258 7056.9 5
  334.0564 27398.1 20
  338.0071 143202.6 105
  345.9957 1360572.4 999
  362.0463 3561.3 2
  366.0021 35169 25
//

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