ACCESSION: MSBNK-Eawag-EQ01121507
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11215

CH$NAME: Chlorfluazuron
CH$NAME: N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₉Cl₃F₅N₃O₃
CH$EXACT_MASS: 538.9630
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
CH$IUPAC: InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
CH$LINK: CAS 71422-67-8
CH$LINK: CHEBI 39370
CH$LINK: KEGG C18426
CH$LINK: PUBCHEM CID:91708
CH$LINK: INCHIKEY UISUNVFOGSJSKD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82810

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-572
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.243 min

MS$FOCUSED_ION: BASE_PEAK 539.9705
MS$FOCUSED_ION: PRECURSOR_M/Z 539.9702
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-05fr-3900000000-e23a2b5ed93e0d04bf9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0152 C5H2+ 2 62.0151 0.97
  63.023 C5H3+ 2 63.0229 0.55
  64.0182 C4H2N+ 1 64.0182 0.65
  66.9746 CHClF+ 1 66.9745 0.38
  68.9947 CF3+ 1 68.9947 0.35
  72.984 C3H2Cl+ 1 72.984 1.25
  75.0041 C3HF2+ 1 75.0041 0.17
  75.0103 C5HN+ 1 75.0104 -0.9
  76.0182 C5H2N+ 1 76.0182 0.46
  82.0091 C4HFN+ 1 82.0088 3.73
  82.945 CHCl2+ 1 82.945 -0.1
  84.9651 CClF2+ 1 84.9651 -0.1
  84.9841 C4H2Cl+ 1 84.984 2.16
  88.0181 C6H2N+ 1 88.0182 -1.31
  90.9746 C3HClF+ 1 90.9745 0.82
  93.0134 C6H2F+ 2 93.0135 -0.6
  96.9842 C5H2Cl+ 2 96.984 2.34
  97.9794 C4HClN+ 1 97.9792 2.37
  99.0038 F3N3+ 2 99.0039 -1.18
  100.0181 C7H2N+ 1 100.0182 -0.58
  106.9452 C3HCl2+ 1 106.945 1.96
  107.0105 C4H2F3+ 1 107.0103 1.4
  108.9652 C3ClF2+ 1 108.9651 0.48
  109.9793 C5HClN+ 1 109.9792 0.81
  110.9871 C5H2ClN+ 1 110.987 0.27
  111.0241 C6H4FO+ 3 111.0241 0.54
  111.9948 C5H3ClN+ 3 111.9949 -0.66
  113.0199 C6H3F2+ 2 113.0197 1.36
  114.0145 C5H2F2N+ 1 114.015 -4.22
  119.0104 C5H2F3+ 2 119.0103 0.61
  123.9949 C6H3ClN+ 4 123.9949 0.42
  126.0151 C6H2F2N+ 1 126.015 1.22
  127.9899 C5H3ClNO+ 4 127.9898 1.35
  129.9855 C5H2ClFN+ 2 129.9854 0.57
  130.9453 C5HCl2+ 2 130.945 2.3
  132.9648 C5ClF2+ 1 132.9651 -2.01
  137.9738 C6HClNO+ 1 137.9741 -2.64
  141.0261 C6H3F2N2+ 1 141.0259 1.27
  144.0059 C6HF3N+ 1 144.0056 2.7
  146.0214 C6H3F3N+ 1 146.0212 1.23
  148.0304 C7H3FN3+ 4 148.0306 -0.77
  149.992 C5H3ClF2N+ 3 149.9917 1.97
  152.9714 C5HClF3+ 2 152.9713 0.3
  157.9563 C6ClFO2+ 3 157.9565 -1.76
  158.9639 C6H3Cl2N+ 4 158.9637 1.15
  159.9759 C6HClF2N+ 1 159.976 -0.81
  168.9905 C5H3ClF3N+ 4 168.9901 2.72
  174.9587 C6H3Cl2NO+ 6 174.9586 0.22
  179.9818 C6H2ClF3N+ 1 179.9822 -2.66
  194.0206 C10H3F3N+ 2 194.0212 -3.09
  197.9931 CHF5N3O3+ 8 197.9933 -0.8
  201.026 C11H3F2N2+ 1 201.0259 0.59
  221.0324 C11H4F3N2+ 2 221.0321 1.3
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  62.0152 42313.1 14
  63.023 993885.5 337
  64.0182 21043.5 7
  66.9746 76767.6 26
  68.9947 327620.7 111
  72.984 311941.2 105
  75.0041 184805.7 62
  75.0103 80411.5 27
  76.0182 187401.2 63
  82.0091 26380.3 8
  82.945 98203.7 33
  84.9651 273352.1 92
  84.9841 42569.8 14
  88.0181 129088.9 43
  90.9746 185265.2 62
  93.0134 133603.5 45
  96.9842 269346.6 91
  97.9794 133096.9 45
  99.0038 46122.9 15
  100.0181 151483.8 51
  106.9452 186530.3 63
  107.0105 42258.2 14
  108.9652 445063 151
  109.9793 505706.3 171
  110.9871 203222.7 69
  111.0241 31671.8 10
  111.9948 143076.7 48
  113.0199 385507.8 130
  114.0145 32910.3 11
  119.0104 49504.1 16
  123.9949 2941719 999
  126.0151 61416.7 20
  127.9899 57818.8 19
  129.9855 49314.4 16
  130.9453 49996.4 16
  132.9648 64356 21
  137.9738 51426.3 17
  141.0261 1366650.9 464
  144.0059 29385.1 9
  146.0214 77497 26
  148.0304 82805.6 28
  149.992 42339.6 14
  152.9714 67435.6 22
  157.9563 177755.9 60
  158.9639 386486.4 131
  159.9759 301191 102
  168.9905 29862.3 10
  174.9587 45942.7 15
  179.9818 84968.2 28
  194.0206 69127.8 23
  197.9931 34960.3 11
  201.026 74185.6 25
  221.0324 124966.1 42
//