ACCESSION: MSBNK-Eawag-EQ01121508
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0229-9500000000-c037e5010501718ec0c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0073 C5H+ 2 61.0073 -0.02
  61.9792 CHClN+ 1 61.9792 0.57
  62.0151 C5H2+ 2 62.0151 0.36
  63.0229 C5H3+ 2 63.0229 0.31
  64.0184 C4H2N+ 1 64.0182 2.8
  66.9746 CHClF+ 1 66.9745 0.95
  68.9947 CF3+ 1 68.9947 0.13
  72.984 C3H2Cl+ 1 72.984 0.2
  73.9793 C2HClN+ 1 73.9792 1.72
  74.0152 C6H2+ 2 74.0151 1.9
  75.0042 C3HF2+ 1 75.0041 2.1
  75.0105 C5HN+ 1 75.0104 1.75
  75.0231 C6H3+ 1 75.0229 2.42
  76.0182 C5H2N+ 1 76.0182 0.25
  82.0089 C4HFN+ 1 82.0088 2.24
  82.9452 CHCl2+ 1 82.945 2.11
  83.9762 C4HCl+ 1 83.9761 0.5
  84.9652 CClF2+ 1 84.9651 1.16
  84.9842 C4H2Cl+ 1 84.984 2.6
  87.0104 C6HN+ 1 87.0104 0.04
  88.0182 C6H2N+ 1 88.0182 0.16
  90.9746 C3HClF+ 1 90.9745 0.65
  92.9947 C3F3+ 1 92.9947 0.45
  93.0136 C6H2F+ 2 93.0135 0.87
  95.0164 C5H2FN+ 1 95.0166 -2.19
  95.9764 C5HCl+ 1 95.9761 3.14
  96.984 C5H2Cl+ 2 96.984 0.22
  97.9792 C4HClN+ 1 97.9792 0.03
  99.0039 F3N3+ 2 99.0039 0.67
  100.0182 C7H2N+ 1 100.0182 0.18
  106.945 C3HCl2+ 1 106.945 0.03
  108.9651 C3ClF2+ 1 108.9651 -0.01
  109.9793 C5HClN+ 1 109.9792 0.81
  110.9872 C5H2ClN+ 2 110.987 1.51
  111.9951 C5H3ClN+ 3 111.9949 2.61
  119.0106 C5H2F3+ 2 119.0103 2.41
  123.9948 C6H3ClN+ 3 123.9949 -0.13
  126.0155 C6H2F2N+ 2 126.015 4.19
  127.9895 C5H3ClNO+ 3 127.9898 -1.93
  130.9452 C5HCl2+ 2 130.945 1.6
  132.9653 C5ClF2+ 1 132.9651 1.66
  139.99 C6H3ClNO+ 4 139.9898 1.58
  141.0261 C6H3F2N2+ 1 141.0259 1.81
  149.9918 C5H3ClF2N+ 4 149.9917 0.65
  157.9565 C6ClFO2+ 3 157.9565 -0.21
  158.9635 C6H3Cl2N+ 4 158.9637 -1.25
  159.9761 C6HClF2N+ 1 159.976 0.53
  174.0156 C10H2F2N+ 2 174.015 3.4
  194.0215 C10H3F3N+ 2 194.0212 1.32
  201.0267 C11H3F2N2+ 4 201.0259 4.15
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  61.0073 50730.2 28
  61.9792 35788.7 20
  62.0151 201056 112
  63.0229 1786348.5 999
  64.0184 80748.3 45
  66.9746 78147.9 43
  68.9947 514366.4 287
  72.984 715623 400
  73.9793 58764.5 32
  74.0152 115105.3 64
  75.0042 274002.9 153
  75.0105 321476.2 179
  75.0231 56521.6 31
  76.0182 457524.1 255
  82.0089 20347.7 11
  82.9452 95696.6 53
  83.9762 44255.3 24
  84.9652 260337.5 145
  84.9842 77526 43
  87.0104 22443.1 12
  88.0182 255805 143
  90.9746 221008.4 123
  92.9947 35265.8 19
  93.0136 235651.7 131
  95.0164 23250.3 13
  95.9764 23788.9 13
  96.984 526110.9 294
  97.9792 242757.3 135
  99.0039 49218.6 27
  100.0182 214559.8 119
  106.945 194914.1 109
  108.9651 386012.7 215
  109.9793 598675.9 334
  110.9872 82029.6 45
  111.9951 102242.8 57
  119.0106 26300 14
  123.9948 1562262.2 873
  126.0155 45439.9 25
  127.9895 36785.7 20
  130.9452 32100.4 17
  132.9653 56700.4 31
  139.99 33427.9 18
  141.0261 459848 257
  149.9918 30583.6 17
  157.9565 37617.4 21
  158.9635 28085.3 15
  159.9761 69993.6 39
  174.0156 22758.8 12
  194.0215 34638.7 19
  201.0267 30831 17
//