ACCESSION: MSBNK-Eawag-EQ01121509
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-03mi-9100000000-ac9f3e4d1d26797db8cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0072 C5H+ 2 61.0073 -0.46
61.9793 CHClN+ 1 61.9792 1.93
62.0151 C5H2+ 2 62.0151 0.54
63.0229 C5H3+ 2 63.0229 0.37
64.0181 C4H2N+ 1 64.0182 -1.38
66.9745 CHClF+ 1 66.9745 -0.64
66.9991 CHF2O+ 1 66.999 1.33
68.9947 CF3+ 1 68.9947 0.79
72.984 C3H2Cl+ 1 72.984 0.62
73.9795 C2HClN+ 1 73.9792 3.47
74.0151 C6H2+ 2 74.0151 0.04
75.0043 C3HF2+ 1 75.0041 2.31
75.0105 C5HN+ 1 75.0104 1.54
75.023 C6H3+ 2 75.0229 1.4
76.0182 C5H2N+ 1 76.0182 0.96
82.945 CHCl2+ 1 82.945 0.18
83.9761 C4HCl+ 1 83.9761 -0.13
84.9652 CClF2+ 1 84.9651 0.89
84.9841 C4H2Cl+ 1 84.984 1.44
87.0104 C6HN+ 1 87.0104 0.47
88.0182 C6H2N+ 1 88.0182 -0.27
90.9744 C3HClF+ 1 90.9745 -1.03
92.9946 C3F3+ 1 92.9947 -0.2
93.0136 C6H2F+ 2 93.0135 1.2
95.9765 C5HCl+ 1 95.9761 3.45
96.984 C5H2Cl+ 2 96.984 0.84
97.9792 C4HClN+ 1 97.9792 0.19
99.0039 F3N3+ 2 99.0039 0.13
100.0182 C7H2N+ 1 100.0182 0.56
106.945 C3HCl2+ 1 106.945 -0.18
108.9652 C3ClF2+ 1 108.9651 0.76
109.9793 C5HClN+ 1 109.9792 0.74
110.9873 C5H2ClN+ 2 110.987 2.47
111.9947 C5H3ClN+ 3 111.9949 -1.07
113.0201 C6H3F2+ 2 113.0197 3.19
123.9947 C6H3ClN+ 3 123.9949 -1.55
132.9653 C5ClF2+ 1 132.9651 1.66
141.0258 C6H3F2N2+ 1 141.0259 -0.89
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
61.0072 153911.4 89
61.9793 84577.3 49
62.0151 352187.1 204
63.0229 1723883 999
64.0181 175582.2 101
66.9745 108961 63
66.9991 41877.9 24
68.9947 742790.1 430
72.984 1039928.8 602
73.9795 108049.5 62
74.0151 278682 161
75.0043 271687.3 157
75.0105 577444.6 334
75.023 51548.2 29
76.0182 709647.1 411
82.945 99847 57
83.9761 144204.7 83
84.9652 245253.7 142
84.9841 74914.1 43
87.0104 52625.7 30
88.0182 321340.6 186
90.9744 162446.9 94
92.9946 49647.7 28
93.0136 199156.3 115
95.9765 26843.3 15
96.984 513997.2 297
97.9792 214032.4 124
99.0039 49744.9 28
100.0182 190734.7 110
106.945 136622.8 79
108.9652 249584.7 144
109.9793 368531.2 213
110.9873 22364.6 12
111.9947 33295.4 19
113.0201 29458.7 17
123.9947 452998.1 262
132.9653 47282.8 27
141.0258 87253.5 50
//
