ACCESSION: MSBNK-Eawag-EA293413
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2934
CH$NAME: Difenoconazole
CH$NAME: 1-[[2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O3
CH$EXACT_MASS: 405.0647
CH$SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
CH$LINK: CAS
119446-68-3
CH$LINK: PUBCHEM
CID:86173
CH$LINK: INCHIKEY
BQYJATMQXGBDHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77730
CH$LINK: COMPTOX
DTXSID4032372
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 14.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 406.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f79-0910000000-33ca705e436a0c4f555c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0229 C4H3+ 1 51.0229 -1.11
53.0021 C3HO+ 1 53.0022 -2.47
70.0399 C2H4N3+ 1 70.04 -0.62
74.0149 C6H2+ 1 74.0151 -2.32
75.0229 C6H3+ 1 75.0229 0.18
77.0386 C6H5+ 1 77.0386 -0.09
79.0179 C5H3O+ 1 79.0178 0.37
80.0256 C5H4O+ 1 80.0257 -0.7
84.0557 C3H6N3+ 1 84.0556 0.55
84.9839 C4H2Cl+ 1 84.984 -0.17
86.9996 C4H4Cl+ 1 86.9996 -0.28
88.9789 C3H2ClO+ 1 88.9789 0.58
89.0385 C7H5+ 1 89.0386 -0.52
93.0334 C6H5O+ 1 93.0335 -0.87
98.9996 C5H4Cl+ 1 98.9996 -0.45
103.0542 C8H7+ 1 103.0542 -0.45
105.0446 C6H5N2+ 1 105.0447 -0.81
110.9996 C6H4Cl+ 1 110.9996 -0.22
114.9945 C5H4ClO+ 2 114.9945 0.1
115.0541 C9H7+ 1 115.0542 -1.36
116.0621 C9H8+ 1 116.0621 0.67
117.0698 C9H9+ 1 117.0699 -0.4
124.0074 C7H5Cl+ 1 124.0074 -0.64
125.0154 C7H6Cl+ 1 125.0153 1.25
126.9944 C6H4ClO+ 2 126.9945 -0.62
128.062 C10H8+ 1 128.0621 -0.17
129.0101 C6H6ClO+ 2 129.0102 -0.46
129.0698 C10H9+ 1 129.0699 -0.9
137.9865 C7H3ClO+ 2 137.9867 -1.33
139.0057 C6H4ClN2+ 2 139.0058 -0.09
140.0027 C4H8Cl2N+ 2 140.0028 -1.01
141.0102 C7H6ClO+ 2 141.0102 -0.13
149.0152 C9H6Cl+ 1 149.0153 -0.5
151.0541 C12H7+ 1 151.0542 -0.57
152.062 C12H8+ 1 152.0621 -0.21
153.0699 C12H9+ 1 153.0699 -0.11
154.9893 C7H4ClO2+ 2 154.9894 -0.6
162.0229 C10H7Cl+ 1 162.0231 -0.98
169.0648 C9H12ClN+ 2 169.0653 -3.13
173.0152 C11H6Cl+ 1 173.0153 -0.31
174.023 C11H7Cl+ 1 174.0231 -0.51
179.0602 C12H7N2+ 1 179.0604 -0.92
180.057 C13H8O+ 2 180.057 0.02
181.0647 C13H9O+ 2 181.0648 -0.34
182.9762 C9H5Cl2+ 1 182.9763 -0.5
186.0232 C12H7Cl+ 1 186.0231 0.81
187.0308 C12H8Cl+ 1 187.0309 -0.56
188.0387 C12H9Cl+ 1 188.0387 -0.05
195.9581 C8H2Cl2N2+ 1 195.959 -4.11
202.0179 C12H7ClO+ 2 202.018 -0.47
208.9918 C11H7Cl2+ 1 208.9919 -0.58
215.0257 C13H8ClO+ 2 215.0258 -0.32
216.0335 C13H9ClO+ 2 216.0336 -0.62
223.0074 C12H9Cl2+ 1 223.0076 -0.91
228.0338 C14H9ClO+ 2 228.0336 0.82
236.9867 C12H7Cl2O+ 1 236.9868 -0.53
251.0022 C13H9Cl2O+ 2 251.0025 -1.02
261.9951 C14H8Cl2O+ 1 261.9947 1.79
264.9816 C13H7Cl2O2+ 2 264.9818 -0.72
408.0737 C18H18Cl2N4O3+ 1 408.075 -3.35
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.015 17450.3 3
51.0229 83105 18
53.0021 17694.8 3
70.0399 28443.4 6
74.0149 18604.1 4
75.0229 506022.8 109
77.0386 48204.6 10
79.0179 30847.7 6
80.0256 25414.1 5
84.0557 10347.3 2
84.9839 23984 5
86.9996 290170.9 62
88.9789 26202.8 5
89.0385 26083.3 5
93.0334 27783.3 6
98.9996 56656.9 12
103.0542 11973 2
105.0446 18590 4
110.9996 940771.4 203
114.9945 33669.8 7
115.0541 33630.9 7
116.0621 16353 3
117.0698 21579.6 4
124.0074 26597.1 5
125.0154 17594.5 3
126.9944 13164.2 2
128.062 54422.7 11
129.0101 180621.6 39
129.0698 136234.9 29
137.9865 24259.3 5
139.0057 4610831.7 999
140.0027 32005.4 6
141.0102 2155374.5 466
149.0152 132655.7 28
151.0541 125598.9 27
152.062 2123007.6 459
153.0699 2169501.1 470
154.9893 75884.4 16
162.0229 87321.2 18
169.0648 12248.5 2
173.0152 201594.3 43
174.023 93872.4 20
179.0602 86096.4 18
180.057 27075.5 5
181.0647 946810 205
182.9762 116645.4 25
186.0232 21645.6 4
187.0308 330560.9 71
188.0387 2837407.6 614
195.9581 11384.5 2
202.0179 598746.2 129
208.9918 271596.8 58
215.0257 465981.9 100
216.0335 92837.2 20
223.0074 419939.5 90
228.0338 19865.6 4
236.9867 25918.9 5
251.0022 484265.4 104
261.9951 16159 3
264.9816 284021.7 61
408.0737 10443.9 2
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