ACCESSION: MSBNK-Eawag-EA293412
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0f79-0940000000-721d028d720c8001fcf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -1.11
70.04 C2H4N3+ 1 70.04 0.52
75.0229 C6H3+ 1 75.0229 -0.22
77.0385 C6H5+ 1 77.0386 -0.47
79.0178 C5H3O+ 1 79.0178 -0.77
80.0257 C5H4O+ 1 80.0257 0.55
86.9996 C4H4Cl+ 1 86.9996 -0.05
88.9789 C3H2ClO+ 1 88.9789 0.24
89.0386 C7H5+ 1 89.0386 0.6
93.0335 C6H5O+ 1 93.0335 0.2
98.9995 C5H4Cl+ 1 98.9996 -0.75
103.0541 C8H7+ 1 103.0542 -1.23
105.0331 C7H5O+ 1 105.0335 -3.82
110.9996 C6H4Cl+ 1 110.9996 -0.31
114.9945 C5H4ClO+ 2 114.9945 -0.42
115.0541 C9H7+ 1 115.0542 -0.75
116.0615 C9H8+ 1 116.0621 -4.75
117.0697 C9H9+ 1 117.0699 -1.51
124.0075 C7H5Cl+ 1 124.0074 0.25
125.0153 C7H6Cl+ 1 125.0153 0.05
126.9945 C6H4ClO+ 2 126.9945 -0.38
128.0621 C10H8+ 1 128.0621 0.22
129.0101 C6H6ClO+ 2 129.0102 -0.61
129.0698 C10H9+ 1 129.0699 -0.28
139.0058 C6H4ClN2+ 2 139.0058 0.2
140.0029 C4H8Cl2N+ 2 140.0028 0.42
141.0102 C7H6ClO+ 2 141.0102 -0.13
149.0151 C9H6Cl+ 1 149.0153 -0.77
151.0542 C12H7+ 1 151.0542 -0.04
152.062 C12H8+ 1 152.0621 -0.08
153.0698 C12H9+ 1 153.0699 -0.31
154.9894 C7H4ClO2+ 2 154.9894 -0.34
162.0227 C10H7Cl+ 1 162.0231 -2.22
163.0307 C10H8Cl+ 1 163.0309 -1.5
173.0151 C11H6Cl+ 1 173.0153 -0.78
174.0231 C11H7Cl+ 1 174.0231 -0.05
179.0602 C12H7N2+ 1 179.0604 -0.81
180.0572 C13H8O+ 2 180.057 1.24
181.0648 C13H9O+ 2 181.0648 -0.12
182.9761 C9H5Cl2+ 1 182.9763 -0.83
186.023 C12H7Cl+ 1 186.0231 -0.21
187.0309 C12H8Cl+ 1 187.0309 -0.24
188.0388 C12H9Cl+ 1 188.0387 0.22
202.0179 C12H7ClO+ 2 202.018 -0.66
208.9918 C11H7Cl2+ 1 208.9919 -0.78
215.0257 C13H8ClO+ 2 215.0258 -0.41
215.0375 C12H8ClN2+ 2 215.0371 2.13
216.0336 C13H9ClO+ 2 216.0336 -0.39
223.0075 C12H9Cl2+ 1 223.0076 -0.23
228.0339 C14H9ClO+ 2 228.0336 0.9
232.9914 C13H7Cl2+ 1 232.9919 -2.41
236.9868 C12H7Cl2O+ 1 236.9868 -0.03
251.0025 C13H9Cl2O+ 1 251.0025 -0.07
261.9939 C14H8Cl2O+ 3 261.9947 -2.98
264.9817 C13H7Cl2O2+ 2 264.9818 -0.38
273.0302 C15H10ClO3+ 3 273.0313 -3.95
337.0277 C16H13Cl2NO3+ 2 337.0267 3
337.0459 C11H15Cl2N4O4+ 1 337.0465 -1.68
339.0338 C18H11Cl2N3+ 1 339.0325 4.03
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0151 11559.4 2
51.0229 46937.5 10
70.04 29168.1 6
75.0229 67445.9 15
77.0385 20371.3 4
79.0178 18168.5 4
80.0257 13283 3
86.9996 174412 40
88.9789 23800.7 5
89.0386 12331.5 2
93.0335 24618.2 5
98.9995 50926.3 11
103.0541 10986.1 2
105.0331 12069.5 2
110.9996 424998.2 98
114.9945 21243.8 4
115.0541 15887.1 3
116.0615 11508.5 2
117.0697 25724.1 5
124.0075 17143.6 3
125.0153 24733.8 5
126.9945 27180.8 6
128.0621 34744.3 8
129.0101 107444.6 24
129.0698 231642.7 53
139.0058 3125233.7 724
140.0029 27577.4 6
141.0102 1605974.1 372
149.0151 64506.3 14
151.0542 76390.5 17
152.062 1883528.2 436
153.0698 1397666.9 324
154.9894 37381.6 8
162.0227 15349.7 3
163.0307 21605.5 5
173.0151 58529.8 13
174.0231 29882.3 6
179.0602 76985.9 17
180.0572 25719 5
181.0648 1170055.4 271
182.9761 75824.8 17
186.023 22648.3 5
187.0309 796644.5 184
188.0388 4306547.4 999
202.0179 368784 85
208.9918 198841.7 46
215.0257 654598.3 151
215.0375 40611.1 9
216.0336 297142.9 68
223.0075 1658123.6 384
228.0339 18076.1 4
232.9914 19072.8 4
236.9868 37340.8 8
251.0025 4177257.4 969
261.9939 32017.1 7
264.9817 1147280.4 266
273.0302 10311.2 2
337.0277 6726.5 1
337.0459 33630.1 7
339.0338 8053.4 1
//
