ACCESSION: MSBNK-Eawag-EA293411
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0udi-0390000000-8ef6cee4ca504dd2ceb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.76
86.9995 C4H4Cl+ 1 86.9996 -1.31
98.9997 C5H4Cl+ 1 98.9996 0.66
110.9993 C6H4Cl+ 1 110.9996 -2.65
115.0538 C9H7+ 1 115.0542 -3.62
126.9944 C6H4ClO+ 2 126.9945 -0.94
128.0623 C10H8+ 1 128.0621 1.78
129.01 C6H6ClO+ 1 129.0102 -1.23
129.0698 C10H9+ 1 129.0699 -0.67
139.0056 C6H4ClN2+ 2 139.0058 -0.88
141.0101 C7H6ClO+ 2 141.0102 -0.77
149.0155 C9H6Cl+ 1 149.0153 1.92
151.0538 C12H7+ 1 151.0542 -2.56
152.0619 C12H8+ 1 152.0621 -0.8
153.0698 C12H9+ 1 153.0699 -0.57
163.0308 C10H8Cl+ 1 163.0309 -0.46
164.0385 C10H9Cl+ 1 164.0387 -1.15
179.0602 C12H7N2+ 1 179.0604 -0.7
180.057 C13H8O+ 2 180.057 0.13
181.0647 C13H9O+ 2 181.0648 -0.67
182.9762 C9H5Cl2+ 1 182.9763 -0.45
187.0308 C12H8Cl+ 1 187.0309 -0.83
188.0387 C12H9Cl+ 1 188.0387 -0.32
202.0176 C12H7ClO+ 3 202.018 -2
208.9917 C11H7Cl2+ 1 208.9919 -1.01
215.0257 C13H8ClO+ 2 215.0258 -0.79
215.0372 C12H8ClN2+ 2 215.0371 0.5
216.0335 C13H9ClO+ 2 216.0336 -0.53
223.0075 C12H9Cl2+ 1 223.0076 -0.55
251.0023 C13H9Cl2O+ 2 251.0025 -0.98
256.065 C16H13ClO+ 2 256.0649 0.22
261.9941 C14H8Cl2O+ 3 261.9947 -2.07
263.0025 C14H9Cl2O+ 1 263.0025 0.01
264.9816 C13H7Cl2O2+ 2 264.9818 -0.72
273.0309 C15H10ClO3+ 4 273.0313 -1.35
291.0332 C16H13Cl2O+ 3 291.0338 -1.91
323.0231 C16H13Cl2O3+ 3 323.0236 -1.75
337.0269 C16H13Cl2NO3+ 1 337.0267 0.65
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
70.0399 23044.6 1
86.9995 30405.8 1
98.9997 20336.7 1
110.9993 86147.9 5
115.0538 17594.8 1
126.9944 33634.7 2
128.0623 18100.5 1
129.01 16241.8 1
129.0698 216604.8 13
139.0056 579737.4 36
141.0101 421543.3 26
149.0155 21820.7 1
151.0538 16217.1 1
152.0619 877395.3 55
153.0698 458632.8 29
163.0308 26569.5 1
164.0385 87728.5 5
179.0602 53270 3
180.057 16063.4 1
181.0647 499013.5 31
182.9762 33492.3 2
187.0308 860025.5 54
188.0387 2899888.5 184
202.0176 44338.9 2
208.9917 24104 1
215.0257 378633.4 24
215.0372 34063.5 2
216.0335 269847.2 17
223.0075 1826859.9 116
251.0023 15669887.3 999
256.065 20660.6 1
261.9941 43959.9 2
263.0025 31167.1 1
264.9816 1612391.8 102
273.0309 33334.6 2
291.0332 60678.3 3
323.0231 15981.3 1
337.0269 16126.7 1
//
