ACCESSION: MSBNK-Eawag-EA293406
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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-b59b2e78c41a9cbeb1f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.5
70.0402 C2H4N3+ 1 70.04 2.66
75.0229 C6H3+ 1 75.0229 -0.75
77.0387 C6H5+ 1 77.0386 1.21
79.0178 C5H3O+ 1 79.0178 -0.39
86.9995 C4H4Cl+ 1 86.9996 -0.62
93.0338 C6H5O+ 2 93.0335 3.43
98.9995 C5H4Cl+ 1 98.9996 -1.15
105.0335 C7H5O+ 2 105.0335 0.37
110.9995 C6H4Cl+ 1 110.9996 -0.58
114.9947 C5H4ClO+ 2 114.9945 1.66
115.0542 C9H7+ 1 115.0542 0.12
128.062 C10H8+ 1 128.0621 -0.01
129.01 C6H6ClO+ 1 129.0102 -1.23
129.0699 C10H9+ 1 129.0699 0.41
139.0057 C6H4ClN2+ 2 139.0058 -0.09
140.0024 C4H8Cl2N+ 2 140.0028 -3.29
141.0102 C7H6ClO+ 2 141.0102 -0.13
149.0151 C9H6Cl+ 1 149.0153 -0.9
151.0542 C12H7+ 1 151.0542 0.09
152.062 C12H8+ 1 152.0621 -0.08
153.0698 C12H9+ 1 153.0699 -0.31
162.023 C10H7Cl+ 1 162.0231 -0.37
173.0151 C11H6Cl+ 1 173.0153 -1.12
174.0225 C11H7Cl+ 1 174.0231 -3.5
179.0602 C12H7N2+ 1 179.0604 -0.75
180.0567 C13H8O+ 2 180.057 -1.2
181.0648 C13H9O+ 2 181.0648 -0.23
182.9759 C9H5Cl2+ 1 182.9763 -2.2
187.0308 C12H8Cl+ 1 187.0309 -0.66
188.0387 C12H9Cl+ 1 188.0387 -0.05
202.018 C12H7ClO+ 2 202.018 0.23
208.9917 C11H7Cl2+ 1 208.9919 -1.01
215.0258 C13H8ClO+ 2 215.0258 0.1
216.0335 C13H9ClO+ 2 216.0336 -0.71
223.0075 C12H9Cl2+ 1 223.0076 -0.55
251.0028 C13H9Cl2O+ 1 251.0025 1.17
261.9953 C14H8Cl2O+ 1 261.9947 2.51
264.9816 C13H7Cl2O2+ 2 264.9818 -0.46
273.0319 C15H10ClO3+ 3 273.0313 2.17
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.0228 72893.6 11
70.0402 37006.7 5
75.0229 85233.5 13
77.0387 39265 6
79.0178 46167.5 7
86.9995 252959.4 40
93.0338 28132.9 4
98.9995 57055.3 9
105.0335 23398.1 3
110.9995 637948.1 102
114.9947 35739 5
115.0542 29165.5 4
128.062 31520.9 5
129.01 156693.1 25
129.0699 321057.7 51
139.0057 4259481.7 683
140.0024 34323.8 5
141.0102 2222784.1 356
149.0151 88691.9 14
151.0542 73375.9 11
152.062 2552363.9 409
153.0698 2005084.7 321
162.023 37134.7 5
173.0151 73822.4 11
174.0225 40102.9 6
179.0602 101952.9 16
180.0567 34402 5
181.0648 1485116.9 238
182.9759 101874.5 16
187.0308 977094.7 156
188.0387 6028494.2 967
202.018 454938.7 73
208.9917 228055.7 36
215.0258 930904.1 149
216.0335 369081.8 59
223.0075 2015746.5 323
251.0028 6222380.2 999
261.9953 32691 5
264.9816 1391856.1 223
273.0319 20459.8 3
//
