ACCESSION: MSBNK-Eawag-EA293405
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0udi-0390000000-34c5dfb55a9f6f56629f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0401 C2H4N3+ 1 70.04 2.09
86.9999 C4H4Cl+ 1 86.9996 3.86
110.9991 C6H4Cl+ 1 110.9996 -4.63
117.0703 C9H9+ 1 117.0699 3.53
126.9944 C6H4ClO+ 2 126.9945 -1.09
128.0618 C10H8+ 1 128.0621 -1.81
129.0102 C6H6ClO+ 2 129.0102 0.16
129.0699 C10H9+ 1 129.0699 -0.13
139.0057 C6H4ClN2+ 2 139.0058 -0.16
141.0101 C7H6ClO+ 2 141.0102 -0.49
149.0153 C9H6Cl+ 1 149.0153 0.44
152.062 C12H8+ 1 152.0621 -0.21
153.0698 C12H9+ 1 153.0699 -0.37
164.0386 C10H9Cl+ 1 164.0387 -0.85
179.0597 C12H7N2+ 1 179.0604 -3.82
181.0647 C13H9O+ 2 181.0648 -0.73
182.9759 C9H5Cl2+ 1 182.9763 -2.36
187.0308 C12H8Cl+ 1 187.0309 -0.45
188.0387 C12H9Cl+ 1 188.0387 0
202.0179 C12H7ClO+ 2 202.018 -0.42
208.9928 C11H7Cl2+ 1 208.9919 4.15
215.026 C13H8ClO+ 2 215.0258 0.93
216.0334 C13H9ClO+ 2 216.0336 -0.9
223.0075 C12H9Cl2+ 1 223.0076 -0.41
251.0025 C13H9Cl2O+ 1 251.0025 -0.07
261.9938 C14H8Cl2O+ 3 261.9947 -3.25
263.002 C14H9Cl2O+ 2 263.0025 -1.81
264.9817 C13H7Cl2O2+ 2 264.9818 -0.31
273.031 C15H10ClO3+ 4 273.0313 -1.28
291.034 C16H13Cl2O+ 1 291.0338 0.84
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
70.0401 41423 1
86.9999 25588.8 1
110.9991 125195.1 5
117.0703 31303.5 1
126.9944 54118.9 2
128.0618 26640.5 1
129.0102 26076.8 1
129.0699 294422.6 13
139.0057 793667.8 36
141.0101 596407.5 27
149.0153 31411.6 1
152.062 1142759.1 52
153.0698 579346.5 26
164.0386 122156.6 5
179.0597 46639 2
181.0647 665908.1 30
182.9759 40569.6 1
187.0308 1136889.1 52
188.0387 3662990.3 169
202.0179 68458.5 3
208.9928 24079.9 1
215.026 465635.6 21
216.0334 357118 16
223.0075 2361315 109
251.0025 21623607.4 999
261.9938 66260.4 3
263.002 30642.8 1
264.9817 2026495.4 93
273.031 48273.8 2
291.034 73067.9 3
//
