ACCESSION: MSBNK-Eawag-EA293409
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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-0092100000-2c3b9700700cc2b23c32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.23
139.0309 C8H8Cl+ 1 139.0309 -0.1
163.0311 C10H8Cl+ 1 163.0309 1.26
164.0386 C10H9Cl+ 1 164.0387 -0.61
210.0442 C8H14Cl2NO+ 2 210.0447 -2.41
251.0023 C13H9Cl2O+ 2 251.0025 -0.98
263.002 C14H9Cl2O+ 2 263.0025 -1.85
264.981 C13H7Cl2O2+ 3 264.9818 -2.95
273.0311 C15H10ClO3+ 4 273.0313 -0.69
279.0335 C15H13Cl2O+ 2 279.0338 -1.03
291.0334 C16H13Cl2O+ 2 291.0338 -1.26
294.9909 C12H7Cl2N3O2+ 3 294.991 -0.11
309.008 C15H11Cl2O3+ 3 309.008 0.11
309.0442 C16H15Cl2O2+ 2 309.0444 -0.55
323.0231 C16H13Cl2O3+ 3 323.0236 -1.54
337.0391 C15H13Cl2N3O2+ 2 337.0379 3.58
348.03 C16H12Cl2N3O2+ 3 348.0301 -0.31
406.0718 C19H18Cl2N3O3+ 1 406.072 -0.43
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
70.04 43657.8 1
139.0309 58775.6 2
163.0311 34844.9 1
164.0386 110760.1 4
210.0442 33452.4 1
251.0023 23028586.3 999
263.002 40558.3 1
264.981 54005.1 2
273.0311 43091.7 1
279.0335 88115.2 3
291.0334 1267106.1 54
294.9909 24359.5 1
309.008 66436.4 2
309.0442 49521.3 2
323.0231 516684.3 22
337.0391 5463002.9 236
348.03 30141.7 1
406.0718 4465919.2 193
//