ACCESSION: MSBNK-Eawag-EA293401
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0f79-0079000000-f048058d314cee1ff5a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0306 C8H8Cl+ 1 139.0309 -2.26
  163.0309 C10H8Cl+ 1 163.0309 -0.15
  164.0395 C10H9Cl+ 1 164.0387 4.88
  188.0417 C4H6N5O4+ 1 188.0414 1.17
  199.0162 C9H8ClO3+ 3 199.0156 2.52
  251.0025 C13H9Cl2O+ 1 251.0025 -0.15
  263.0033 C14H9Cl2O+ 1 263.0025 2.9
  273.0299 C15H10ClO3+ 3 273.0313 -4.97
  291.0334 C16H13Cl2O+ 2 291.0338 -1.26
  301.0626 C17H14ClO3+ 3 301.0626 0.14
  309.0083 C15H11Cl2O3+ 2 309.008 1.05
  309.0447 C16H15Cl2O2+ 1 309.0444 1
  323.0233 C16H13Cl2O3+ 3 323.0236 -0.92
  337.039 C15H13Cl2N3O2+ 3 337.0379 3.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  139.0306 84878.1 1
  163.0309 52364.7 1
  164.0395 67452.7 1
  188.0417 58050.7 1
  199.0162 94596.1 2
  251.0025 33613034.7 730
  263.0033 88821 1
  273.0299 75186.1 1
  291.0334 3366448.9 73
  301.0626 75977.4 1
  309.0083 147168.2 3
  309.0447 148080.2 3
  323.0233 114011.4 2
  337.039 45987045.9 999
//