ACCESSION: MSBNK-Eawag-EA293410
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-ee91df4f8fadbc2e11b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9943 C6H4ClO+ 1 126.9945 -1.88
  129.0698 C10H9+ 1 129.0699 -0.52
  139.0308 C8H8Cl+ 1 139.0309 -1.04
  141.0103 C7H6ClO+ 2 141.0102 0.58
  152.0618 C12H8+ 1 152.0621 -1.92
  164.0386 C10H9Cl+ 1 164.0387 -0.61
  181.0645 C13H9O+ 2 181.0648 -1.5
  187.0308 C12H8Cl+ 1 187.0309 -0.29
  188.0386 C12H9Cl+ 1 188.0387 -0.74
  215.0253 C13H8ClO+ 3 215.0258 -2.27
  223.0073 C12H9Cl2+ 1 223.0076 -1.22
  251.0022 C13H9Cl2O+ 2 251.0025 -1.14
  256.0644 C16H13ClO+ 4 256.0649 -2.2
  261.9942 C14H8Cl2O+ 2 261.9947 -1.76
  263.002 C14H9Cl2O+ 2 263.0025 -1.81
  264.9815 C13H7Cl2O2+ 2 264.9818 -1.1
  273.0305 C15H10ClO3+ 4 273.0313 -2.92
  279.0333 C15H13Cl2O+ 3 279.0338 -1.71
  291.0333 C16H13Cl2O+ 3 291.0338 -1.57
  295.9995 C12H8Cl2N3O2+ 3 295.9988 2.37
  323.0232 C16H13Cl2O3+ 3 323.0236 -1.23
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  126.9943 45533.8 1
  129.0698 83395.5 2
  139.0308 35153.5 1
  141.0103 30999.1 1
  152.0618 37221.7 1
  164.0386 305333.2 10
  181.0645 46281.1 1
  187.0308 131036.1 4
  188.0386 278276.3 9
  215.0253 57338.4 2
  223.0073 254069.8 8
  251.0022 28318454.7 999
  256.0644 58618.7 2
  261.9942 62740.6 2
  263.002 55905 1
  264.9815 974995.8 34
  273.0305 38525 1
  279.0333 39506.3 1
  291.0333 430090.2 15
  295.9995 39286.4 1
  323.0232 366893.9 12
//