ACCESSION: MSBNK-Eawag-EA009514
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 95

CH$NAME: Epoxiconazole
CH$NAME: 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₃ClFN₃O
CH$EXACT_MASS: 329.0726
CH$SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
CH$LINK: CAS 133855-98-8
CH$LINK: KEGG C11229
CH$LINK: PUBCHEM CID:107901
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N
CH$LINK: CHEMSPIDER 97030

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 30000
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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
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$SPLASH: splash10-00di-0900000000-3f48b5c0ad8c2dd74e48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0291 C6H4F+ 1 95.0292 -0.37
  101.0386 C3H4FN3+ 2 101.0384 2.21
  109.0449 C7H6F+ 1 109.0448 0.6
  113.0152 C6H6Cl+ 2 113.0153 -0.04
  119.0493 C8H7O+ 3 119.0491 0.91
  121.0449 C8H6F+ 1 121.0448 0.62
  123.0241 C7H4FO+ 2 123.0241 0.49
  129.0447 C8H5N2+ 1 129.0447 -0.35
  138.9946 C7H4ClO+ 2 138.9945 0.37
  141.0102 C7H6ClO+ 2 141.0102 0.43
  190.0775 C10H9FN3+ 2 190.0775 -0.01
  231.0372 C14H9ClF+ 1 231.0371 0.29
  233.0526 C14H11ClF+ 1 233.0528 -0.61
  261.0475 C15H11ClFO+ 2 261.0477 -0.64
  274.0427 C15H10ClFNO+ 1 274.0429 -0.83
  276.0932 C17H11FN3+ 1 276.0932 0.21
  312.0695 C17H12ClFN3+ 1 312.0698 -1.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  95.0291 24527.4 10
  101.0386 43914.9 18
  109.0449 8546.1 3
  113.0152 35228.9 15
  119.0493 5572.2 2
  121.0449 1759556.9 751
  123.0241 2339417.9 999
  129.0447 51558.4 22
  138.9946 27906.3 11
  141.0102 656477.6 280
  190.0775 65348 27
  231.0372 5314.8 2
  233.0526 9996.9 4
  261.0475 180234.7 76
  274.0427 66917.2 28
  276.0932 22977.3 9
  312.0695 92637.8 39
//