ACCESSION: MSBNK-Eawag-EA009503
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 30%; 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 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-00di-0901000000-10f5da6c7598fd315c1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.66
  101.038 C3H4FN3+ 1 101.0384 -3.53
  109.0453 C7H6F+ 1 109.0448 5
  113.0152 C6H6Cl+ 2 113.0153 -0.21
  121.0449 C8H6F+ 1 121.0448 1.03
  123.0242 C7H4FO+ 2 123.0241 0.82
  129.0448 C8H5N2+ 1 129.0447 0.27
  138.9947 C7H4ClO+ 2 138.9945 1.16
  141.0103 C7H6ClO+ 2 141.0102 0.65
  231.0382 C14H9ClF+ 1 231.0371 4.4
  233.0524 C14H11ClF+ 1 233.0528 -1.51
  330.0805 C17H14ClFN3O+ 1 330.0804 0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.04 442665.3 81
  101.038 16065.1 2
  109.0453 12159.8 2
  113.0152 54100.9 9
  121.0449 5430753.2 999
  123.0242 1533927.5 282
  129.0448 120996.5 22
  138.9947 73579.4 13
  141.0103 802766.8 147
  231.0382 20282.5 3
  233.0524 18547.2 3
  330.0805 1225175.7 225
//