ACCESSION: MSBNK-Eawag-EA009505
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-ac503600cd8482781ca9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.23
  75.0228 CH2FN3+ 2 75.0227 1.11
  77.0387 C6H5+ 2 77.0386 1.99
  95.0294 C6H4F+ 1 95.0292 2.37
  101.0384 C3H4FN3+ 2 101.0384 0.43
  113.0153 C6H6Cl+ 2 113.0153 0.58
  121.0449 C8H6F+ 1 121.0448 0.46
  123.0241 C7H4FO+ 2 123.0241 0.25
  123.0355 C6H4FN2+ 1 123.0353 1.93
  129.0447 C8H5N2+ 1 129.0447 -0.04
  138.9947 C7H4ClO+ 2 138.9945 1.38
  141.0101 C7H6ClO+ 2 141.0102 -0.21
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.04 484741.2 80
  75.0228 18583.3 3
  77.0387 59294.2 9
  95.0294 31468.1 5
  101.0384 57131.4 9
  113.0153 107207.7 17
  121.0449 6031212 999
  123.0241 1408249.8 233
  123.0355 138113.5 22
  129.0447 639641.2 105
  138.9947 103834.2 17
  141.0101 302960.6 50
//