ACCESSION: MSBNK-BAFG-CSL2311107381
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Epoxiconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₇H₁₃ClFN₃O
CH$EXACT_MASS: 329.0731
CH$SMILES: C1=CC=C(C(=C1)[C@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
CH$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+/m0/s1
CH$LINK: CAS 106325-08-0
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-DLBZAZTESA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.465 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0fi1-9600000000-f389383ba36d26d9d0a5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  43.0385 4.8 10
  51.0302 22.7 49
  70.0441 59.5 128
  73.0111 15.1 32
  74.0188 138.7 300
  75.0262 461.3 999
  77.0414 27.8 60
  95.0304 325.8 705
  101.0391 418.2 905
  110.9998 8.3 17
  120.0369 10.7 23
  121.0449 143.1 309
  123.032 63.5 137
  129.0446 125.4 271
  176.0609 5.3 11
  194.0546 5.3 11
  196.0698 7.9 17
//