MassBank Record: AU257406

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Epoxiconazole; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU257406
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2574

CH$NAME: Epoxiconazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.07311789999999973588273860514163970947265625
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS 135319-73-2
CH$LINK: CHEBI 83758
CH$LINK: CHEMSPIDER 2564795
CH$LINK: COMPTOX DTXSID1040372
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3317081

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.2-33.3 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.335 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 330.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-1900000000-7f59c8c022f5c4952f52
PK$ANNOTATION: 70.0395 C2H4N3+ 1 70.04 -7.43
  71.0426 C[13]CH4N3+ 1 71.0439 -17.68
  91.0545 C7H7+ 4 91.0542 2.55
  121.0447 C8H6F+ 1 121.0448 -0.48
  122.0478 C7[13]CH6F+ 1 122.0487 -7.76
  123.0237 C10H3+ 4 123.0229 6.03
  124.0269 C9[13]CH3+ 1 124.0268 0.91
  129.0447 C8H5N2+ 5 129.0447 0.17
  138.9933 C5H2ClN3+ 3 138.9932 1.16
  141.0092 C5H4ClN3+ 4 141.0088 2.98
  142.0126 C4[13]CH4ClN3+ 1 142.0127 -0.9
  143.0061 C5H4[37]ClN3+ 1 143.0064 -2.08
  165.0536 C12H7N+ 1 165.0573 -22.47
  190.076 C10H9FN3+ 5 190.0775 -8.07
  198.0815 C6H14ClFN3O+ 4 198.0804 5.39
  231.0355 C15H4FN2+ 3 231.0353 0.87
  330.0804 C17H14ClFN3O+ 1 330.0804 0.08
  331.0834 C16[13]CH14ClFN3O+ 1 331.0843 -2.62
  332.0773 C17H14[37]ClFN3O+ 1 332.078 -1.99
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0395 92528 244
  71.0426 2508 6
  91.0545 2136 5
  121.0447 377460 999
  122.0478 46316 122
  123.0237 106280 281
  124.0269 11276 29
  129.0447 6216 16
  138.9933 8488 22
  141.0092 55932 148
  142.0126 4548 12
  143.0061 15988 42
  165.0536 3216 8
  190.076 2092 5
  198.0815 2036 5
  231.0355 2220 5
  330.0804 39904 105
  331.0834 5696 15
  332.0773 11796 31
//