ACCESSION: MSBNK-Eawag-EQ01123204
RECORD_TITLE: Diniconazole; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11232

CH$NAME: Diniconazole
CH$NAME: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇Cl₂N₃O
CH$EXACT_MASS: 325.0749
CH$SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
CH$IUPAC: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3
CH$LINK: CAS 83657-24-3
CH$LINK: PUBCHEM CID:91738
CH$LINK: INCHIKEY FBOUIAKEJMZPQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82836

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354
AC$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 12.153 min

MS$FOCUSED_ION: BASE_PEAK 326.0822
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-9000000000-b87f7cc035695c9a0248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.38
  69.0699 C5H9+ 1 69.0699 0.9
  70.04 C2H4N3+ 1 70.04 0.08
  87.0805 C5H11O+ 1 87.0804 0.13
  158.9764 C7H5Cl2+ 1 158.9763 0.71
  169.1016 C13H13+ 1 169.1012 2.32
  170.9767 C8H5Cl2+ 1 170.9763 2.49
  172.9554 C7H3Cl2O+ 1 172.9555 -0.62
  172.9924 C8H7Cl2+ 1 172.9919 2.59
  176.039 C11H9Cl+ 1 176.0387 1.45
  204.07 C13H13Cl+ 1 204.07 -0.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.07 5555807.5 19
  69.0699 2622572.8 8
  70.04 291525408 999
  87.0805 2500897.8 8
  158.9764 19516686 66
  169.1016 1410294.1 4
  170.9767 1932325.2 6
  172.9554 5037753.5 17
  172.9924 1314568 4
  176.039 1764896.2 6
  204.07 2406534 8
//