ACCESSION: MSBNK-Eawag-EQ01123206
RECORD_TITLE: Diniconazole; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-8b5dab76b8b6cb99c19b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.11
  69.0698 C5H9+ 1 69.0699 -0.64
  70.04 C2H4N3+ 1 70.04 0.51
  122.9996 C7H4Cl+ 1 122.9996 0.02
  136.0079 C8H5Cl+ 1 136.0074 3.62
  141.07 C11H9+ 1 141.0699 0.82
  158.9763 C7H5Cl2+ 1 158.9763 0.04
  162.0236 C10H7Cl+ 1 162.0231 3.44
  189.0472 C12H10Cl+ 1 189.0466 3.28
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.07 3665242.5 13
  69.0698 2681794 9
  70.04 273577056 999
  122.9996 2350307.8 8
  136.0079 910134.8 3
  141.07 2350617 8
  158.9763 19514520 71
  162.0236 1243457.5 4
  189.0472 2239915 8
//