ACCESSION: MSBNK-Eawag-EQ01123202
RECORD_TITLE: Diniconazole; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-2009000000-e5fe264d5af4f0b14743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.78
  70.04 C2H4N3+ 1 70.04 0.08
  158.9764 C7H5Cl2+ 1 158.9763 0.81
  252.0087 C11H8Cl2N3+ 2 252.009 -0.93
  269.0113 C11H9Cl2N3O+ 1 269.0117 -1.58
  308.0716 C15H16Cl2N3+ 1 308.0716 -0.07
  326.0823 C15H18Cl2N3O+ 1 326.0821 0.55
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.07 1194258.2 3
  70.04 94770328 245
  158.9764 2948704.8 7
  252.0087 2755364.5 7
  269.0113 2467591.8 6
  308.0716 1836785.1 4
  326.0823 384886240 999
//