ACCESSION: MSBNK-Eawag-EQ01123209
RECORD_TITLE: Diniconazole; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-b06758f3659078d7d523
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.3
  72.9842 C3H2Cl+ 1 72.984 3.29
  74.0152 C6H2+ 1 74.0151 1.55
  75.0231 C6H3+ 1 75.0229 2.48
  89.0385 C7H5+ 1 89.0386 -0.52
  98.9999 C5H4Cl+ 1 98.9996 2.54
  102.0468 C8H6+ 1 102.0464 3.56
  115.0545 C9H7+ 1 115.0542 2.34
  128.0618 C10H8+ 1 128.0621 -1.8
  152.0622 C12H8+ 1 152.0621 0.77
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.04 78500008 999
  72.9842 2585800.8 32
  74.0152 3763387.2 47
  75.0231 3434133 43
  89.0385 7150016.5 90
  98.9999 1247477.4 15
  102.0468 1615059.5 20
  115.0545 3054633 38
  128.0618 1811659.8 23
  152.0622 1279805.9 16
//