ACCESSION: MSBNK-Eawag-EQ01122906
RECORD_TITLE: Diclobutrazol; 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 11229

CH$NAME: Diclobutrazol
CH$NAME: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₉Cl₂N₃O
CH$EXACT_MASS: 327.0905
CH$SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
CH$IUPAC: InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3
CH$LINK: CAS 84709-81-9
CH$LINK: CHEBI 4506
CH$LINK: KEGG C11235
CH$LINK: PUBCHEM CID:53309
CH$LINK: INCHIKEY URDNHJIVMYZFRT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48148

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356
AC$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 10.847 min

MS$FOCUSED_ION: BASE_PEAK 328.0979
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0978
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$SPLASH: splash10-00di-9100000000-f94dff93f0d11c962e22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 1.24
  59.0492 C3H7O+ 1 59.0491 1.42
  69.0699 C5H9+ 1 69.0699 0.9
  70.04 C2H4N3+ 1 70.04 0.08
  102.0466 C8H6+ 1 102.0464 2.06
  122.9997 C7H4Cl+ 1 122.9996 0.89
  125.0153 C7H6Cl+ 1 125.0153 0.36
  137.0153 C8H6Cl+ 1 137.0153 0.6
  139.0059 C6H4ClN2+ 2 139.0058 0.78
  158.9764 C7H5Cl2+ 1 158.9763 0.62
  164.0388 C10H9Cl+ 1 164.0387 0.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 3718497.5 11
  59.0492 9533378 29
  69.0699 3831657.5 11
  70.04 325336864 999
  102.0466 2382157.2 7
  122.9997 3479448.2 10
  125.0153 2537353.8 7
  137.0153 2342075.2 7
  139.0059 1504757.6 4
  158.9764 40526008 124
  164.0388 1051605.6 3
//