ACCESSION: MSBNK-Eawag-EQ01122909
RECORD_TITLE: Diclobutrazol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-902e85e31fd0958c50e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 0.17
  70.04 C2H4N3+ 1 70.04 0.41
  72.984 C3H2Cl+ 1 72.984 0.47
  75.0228 C6H3+ 1 75.0229 -1.18
  88.031 C7H4+ 1 88.0308 3.08
  89.0386 C7H5+ 1 89.0386 0.16
  96.9841 C5H2Cl+ 1 96.984 1.94
  98.9998 C5H4Cl+ 1 98.9996 1.7
  122.9996 C7H4Cl+ 1 122.9996 -0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0229 7045305.5 70
  70.04 100339040 999
  72.984 12360448 123
  75.0228 5242399 52
  88.031 1709261 17
  89.0386 20932194 208
  96.9841 3473680.8 34
  98.9998 4079934.8 40
  122.9996 3935972.2 39
//