ACCESSION: MSBNK-Eawag-EQ01127104
RECORD_TITLE: Hexaconazole; LC-ESI-QFT; MS2; CE: 60%; 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 11271

CH$NAME: Hexaconazole
CH$NAME: 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇Cl₂N₃O
CH$EXACT_MASS: 313.0749
CH$SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
CH$IUPAC: InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
CH$LINK: CAS 79983-71-4
CH$LINK: CHEBI 83711
CH$LINK: KEGG C18466
CH$LINK: PUBCHEM CID:66461
CH$LINK: INCHIKEY STMIIPIFODONDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59833

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341
AC$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 11.635 min

MS$FOCUSED_ION: BASE_PEAK 320.1519
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0821
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$SPLASH: splash10-00di-9200000000-e9afb74049de89147140
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.9
  57.0699 C4H9+ 1 57.0699 0.06
  70.0399 C2H4N3+ 1 70.04 -0.82
  85.0648 C5H9O+ 1 85.0648 0.55
  125.0151 C7H6Cl+ 1 125.0153 -0.85
  146.9764 C6H5Cl2+ 1 146.9763 0.46
  149.0152 C9H6Cl+ 1 149.0153 -0.48
  150.0227 C9H7Cl+ 1 150.0231 -2.29
  153.0104 C8H6ClO+ 2 153.0102 1.43
  158.9761 C7H5Cl2+ 1 158.9763 -1.08
  170.9763 C8H5Cl2+ 1 170.9763 0.33
  174.9711 C7H5Cl2O+ 1 174.9712 -0.64
  184.9915 C9H7Cl2+ 1 184.9919 -2.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0542 2271001.2 8
  57.0699 5631625.5 21
  70.0399 257734912 999
  85.0648 1130855.5 4
  125.0151 9196314 35
  146.9764 1943001 7
  149.0152 1730090.1 6
  150.0227 3470742.2 13
  153.0104 2478122.2 9
  158.9761 36864780 142
  170.9763 2125009 8
  174.9711 5330336 20
  184.9915 4732074.5 18
//