ACCESSION: MSBNK-Eawag-EQ01127107
RECORD_TITLE: Hexaconazole; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00di-9200000000-9d1f2f74e7aeba8f827d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.76
  57.0699 C4H9+ 1 57.0699 -0.27
  70.0399 C2H4N3+ 1 70.04 -1.15
  75.0227 C6H3+ 1 75.0229 -2.5
  89.0385 C7H5+ 1 89.0386 -0.99
  98.9993 C5H4Cl+ 1 98.9996 -3.1
  99.023 C8H3+ 1 99.0229 0.46
  115.0541 C9H7+ 1 115.0542 -1.32
  122.9994 C7H4Cl+ 1 122.9996 -1.54
  124.0073 C7H5Cl+ 1 124.0074 -1.19
  125.0151 C7H6Cl+ 1 125.0153 -1.27
  132.9608 C5H3Cl2+ 1 132.9606 1.28
  136.0075 C8H5Cl+ 1 136.0074 0.24
  139.0057 C6H4ClN2+ 2 139.0058 -0.54
  158.9762 C7H5Cl2+ 1 158.9763 -0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 971103.1 7
  57.0699 1546100.9 11
  70.0399 137129104 999
  75.0227 2975353.5 21
  89.0385 6723927 48
  98.9993 3374491 24
  99.023 1499135.9 10
  115.0541 6467786 47
  122.9994 7727986 56
  124.0073 2870161 20
  125.0151 4788845.5 34
  132.9608 939597.6 6
  136.0075 2222514.5 16
  139.0057 2333745.2 17
  158.9762 8700710 63
//