ACCESSION: MSBNK-Eawag-EQ01127108
RECORD_TITLE: Hexaconazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-eae77d7d28d1fcd871ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.34
  70.0399 C2H4N3+ 1 70.04 -0.82
  72.9839 C3H2Cl+ 1 72.984 -1.31
  75.0228 C6H3+ 1 75.0229 -1.48
  88.0306 C7H4+ 1 88.0308 -1.3
  89.0385 C7H5+ 1 89.0386 -0.9
  96.9839 C5H2Cl+ 1 96.984 -0.99
  98.9998 C5H4Cl+ 1 98.9996 1.99
  99.0229 C8H3+ 1 99.0229 -0.01
  115.0543 C9H7+ 1 115.0542 0.41
  122.9995 C7H4Cl+ 1 122.9996 -0.98
  124.0074 C7H5Cl+ 1 124.0074 -0.27
  125.015 C7H6Cl+ 1 125.0153 -1.7
  132.9608 C5H3Cl2+ 1 132.9606 1.28
  136.0076 C8H5Cl+ 1 136.0074 1.58
  139.006 C6H4ClN2+ 1 139.0058 1.76
  158.9764 C7H5Cl2+ 1 158.9763 0.64
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.0229 2213602.2 23
  70.0399 95198528 999
  72.9839 3899341.2 40
  75.0228 5850455 61
  88.0306 1376525.9 14
  89.0385 11965630 125
  96.9839 901095.6 9
  98.9998 4011812 42
  99.0229 2296367 24
  115.0543 6643776 69
  122.9995 5552112 58
  124.0074 2093407.5 21
  125.015 823608 8
  132.9608 1480295.9 15
  136.0076 959987.1 10
  139.006 925038.8 9
  158.9764 2490717.5 26
//