ACCESSION: MSBNK-LCSB-LU126906
RECORD_TITLE: Hexaconazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1269
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9900
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9899
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.898 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20445539
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 2.99.2

PK$SPLASH: splash10-00di-9300000000-d9eb23e973398f583dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 2 53.0022 -0.95
  55.0543 C4H7+ 1 55.0542 0.46
  57.0699 C4H9+ 1 57.0699 0.2
  64.9787 CH2ClO+ 1 64.9789 -3.04
  70.0399 C2H4N3+ 1 70.04 -0.9
  75.0229 C6H3+ 1 75.0229 -0.98
  86.9996 C4H4Cl+ 1 86.9996 0.23
  89.0385 C7H5+ 1 89.0386 -0.5
  90.0464 C7H6+ 1 90.0464 0.2
  91.0542 C7H7+ 1 91.0542 0.05
  95.0491 C6H7O+ 3 95.0491 -0.5
  98.9996 C5H4Cl+ 1 98.9996 -0.01
  102.0464 C8H6+ 1 102.0464 -0.36
  105.0335 C7H5O+ 3 105.0335 0.28
  110.9995 C6H4Cl+ 1 110.9996 -1.06
  112.0074 C6H5Cl+ 1 112.0074 0.01
  115.0542 C9H7+ 2 115.0542 -0.2
  119.0602 C7H7N2+ 1 119.0604 -1.73
  122.9996 C7H4Cl+ 1 122.9996 -0.39
  124.0074 C7H5Cl+ 2 124.0074 0.01
  125.0152 C7H6Cl+ 2 125.0153 -0.09
  129.0101 C6H6ClO+ 4 129.0102 -0.23
  132.9606 C5H3Cl2+ 1 132.9606 -0.17
  134.9996 C8H4Cl+ 1 134.9996 0.28
  136.0075 C8H5Cl+ 2 136.0074 0.18
  139.0057 C6H4ClN2+ 3 139.0058 -0.17
  146.9762 C6H5Cl2+ 2 146.9763 -0.56
  149.0152 C9H6Cl+ 2 149.0153 -0.25
  150.0231 C9H7Cl+ 2 150.0231 -0.03
  158.9763 C7H5Cl2+ 2 158.9763 -0.15
  163.0057 C8H4ClN2+ 3 163.0058 -0.47
  170.9762 C8H5Cl2+ 2 170.9763 -0.24
  174.9709 C7H5Cl2O+ 3 174.9712 -1.52
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0021 26396.3 2
  55.0543 73028.9 6
  57.0699 175194.6 15
  64.9787 16857.8 1
  70.0399 11391879 999
  75.0229 58112.6 5
  86.9996 42032 3
  89.0385 170053.5 14
  90.0464 23753.1 2
  91.0542 17321 1
  95.0491 14499.5 1
  98.9996 116311.2 10
  102.0464 17794.3 1
  105.0335 12716.6 1
  110.9995 31670.9 2
  112.0074 15971.8 1
  115.0542 351547.2 30
  119.0602 13594.6 1
  122.9996 389875.1 34
  124.0074 123763.7 10
  125.0152 553788 48
  129.0101 132943.1 11
  132.9606 52987.4 4
  134.9996 13028.1 1
  136.0075 214887 18
  139.0057 255956.1 22
  146.9762 32865.8 2
  149.0152 111384.3 9
  150.0231 161404.5 14
  158.9763 1645298.9 144
  163.0057 44739.6 3
  170.9762 40266.6 3
  174.9709 12833.6 1
//