ACCESSION: MSBNK-LCSB-LU126902
RECORD_TITLE: Hexaconazole; LC-ESI-QFT; MS2; CE: 30; 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 9988
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9986
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19684223.75
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$SPLASH: splash10-00di-9001000000-a2c17d6ff38bf131183d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.5
  57.0699 C4H9+ 1 57.0699 0.2
  59.0491 C3H7O+ 2 59.0491 -0.14
  70.0399 C2H4N3+ 1 70.04 -0.57
  81.0702 C6H9+ 1 81.0699 3.61
  85.0648 C5H9O+ 2 85.0648 0.67
  105.0335 C7H5O+ 3 105.0335 -0.01
  125.0153 C7H6Cl+ 2 125.0153 0.28
  153.0101 C8H6ClO+ 4 153.0102 -0.23
  158.9763 C7H5Cl2+ 2 158.9763 0.33
  162.0662 C8H8N3O+ 3 162.0662 0.12
  172.9919 C8H7Cl2+ 2 172.9919 -0.21
  174.9712 C7H5Cl2O+ 3 174.9712 0.22
  184.992 C9H7Cl2+ 2 184.9919 0.25
  188.9869 C8H7Cl2O+ 3 188.9868 0.12
  245.0495 C12H15Cl2O+ 3 245.0494 0.23
  314.0823 C14H18Cl2N3O+ 1 314.0821 0.58
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0543 41620.1 2
  57.0699 40103 2
  59.0491 18976.4 1
  70.0399 14490388 999
  81.0702 18876.6 1
  85.0648 65042.9 4
  105.0335 60709.1 4
  125.0153 77078.2 5
  153.0101 24264.4 1
  158.9763 737712.8 50
  162.0662 39115.8 2
  172.9919 34398.9 2
  174.9712 139364 9
  184.992 302024.8 20
  188.9869 202900.5 13
  245.0495 173124.8 11
  314.0823 1689910.9 116
//