ACCESSION: MSBNK-LCSB-LU041103
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 45; 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 411
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9722
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9721
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Penconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅Cl₂N₃
CH$EXACT_MASS: 283.0643
CH$SMILES: CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
CH$LINK: CAS 6806-56-0
CH$LINK: CHEBI 83993
CH$LINK: KEGG C18801
CH$LINK: PUBCHEM CID:91693
CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82796

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.602 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 117170605.5938
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$SPLASH: splash10-08mi-9100000000-8d4663e412431d82b750
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -9.44
  55.0542 C4H7+ 1 55.0542 0.04
  57.0699 C4H9+ 1 57.0699 0.07
  58.0651 C3H8N+ 1 58.0651 -0.06
  60.0808 C3H10N+ 1 60.0808 -0.26
  69.0698 C5H9+ 1 69.0699 -0.53
  70.0399 C2H4N3+ 1 70.04 -0.77
  71.0855 C5H11+ 1 71.0855 -0.48
  83.0856 C6H11+ 1 83.0855 0.54
  85.1011 C6H13+ 1 85.1012 -0.45
  134.0966 C9H12N+ 1 134.0964 1.48
  137.0154 C8H6Cl+ 2 137.0153 1.41
  158.9763 C7H5Cl2+ 2 158.9763 -0.04
  172.992 C8H7Cl2+ 2 172.9919 0.28
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 97962.1 5
  55.0542 67828.6 3
  57.0699 4004409.8 233
  58.0651 1013137.7 58
  60.0808 17165628 999
  69.0698 77592.6 4
  70.0399 8668116 504
  71.0855 2521637.2 146
  83.0856 21157.6 1
  85.1011 1238688.2 72
  134.0966 21560.9 1
  137.0154 74177.9 4
  158.9763 4703072 273
  172.992 730013.6 42
//