ACCESSION: MSBNK-LCSB-LU058006
RECORD_TITLE: Prochloraz; 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 580
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9585
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Prochloraz
CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆Cl₃N₃O₂
CH$EXACT_MASS: 375.0308
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
CH$LINK: CAS 7789-20-0
CH$LINK: CHEBI 8434
CH$LINK: KEGG C11182
CH$LINK: PUBCHEM CID:73665
CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66316

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 18.455 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 376.0381
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8597727.625
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$SPLASH: splash10-00di-9810000000-b76ed804e90f46bbae6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.23
  56.0495 C3H6N+ 1 56.0495 0.17
  70.0287 C3H4NO+ 2 70.0287 -0.85
  70.0651 C4H8N+ 1 70.0651 -0.42
  132.9607 C5H3Cl2+ 1 132.9606 0.49
  142.945 C6HCl2+ 1 142.945 0.42
  161.9632 C6H4Cl2O+ 3 161.9634 -1.02
  166.9218 C5H2Cl3+ 1 166.9217 0.81
  178.9218 C6H2Cl3+ 1 178.9217 1.03
  179.9296 C6H3Cl3+ 1 179.9295 0.7
  206.9282 C6H2Cl3N2+ 1 206.9278 1.93
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 2863.8 102
  56.0495 14365.7 513
  70.0287 27950 999
  70.0651 21919.6 783
  132.9607 11951.9 427
  142.945 15600.4 557
  161.9632 9293.8 332
  166.9218 18726.9 669
  178.9218 6040.7 215
  179.9296 1987.8 71
  206.9282 9488.3 339
//