ACCESSION: MSBNK-LCSB-LU058003
RECORD_TITLE: Prochloraz; 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 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 9668
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9666
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.455 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 9749667.0625
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$SPLASH: splash10-00di-9010000000-1587862b77e4b87fbebb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.81
  56.0495 C3H6N+ 1 56.0495 0.57
  57.0573 C3H7N+ 1 57.0573 -0.28
  60.0444 C2H6NO+ 1 60.0444 -0.41
  70.0287 C3H4NO+ 2 70.0287 -0.09
  70.0651 C4H8N+ 1 70.0651 -0.1
  74.06 C3H8NO+ 2 74.06 -0.91
  85.0886 C5H11N+ 1 85.0886 0.4
  98.0601 C5H8NO+ 2 98.06 0.28
  158.9761 C7H5Cl2+ 3 158.9763 -1.25
  161.9632 C6H4Cl2O+ 3 161.9634 -1.21
  165.0715 C13H9+ 1 165.0699 9.64
  174.9711 C7H5Cl2O+ 4 174.9712 -0.3
  179.9299 C6H3Cl3+ 1 179.9295 2.14
  194.9166 C6H2Cl3O+ 2 194.9166 0.11
  196.9323 C6H4Cl3O+ 2 196.9322 0.24
  201.9819 C8H6Cl2NO+ 4 201.9821 -1.18
  206.9279 C6H2Cl3N2+ 1 206.9278 0.45
  222.9479 C8H6Cl3O+ 3 222.9479 -0.05
  237.9591 C8H7Cl3NO+ 3 237.9588 1.56
  245.0377 C8H16Cl3N2+ 5 245.0374 1.21
  265.9538 C9H7Cl3NO2+ 3 265.9537 0.61
  308.0009 C12H13Cl3NO2+ 2 308.0006 0.76
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0022 5642 31
  56.0495 21819 119
  57.0573 6709.8 36
  60.0444 5752.2 31
  70.0287 181808.4 999
  70.0651 138746.5 762
  74.06 4062.7 22
  85.0886 26223.9 144
  98.0601 6265.1 34
  158.9761 3285.8 18
  161.9632 1945 10
  165.0715 2719 14
  174.9711 6462.9 35
  179.9299 2173.5 11
  194.9166 19102.4 104
  196.9323 8120.4 44
  201.9819 8943.3 49
  206.9279 8215.8 45
  222.9479 21698.3 119
  237.9591 2034.9 11
  245.0377 2319.5 12
  265.9538 16758.9 92
  308.0009 24334.8 133
//