ACCESSION: MSBNK-LCSB-LU058004
RECORD_TITLE: Prochloraz; LC-ESI-QFT; MS2; CE: 60; 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 9637
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9635
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11638731.375
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$SPLASH: splash10-00di-9210000000-16ce420c8925a3b8b797
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.95
  56.0495 C3H6N+ 1 56.0495 0.51
  57.0574 C3H7N+ 1 57.0573 1.26
  70.0287 C3H4NO+ 2 70.0287 0.13
  70.0651 C4H8N+ 1 70.0651 0.23
  74.0601 C3H8NO+ 2 74.06 1.46
  85.0883 C5H11N+ 1 85.0886 -3.1
  98.0601 C5H8NO+ 2 98.06 0.52
  123.024 C10H3+ 1 123.0229 9.04
  158.9763 C7H5Cl2+ 3 158.9763 0.19
  160.9555 C6H3Cl2O+ 3 160.9555 -0.38
  161.9634 C6H4Cl2O+ 3 161.9634 0.3
  166.9219 C5H2Cl3+ 1 166.9217 1.55
  194.9168 C6H2Cl3O+ 2 194.9166 0.97
  196.9323 C6H4Cl3O+ 2 196.9322 0.16
  206.928 C6H2Cl3N2+ 1 206.9278 0.89
  222.9484 C8H6Cl3O+ 3 222.9479 2.28
  265.9535 C9H7Cl3NO2+ 3 265.9537 -0.77
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0022 5051.2 49
  56.0495 26689.9 262
  57.0574 4396.6 43
  70.0287 101515.7 999
  70.0651 68386.5 672
  74.0601 2959.4 29
  85.0883 2218.7 21
  98.0601 3026.9 29
  123.024 4189.6 41
  158.9763 5544.5 54
  160.9555 2279.5 22
  161.9634 7900.3 77
  166.9219 5691.9 56
  194.9168 15411.1 151
  196.9323 8324.5 81
  206.928 24332.1 239
  222.9484 4937.2 48
  265.9535 2954.5 29
//