ACCESSION: MSBNK-UFZ-WANA372513D9F1PH
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Prochloraz BTS44596
CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide
CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅Cl₃N₂O₃
CH$EXACT_MASS: 352.01482538
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O
CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
CH$LINK: PUBCHEM CID:57472173
CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23255241
CH$LINK: COMPTOX DTXSID50891607

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.350 min

MS$FOCUSED_ION: BASE_PEAK 353.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3560556.75
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 3.11.2

PK$SPLASH: splash10-00di-9000000000-3936e0a91da603d3741d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.3
  70.029 C3H4NO+ 2 70.0287 3.19
  70.0653 C4H8N+ 1 70.0651 2.96
  85.089 C5H11N+ 1 85.0886 4.94
  98.0605 C2H11ClN2+ 2 98.0605 -0.39
  113.084 C3H14ClN2+ 2 113.084 -0.44
  194.9174 C6H2Cl3O+ 1 194.9166 4.3
  196.9327 C6H4Cl3O+ 1 196.9322 2.41
  201.9826 C5H9Cl3N2+ 3 201.9826 0.05
  265.9543 C9H7Cl3NO2+ 2 265.9537 2.33
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0495 3356.7 52
  70.029 63803.5 999
  70.0653 48113.9 753
  85.089 5302.3 83
  98.0605 1975.4 30
  113.084 1749 27
  194.9174 8494.6 133
  196.9327 2965.1 46
  201.9826 3045.2 47
  265.9543 1598.4 25
//