ACCESSION: MSBNK-UFZ-WANA3725155BE0PH
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-8dad1dfa91724ca4c002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.03
  70.0289 C3H4NO+ 2 70.0287 2.97
  70.0653 C4H8N+ 1 70.0651 2.74
  85.0887 C5H11N+ 1 85.0886 0.9
  98.0607 C2H11ClN2+ 1 98.0605 1.79
  194.9173 C6H2Cl3O+ 1 194.9166 3.59
  196.9331 C6H4Cl3O+ 1 196.9322 4.43
  201.9832 C5H9Cl3N2+ 1 201.9826 3
  222.949 C8H6Cl3O+ 1 222.9479 4.99
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0495 3424.2 72
  70.0289 47054.6 999
  70.0653 29565.8 627
  85.0887 1566.9 33
  98.0607 1757.3 37
  194.9173 8313.7 176
  196.9331 4094.3 86
  201.9832 1221.3 25
  222.949 3803.4 80
//