ACCESSION: MSBNK-UFZ-WANA372511C9CFPH
RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00di-9021000000-834552f160f7083366cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.65
  70.0288 C3H4NO+ 1 70.0287 1.23
  70.0652 C4H8N+ 1 70.0651 1.1
  85.0889 C5H11N+ 1 85.0886 3.15
  98.0606 C2H11ClN2+ 1 98.0605 0.62
  113.0838 C3H14ClN2+ 2 113.084 -1.86
  194.9172 C6H2Cl3O+ 1 194.9166 3.04
  201.9827 C5H9Cl3N2+ 2 201.9826 0.81
  222.9484 C8H6Cl3O+ 1 222.9479 2.53
  265.9544 C9H7Cl3NO2+ 2 265.9537 2.56
  280.0063 C11H13Cl3NO+ 1 280.0057 2.05
  308.0014 C12H13Cl3NO2+ 1 308.0006 2.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0494 4174.4 48
  70.0288 86007.6 999
  70.0652 53937.2 626
  85.0889 6025.5 69
  98.0606 1529.7 17
  113.0838 1918.7 22
  194.9172 6367.5 73
  201.9827 8312.8 96
  222.9484 14244.5 165
  265.9544 18246.6 211
  280.0063 7756.5 90
  308.0014 28932.2 336
//