ACCESSION: MSBNK-UFZ-WANA4083213166PH
RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Prochloraz BTS40348
CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine
CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄Cl₃NO
CH$EXACT_MASS: 281.014097108
CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
CH$LINK: CAS 67747-01-7
CH$LINK: PUBCHEM CID:3842173
CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3067696
CH$LINK: COMPTOX DTXSID90891606

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$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 7.497 min

MS$FOCUSED_ION: BASE_PEAK 282.0228
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33145954
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$SPLASH: splash10-052r-9300000000-d887a3018faa95b76013
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.91
  59.0727 C3H9N+ 1 59.073 -3.88
  72.0806 C4H10N+ 1 72.0808 -2.02
  86.0964 C5H12N+ 1 86.0964 -0.33
  132.9605 C5H3Cl2+ 1 132.9606 -1.24
  158.9764 C7H5Cl2+ 1 158.9763 1.03
  161.9634 C6H4Cl2O+ 2 161.9634 0.03
  166.9218 C5H2Cl3+ 1 166.9217 1.04
  187.9785 C8H6Cl2O+ 1 187.979 -2.82
  194.9165 C6H2Cl3O+ 1 194.9166 -0.15
  196.932 C6H4Cl3O+ 1 196.9322 -0.91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0649 116437.2 708
  59.0727 17685 107
  72.0806 42500.9 258
  86.0964 164151.7 999
  132.9605 9642.1 58
  158.9764 20241.8 123
  161.9634 19966.7 121
  166.9218 20431.1 124
  187.9785 9546.1 58
  194.9165 27804.4 169
  196.932 18517.8 112
//