ACCESSION: MSBNK-UFZ-WANA408313D9F1PH
RECORD_TITLE: Prochloraz BTS40348; 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$NAME: Prochloraz BTS40348
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 7.514 min

MS$FOCUSED_ION: BASE_PEAK 282.023
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27179418
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$SPLASH: splash10-000i-9010000000-9bb0d35a706427c6b47f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.24
  59.0728 C3H9N+ 1 59.073 -3.14
  72.0807 C4H10N+ 1 72.0808 -0.53
  86.0965 C5H12N+ 1 86.0964 0.46
  187.9795 C5H9Cl3N+ 2 187.9795 -0.03
  194.9169 C6H2Cl3O+ 1 194.9166 1.71
  222.9481 C8H6Cl3O+ 1 222.9479 1.23
  239.9739 C8H9Cl3NO+ 1 239.9744 -2.35
  282.0216 C11H15Cl3NO+ 1 282.0214 0.74
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0649 132078.6 219
  59.0728 25460.9 42
  72.0807 95632.7 158
  86.0965 601426.2 999
  187.9795 6906 11
  194.9169 10836.9 18
  222.9481 32024.9 53
  239.9739 6640.1 11
  282.0216 97338.7 161
//