ACCESSION: MSBNK-UFZ-WANA4083237762PH
RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4r-9600000000-e75a568d7d4170ead9b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.91
  59.0728 C3H9N+ 1 59.073 -1.94
  72.0807 C4H10N+ 1 72.0808 -0.43
  86.0964 C5H12N+ 1 86.0964 -0.5
  132.9607 C5H3Cl2+ 1 132.9606 0.71
  158.976 C7H5Cl2+ 1 158.9763 -1.85
  161.9636 C6H4Cl2O+ 2 161.9634 1.45
  166.9216 C5H2Cl3+ 1 166.9217 -0.24
  169.0055 C5H9Cl2NO+ 1 169.0056 -0.55
  194.917 C6H2Cl3O+ 1 194.9166 2.35
  196.9322 C6H4Cl3O+ 1 196.9322 -0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0649 72827 999
  59.0728 8012.5 109
  72.0807 27241.8 373
  86.0964 63574.6 872
  132.9607 9740.6 133
  158.976 15425.1 211
  161.9636 25351.5 347
  166.9216 41625.3 570
  169.0055 6181.4 84
  194.917 15746 215
  196.9322 7823.9 107
//