ACCESSION: MSBNK-Eawag_Additional_Specs-ET200105
RECORD_TITLE: PRZ_M282; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2001

CH$NAME: PRZ_M282
CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₁H₁₄Cl₃NO
CH$EXACT_MASS: 281.0141
CH$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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 199.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9

PK$SPLASH: splash10-0a4i-9600000000-322e033b6123e9e7c146
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.42
  58.0651 C3H8N+ 1 58.0651 -0.12
  72.0808 C4H10N+ 1 72.0808 -0.25
  82.9451 CHCl2+ 1 82.945 1.35
  86.0964 C5H12N+ 1 86.0964 -0.63
  125.0149 C7H6Cl+ 1 125.0153 -3.01
  132.9606 C5H3Cl2+ 1 132.9606 -0.54
  158.9763 C7H5Cl2+ 1 158.9763 0.38
  160.9556 C6H3Cl2O+ 2 160.9555 0.27
  161.9632 C6H4Cl2O+ 2 161.9634 -0.76
  166.9216 C5H2Cl3+ 1 166.9217 -0.52
  179.9295 C6H3Cl3+ 1 179.9295 0.08
  194.9166 C6H2Cl3O+ 1 194.9166 0.38
  196.9319 C6H4Cl3O+ 1 196.9322 -1.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 47072.9 23
  58.0651 1966498 999
  72.0808 457104.2 232
  82.9451 58033.1 29
  86.0964 888939.6 451
  125.0149 83207.6 42
  132.9606 375968.2 190
  158.9763 264605.4 134
  160.9556 102275.1 51
  161.9632 629529.4 319
  166.9216 659292.2 334
  179.9295 80056.8 40
  194.9166 226003.1 114
  196.9319 82147.6 41
//