ACCESSION: MSBNK-Eawag_Additional_Specs-ET200104
RECORD_TITLE: PRZ_M282; LC-ESI-QFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal)
AC$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$SPLASH: splash10-052r-9100000000-4d9954a5b1130226247d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.31
  59.0729 C3H9N+ 1 59.073 -0.74
  72.0807 C4H10N+ 1 72.0808 -1.1
  86.0964 C5H12N+ 1 86.0964 -0.54
  158.9761 C7H5Cl2+ 1 158.9763 -0.96
  161.9633 C6H4Cl2O+ 2 161.9634 -0.48
  179.9295 C6H3Cl3+ 1 179.9295 0
  186.9709 C8H5Cl2O+ 2 186.9712 -1.4
  187.9789 C8H6Cl2O+ 2 187.979 -0.58
  189.9818 C7H6Cl2NO+ 1 189.9821 -1.75
  194.9166 C6H2Cl3O+ 1 194.9166 0.38
  196.932 C6H4Cl3O+ 1 196.9322 -1.23
  222.9476 C8H6Cl3O+ 1 222.9479 -1.28
  282.0213 C11H15Cl3NO+ 1 282.0214 -0.35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0651 3468758.2 633
  59.0729 77939.2 14
  72.0807 1773378.1 324
  86.0964 5465786.5 999
  158.9761 245937.5 44
  161.9633 89022.8 16
  179.9295 86379.8 15
  186.9709 58864.1 10
  187.9789 302832.4 55
  189.9818 67273.6 12
  194.9166 534018.4 97
  196.932 326428.4 59
  222.9476 483984.8 88
  282.0213 561980.3 102
//