ACCESSION: MSBNK-Eawag_Additional_Specs-ET030206
RECORD_TITLE: CPP_329.1415_17.9; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 302

CH$NAME: CPP_329.1415_17.9
CH$NAME: N-acetyl-1[(4-chlorophenyl)phenylmethyl]piperazine
CH$NAME: 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₉H₂₁ClN₂O
CH$EXACT_MASS: 328.1342
CH$SMILES: CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
CH$LINK: PUBCHEM CID:14070361
CH$LINK: INCHIKEY SQGNETKFPNXNSE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22773779
CH$LINK: COMPTOX DTXSID20891674

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1415
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 1.99.7

PK$SPLASH: splash10-00lr-9400000000-d722fa016eae083ad014
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.11
  53.9975 C2NO+ 1 53.9974 0.37
  74.0965 C4H12N+ 1 74.0964 1.41
  77.015 C3H6Cl+ 1 77.0153 -2.78
  80.9734 CH2ClO2+ 1 80.9738 -4.12
  81.9814 CH3ClO2+ 1 81.9816 -3.15
  165.0698 C13H9+ 1 165.0699 -0.34
  166.077 C13H10+ 1 166.0777 -4.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0022 47231.1 249
  53.9975 8669.7 45
  74.0965 8654.9 45
  77.015 64725.2 342
  80.9734 188782.8 999
  81.9814 27286.1 144
  165.0698 116391.6 615
  166.077 39212.2 207
//