ACCESSION: MSBNK-Eawag_Additional_Specs-ET030105
RECORD_TITLE: CPP_387.1471_17.0; LC-ESI-QFT; MS2; CE: 75; 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 301

CH$NAME: CPP_387.1471_17.0
CH$NAME: N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₂₁H₂₃ClN₂O₃
CH$EXACT_MASS: 386.1397
CH$SMILES: OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
CH$LINK: INCHIKEY PZFKWKDGOCAIDK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60891673
CH$LINK: PUBCHEM CID:133052750

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 16.6 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 387.147
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$SPLASH: splash10-014i-0900000000-c8f80178c9ff4daaa7f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0807 C3H10N+ 1 60.0808 -0.59
  79.0542 C6H7+ 1 79.0542 -0.84
  91.0539 C7H7+ 1 91.0542 -3.26
  105.0699 C8H9+ 1 105.0699 0.6
  165.0699 C13H9+ 1 165.0699 0.38
  166.0778 C13H10+ 1 166.0777 0.47
  201.0473 C13H10Cl+ 1 201.0466 3.76
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  60.0807 1148.8 22
  79.0542 1446.3 28
  91.0539 3996.1 77
  105.0699 4614.3 89
  165.0699 36929.5 716
  166.0778 51512.1 999
  201.0473 1067.9 20
//