ACCESSION: MSBNK-Eawag_Additional_Specs-ET130102
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 30; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1301

CH$NAME: OCP_239.0946_17.0
CH$NAME: N-acetyl-o-Chloropiperarzine
CH$NAME: 1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₂H₁₅ClN₂O
CH$EXACT_MASS: 238.0873
CH$SMILES: CC(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C12H15ClN2O/c1-10(16)14-6-8-15(9-7-14)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
CH$LINK: PUBCHEM CID:258328
CH$LINK: INCHIKEY LBSHKCUTMCYUOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 226679
CH$LINK: COMPTOX DTXSID50891566

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 16.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0946
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$SPLASH: splash10-0002-0920000000-53f517c2b8408dff5bc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -2.08
  89.0595 C4H9O2+ 1 89.0597 -2.2
  112.0757 C6H10NO+ 2 112.0757 0.44
  123.0804 C8H11O+ 2 123.0804 -0.09
  154.0419 C8H9ClN+ 2 154.0418 0.5
  196.0525 C10H11ClNO+ 1 196.0524 0.47
  197.084 C10H14ClN2+ 1 197.084 0.19
  239.0948 C12H16ClN2O+ 1 239.0946 0.93
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.065 1626 14
  89.0595 3142.1 28
  112.0757 78987.9 713
  123.0804 4846.3 43
  154.0419 17907.3 161
  196.0525 84673.3 764
  197.084 110655.5 999
  239.0948 81464.1 735
//