MassBank Record: ET130102



 OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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$LINK: CHEMSPIDER 226679
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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, 3x150mm, 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 //