MassBank Record: ET130103



 OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130103
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0002-0900000000-da316565d52dc9d3736e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.65 93.0702 C7H9+ 1 93.0699 3.04 112.0758 C6H10NO+ 2 112.0757 0.89 118.0648 C8H8N+ 1 118.0651 -2.67 119.073 C8H9N+ 1 119.073 0.25 119.0854 C9H11+ 1 119.0855 -1.15 123.0804 C8H11O+ 2 123.0804 -0.5 154.0419 C8H9ClN+ 2 154.0418 0.5 195.068 C10H12ClN2+ 1 195.0684 -1.55 196.0525 C10H11ClNO+ 1 196.0524 0.52 197.0842 C10H14ClN2+ 1 197.084 0.9 239.0953 C12H16ClN2O+ 1 239.0946 3.19 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 70.0651 7888 67 93.0702 1301.7 11 112.0758 74160.3 630 118.0648 1518 12 119.073 6107.2 51 119.0854 1616.3 13 123.0804 2623.7 22 154.0419 69669.3 591 195.068 1604.4 13 196.0525 53297.9 452 197.0842 117588.3 999 239.0953 2741.2 23 //