MassBank Record: ET130105



 OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130105
RECORD_TITLE: OCP_239.0946_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, 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 75 (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: splash10-0uxr-1900000000-d884c8c91fe2323daa86 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 1.24 70.0651 C4H8N+ 1 70.0651 0.2 79.0541 C6H7+ 1 79.0542 -2.23 91.0542 C7H7+ 1 91.0542 -0.84 93.0699 C7H9+ 1 93.0699 -0.18 105.0698 C8H9+ 1 105.0699 -0.83 112.0758 C6H10NO+ 2 112.0757 0.89 117.0571 C8H7N+ 1 117.0573 -1.71 118.0651 C8H8N+ 1 118.0651 -0.47 119.0731 C8H9N+ 1 119.073 1.09 154.0419 C8H9ClN+ 2 154.0418 0.3 196.0533 C10H11ClNO+ 1 196.0524 4.75 197.0837 C10H14ClN2+ 1 197.084 -1.59 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 67.0543 1932.8 19 70.0651 17685.2 177 79.0541 1541.6 15 91.0542 7576.9 75 93.0699 2154.6 21 105.0698 2147 21 112.0758 14636.6 146 117.0571 2210.8 22 118.0651 32173 322 119.0731 54733.8 548 154.0419 99635.5 999 196.0533 1332.3 13 197.0837 7332.4 73 //