MassBank Record: ET130106



 OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130106
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-014i-1900000000-f410db2819882764d96e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0541 C5H7+ 1 67.0542 -1.29 70.0652 C4H8N+ 1 70.0651 0.35 79.0543 C6H7+ 1 79.0542 0.42 91.0542 C7H7+ 1 91.0542 0.04 112.0755 C6H10NO+ 1 112.0757 -1.7 117.0572 C8H7N+ 1 117.0573 -0.77 118.0652 C8H8N+ 1 118.0651 0.54 119.073 C8H9N+ 1 119.073 0.58 123.0807 C8H11O+ 2 123.0804 2.1 140.0257 C10H4O+ 2 140.0257 0.46 154.0419 C8H9ClN+ 2 154.0418 0.89 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 67.0541 1593.8 26 70.0652 10851.2 180 79.0543 2176.7 36 91.0542 11576.5 192 112.0755 2495.8 41 117.0572 1659.2 27 118.0652 60063.8 999 119.073 45178.9 751 123.0807 1454.7 24 140.0257 2702.9 44 154.0419 44283.5 736 //