MassBank Record: ET130104



 OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130104
RECORD_TITLE: OCP_239.0946_17.0; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0udi-0900000000-739fcafd5c2cb34d7c87 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 2.29 70.0652 C4H8N+ 1 70.0651 1.2 91.0544 C7H7+ 1 91.0542 1.68 105.0697 C8H9+ 1 105.0699 -1.3 112.0758 C6H10NO+ 2 112.0757 1.07 118.0652 C8H8N+ 1 118.0651 0.88 119.0732 C8H9N+ 1 119.073 2.35 119.0855 C9H11+ 1 119.0855 0.2 123.0804 C8H11O+ 2 123.0804 -0.17 140.0255 C10H4O+ 2 140.0257 -1.12 154.042 C8H9ClN+ 2 154.0418 1.02 195.0682 C10H12ClN2+ 1 195.0684 -0.94 196.0527 C10H11ClNO+ 1 196.0524 1.54 197.0842 C10H14ClN2+ 1 197.084 1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 67.0544 2236.6 18 70.0652 17192 139 91.0544 2635.7 21 105.0697 1390.6 11 112.0758 38597.2 313 118.0652 10539 85 119.0732 24606.9 200 119.0855 1998.6 16 123.0804 2100.4 17 140.0255 1263.7 10 154.042 122879.8 999 195.0682 5370.9 43 196.0527 16013 130 197.0842 38675 314 //