MassBank Record: ET030001



 CPP_287.1310_14.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET030001
RECORD_TITLE: CPP_287.1310_14.5; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 300

CH$NAME: CPP_287.1310_14.5 CH$NAME: Norchlorcyclizine CH$NAME: 1-[(4-chlorophenyl)-phenylmethyl]piperazine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C17H19ClN2 CH$EXACT_MASS: 286.1237 CH$SMILES: ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 CH$LINK: CAS 303-26-4 CH$LINK: PUBCHEM CID:9340 CH$LINK: INCHIKEY UZKBSZSTDQSMDR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8976
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$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 14.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.1412 MS$FOCUSED_ION: PRECURSOR_M/Z 287.131 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$SPLASH: splash10-0udi-0090000000-9643cb9c75edd61895bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 85.0761 C4H9N2+ 1 85.076 0.53 166.0772 C13H10+ 1 166.0777 -2.84 201.0464 C13H10Cl+ 1 201.0466 -0.82 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 85.0761 133362.8 3 166.0772 293969.4 6 201.0464 43933536 999 //