MassBank Record: EQ338302



 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ338302
RECORD_TITLE: 1-[(4-Chlorophenyl)phenylmethyl]piperazine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3383

CH$NAME: 1-[(4-Chlorophenyl)phenylmethyl]piperazine CH$NAME: Norchlorcyclizine CH$NAME: 1-(4-Chlorobenzhydryl) piperazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19ClN2 CH$EXACT_MASS: 286.12368 CH$SMILES: C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$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 9340 CH$LINK: INCHIKEY UZKBSZSTDQSMDR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8976
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.1308 MS$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 1.9.6
PK$SPLASH: splash10-0udi-0090000000-e1fb3a8ae3ad36f24436 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 85.076 C4H9N2+ 1 85.076 -0.17 165.0697 C13H9+ 1 165.0699 -1.01 166.0778 C13H10+ 1 166.0777 0.71 193.0765 C13H9N2+ 1 193.076 2.72 201.0465 C13H10Cl+ 1 201.0466 -0.02 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 85.076 762495.8 2 165.0697 2846604.8 8 166.0778 4469924.5 12 193.0765 504625.3 1 201.0465 344626784 999 //