MassBank Record: EA281810



 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281810
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: 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) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2818

CH$NAME: 1-(3-Chlorophenyl)piperazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H13ClN2 CH$EXACT_MASS: 196.0767 CH$SMILES: c1c(Cl)cccc1N1CCNCC1 CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 CH$LINK: CAS 6640-24-0 CH$LINK: CHEBI 10588 CH$LINK: KEGG C11738 CH$LINK: PUBCHEM CID:1355 CH$LINK: INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1314
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 5.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0847 MS$FOCUSED_ION: PRECURSOR_M/Z 197.084 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0900000000-8119dafe7571a20d6ce8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 0.2 118.065 C8H8N+ 1 118.0651 -0.64 119.073 C8H9N+ 1 119.073 0.25 140.026 C7H7ClN+ 1 140.0262 -1.02 145.0887 C10H11N+ 1 145.0886 0.41 152.0261 C8H7ClN+ 1 152.0262 -0.48 154.0419 C8H9ClN+ 1 154.0418 0.56 168.0579 C9H11ClN+ 1 168.0575 2.9 180.0575 C10H11ClN+ 1 180.0575 0.15 195.0685 C10H12ClN2+ 1 195.0684 0.86 197.0842 C10H14ClN2+ 1 197.084 1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 70.0651 32884.2 5 118.065 29303.3 4 119.073 258875.6 44 140.026 16107 2 145.0887 14057.1 2 152.0261 32741.5 5 154.0419 1840177.2 313 168.0579 7712.5 1 180.0575 69767.9 11 195.0685 207907 35 197.0842 5870663.4 999 //