MassBank Record: EA281805



 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281805
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-0udj-0900000000-0307be5cc27e8b5e3d6e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.065 C3H8N+ 1 58.0651 -1.48 70.0653 C4H8N+ 1 70.0651 1.77 117.0569 C8H7N+ 1 117.0573 -3.42 118.0651 C8H8N+ 1 118.0651 0.04 119.073 C8H9N+ 1 119.073 0.58 130.0646 C9H8N+ 1 130.0651 -3.89 138.0107 C7H5ClN+ 1 138.0105 1.28 140.0261 C7H7ClN+ 1 140.0262 -0.31 144.0812 C10H10N+ 1 144.0808 2.67 145.0885 C10H11N+ 1 145.0886 -0.42 152.0261 C8H7ClN+ 1 152.0262 -0.28 154.0419 C8H9ClN+ 1 154.0418 0.37 166.0421 C9H9ClN+ 1 166.0418 1.85 167.0364 C8H8ClN2+ 1 167.0371 -4.03 168.0451 C8H9ClN2+ 1 168.0449 1.27 168.058 C9H11ClN+ 1 168.0575 3.01 180.0575 C10H11ClN+ 1 180.0575 0.04 195.0685 C10H12ClN2+ 1 195.0684 0.55 197.0843 C10H14ClN2+ 1 197.084 1.41 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.065 12853.6 2 70.0653 82041 18 117.0569 23313.2 5 118.0651 217839.1 49 119.073 1091321.3 249 130.0646 9953.9 2 138.0107 28250.9 6 140.0261 104296.8 23 144.0812 19547.1 4 145.0885 63962.7 14 152.0261 60460.4 13 154.0419 4369884.5 999 166.0421 45901.7 10 167.0364 11536.4 2 168.0451 18276.5 4 168.058 23352.4 5 180.0575 113417.9 25 195.0685 371381 84 197.0843 2755836.9 630 //