MassBank Record: EQ347003



 ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ347003
RECORD_TITLE: ortho-Chlorophenylpiperazine; LC-ESI-QFT; MS2; CE: 45; 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 3470

CH$NAME: ortho-Chlorophenylpiperazine CH$NAME: 1-(2-Chlorophenyl)piperazine CH$NAME: 1-(2-chlorophenyl)piperazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H13ClN2 CH$EXACT_MASS: 196.07673 CH$SMILES: c1ccc(c(c1)N2CCNCC2)Cl CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 CH$LINK: CAS 39512-50-0 CH$LINK: PUBCHEM 415628 CH$LINK: INCHIKEY PWZDJIUQHUGFRJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 367977
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0839 MS$FOCUSED_ION: PRECURSOR_M/Z 197.084 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$SPLASH: splash10-0f6t-0900000000-9da919f600e9e34175fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.88 58.0651 C3H8N+ 1 58.0651 -0.79 70.0651 C4H8N+ 1 70.0651 -0.65 71.0729 C4H9N+ 1 71.073 -0.57 77.0384 C6H5+ 1 77.0386 -1.77 91.054 C7H7+ 1 91.0542 -2.82 117.0573 C8H7N+ 1 117.0573 -0.01 118.0651 C8H8N+ 1 118.0651 -0.47 119.073 C8H9N+ 1 119.073 -0.01 120.0807 C8H10N+ 1 120.0808 -1.05 126.0104 C6H5ClN+ 1 126.0105 -0.74 127.0182 C6H6ClN+ 1 127.0183 -1.01 138.0103 C7H5ClN+ 1 138.0105 -1.76 140.026 C7H7ClN+ 1 140.0262 -1.02 152.0263 C8H7ClN+ 1 152.0262 0.83 154.0417 C8H9ClN+ 1 154.0418 -0.61 161.1071 C10H13N2+ 1 161.1073 -1.58 162.1151 C10H14N2+ 1 162.1151 -0.55 166.0419 C9H9ClN+ 1 166.0418 0.82 167.0368 C8H8ClN2+ 1 167.0371 -1.69 168.0448 C8H9ClN2+ 1 168.0449 -0.28 168.0572 C9H11ClN+ 1 168.0575 -1.27 180.0578 C10H11ClN+ 1 180.0575 2.15 195.0684 C10H12ClN2+ 1 195.0684 0.14 197.0839 C10H14ClN2+ 1 197.084 -0.47 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 56.0494 2887839.5 3 58.0651 3630092.5 4 70.0651 42401664 51 71.0729 1340954.8 1 77.0384 1283528.2 1 91.054 1511080.9 1 117.0573 2117628.2 2 118.0651 27116096 32 119.073 102301880 124 120.0807 4907678 5 126.0104 917716.6 1 127.0182 1073076.8 1 138.0103 1754077.6 2 140.026 9563263 11 152.0263 6039343 7 154.0417 767539072 931 161.1071 3465599.8 4 162.1151 9362207 11 166.0419 2435400 2 167.0368 859060.6 1 168.0448 910251.7 1 168.0572 919805.3 1 180.0578 1884732.5 2 195.0684 41574968 50 197.0839 823371904 999 //