MassBank Record: EA281807



 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281807
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-0gb9-0900000000-ffa868d7cd2f5dd55b0a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.46 58.0652 C3H8N+ 1 58.0651 1.45 70.0651 C4H8N+ 1 70.0651 -0.65 77.0386 C6H5+ 1 77.0386 -0.22 91.0542 C7H7+ 1 91.0542 -0.62 92.0621 C7H8+ 1 92.0621 0.2 98.9997 C5H4Cl+ 1 98.9996 0.87 104.0494 C7H6N+ 1 104.0495 -0.34 105.0445 C6H5N2+ 1 105.0447 -2.14 110.9996 C6H4Cl+ 1 110.9996 0.23 112.0074 C6H5Cl+ 1 112.0074 -0.35 113.0156 C6H6Cl+ 1 113.0153 2.71 117.0574 C8H7N+ 1 117.0573 0.85 118.0652 C8H8N+ 1 118.0651 0.21 119.0729 C8H9N+ 1 119.073 -0.09 120.0807 C8H10N+ 1 120.0808 -0.71 126.0105 C6H5ClN+ 1 126.0105 0.37 127.0183 C6H6ClN+ 1 127.0183 -0.54 130.0651 C9H8N+ 1 130.0651 0.19 132.0813 C9H10N+ 1 132.0808 3.89 138.0105 C7H5ClN+ 1 138.0105 0.27 139.0057 C6H4ClN2+ 1 139.0058 -0.59 140.0261 C7H7ClN+ 1 140.0262 -0.45 144.0805 C10H10N+ 1 144.0808 -2.19 145.0886 C10H11N+ 1 145.0886 0.06 152.026 C8H7ClN+ 1 152.0262 -0.88 154.0417 C8H9ClN+ 1 154.0418 -0.41 160.0994 C10H12N2+ 1 160.0995 -0.5 166.0416 C9H9ClN+ 1 166.0418 -1.53 180.0581 C10H11ClN+ 1 180.0575 3.65 195.0686 C10H12ClN2+ 1 195.0684 1.42 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 56.0495 16962.5 8 58.0652 19004.1 9 70.0651 62094 31 77.0386 40851.2 20 91.0542 139815.7 71 92.0621 67967.6 34 98.9997 16325.3 8 104.0494 148279.4 75 105.0445 12260.1 6 110.9996 37036.6 18 112.0074 54440.4 27 113.0156 13193.9 6 117.0574 97768.4 49 118.0652 1789620.5 910 119.0729 1735517.6 883 120.0807 17239.6 8 126.0105 42081.6 21 127.0183 36542.3 18 130.0651 39857.5 20 132.0813 14626.3 7 138.0105 85711.8 43 139.0057 90138.5 45 140.0261 276773.3 140 144.0805 41968.5 21 145.0886 25498.7 12 152.026 39776.4 20 154.0417 1963013.8 999 160.0994 13424.5 6 166.0416 76951 39 180.0581 9640.7 4 195.0686 27977.8 14 //