MassBank Record: EA281813



 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281813
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000 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-c3dd0b695bc65a727bf0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.46 58.0651 C3H8N+ 1 58.0651 -0.44 70.0651 C4H8N+ 1 70.0651 0.2 77.0386 C6H5+ 1 77.0386 0.3 91.0542 C7H7+ 1 91.0542 0.15 92.062 C7H8+ 1 92.0621 -0.02 98.9995 C5H4Cl+ 1 98.9996 -0.75 104.0495 C7H6N+ 1 104.0495 0.23 105.0446 C6H5N2+ 1 105.0447 -0.9 110.9997 C6H4Cl+ 1 110.9996 0.41 112.0075 C6H5Cl+ 1 112.0074 0.72 113.0152 C6H6Cl+ 1 113.0153 -0.48 117.0573 C8H7N+ 1 117.0573 0.34 118.0652 C8H8N+ 1 118.0651 0.63 119.073 C8H9N+ 1 119.073 0.41 120.0808 C8H10N+ 1 120.0808 0.12 126.0105 C6H5ClN+ 1 126.0105 -0.03 127.0183 C6H6ClN+ 1 127.0183 -0.14 130.0651 C9H8N+ 1 130.0651 0.19 132.0808 C9H10N+ 1 132.0808 0.41 138.0105 C7H5ClN+ 1 138.0105 -0.02 139.0058 C6H4ClN2+ 1 139.0058 0.27 140.0262 C7H7ClN+ 1 140.0262 0.05 144.0808 C10H10N+ 1 144.0808 0.38 145.0886 C10H11N+ 1 145.0886 0.06 151.0185 C8H6ClN+ 1 151.0183 1.07 152.0261 C8H7ClN+ 1 152.0262 -0.35 154.0419 C8H9ClN+ 1 154.0418 0.69 160.0999 C10H12N2+ 1 160.0995 2.56 166.0418 C9H9ClN+ 1 166.0418 -0.14 167.037 C8H8ClN2+ 1 167.0371 -0.07 168.0452 C8H9ClN2+ 1 168.0449 1.62 168.0574 C9H11ClN+ 1 168.0575 -0.2 178.0421 C10H9ClN+ 1 178.0418 1.55 180.057 C10H11ClN+ 1 180.0575 -2.68 195.0685 C10H12ClN2+ 1 195.0684 0.6 197.0841 C10H14ClN2+ 1 197.084 0.34 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 56.0495 6806 5 58.0651 10651.5 8 70.0651 35699.3 26 77.0386 26104.1 19 91.0542 76555 57 92.062 41855.5 31 98.9995 8074.6 6 104.0495 101248.2 76 105.0446 3202.4 2 110.9997 19056.6 14 112.0075 28524.8 21 113.0152 4453 3 117.0573 76428.2 57 118.0652 1139156.8 860 119.073 1117672.9 844 120.0808 17898.8 13 126.0105 27681.1 20 127.0183 19536.5 14 130.0651 20560.6 15 132.0808 7269.3 5 138.0105 51288.8 38 139.0058 68328.5 51 140.0262 165018.1 124 144.0808 27126.6 20 145.0886 10458.5 7 151.0185 3888.7 2 152.0261 17756.6 13 154.0419 1321743.1 999 160.0999 6613.7 4 166.0418 53782.7 40 167.037 5298.2 4 168.0452 5692.1 4 168.0574 6702.8 5 178.0421 4572.2 3 180.057 5940.9 4 195.0685 16056.4 12 197.0841 20629.9 15 //