MassBank Record: EA281812



 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA281812
RECORD_TITLE: 1-(3-Chlorophenyl)piperazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-0uxr-0900000000-a55042eda43832b42f68 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 58.0651 C3H8N+ 1 58.0651 -0.44 70.0652 C4H8N+ 1 70.0651 0.49 91.0542 C7H7+ 1 91.0542 0.26 92.062 C7H8+ 1 92.0621 -0.24 104.0494 C7H6N+ 1 104.0495 -0.63 110.9992 C6H4Cl+ 1 110.9996 -3.82 112.0073 C6H5Cl+ 1 112.0074 -1.15 117.0573 C8H7N+ 1 117.0573 -0.35 118.0652 C8H8N+ 1 118.0651 0.63 119.073 C8H9N+ 1 119.073 0.58 120.081 C8H10N+ 1 120.0808 2.03 126.0105 C6H5ClN+ 1 126.0105 0.21 127.0181 C6H6ClN+ 1 127.0183 -1.64 130.0652 C9H8N+ 1 130.0651 0.49 132.0808 C9H10N+ 1 132.0808 0.26 138.0105 C7H5ClN+ 1 138.0105 -0.24 139.0058 C6H4ClN2+ 1 139.0058 0.63 140.0262 C7H7ClN+ 1 140.0262 0.33 144.0808 C10H10N+ 1 144.0808 0.1 145.0886 C10H11N+ 1 145.0886 -0.14 152.0261 C8H7ClN+ 1 152.0262 -0.48 154.0419 C8H9ClN+ 1 154.0418 0.76 160.0994 C10H12N2+ 1 160.0995 -0.31 166.0418 C9H9ClN+ 1 166.0418 0.1 167.0371 C8H8ClN2+ 1 167.0371 0.29 168.0445 C8H9ClN2+ 1 168.0449 -2.48 168.0572 C9H11ClN+ 1 168.0575 -1.57 178.042 C10H9ClN+ 1 178.0418 0.94 180.0576 C10H11ClN+ 1 180.0575 0.87 195.0685 C10H12ClN2+ 1 195.0684 0.5 197.0837 C10H14ClN2+ 1 197.084 -1.38 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.0494 9245.5 3 58.0651 14890.6 5 70.0652 63295.5 24 91.0542 41869.9 16 92.062 22041.4 8 104.0494 47196.6 18 110.9992 9064.9 3 112.0073 11987.4 4 117.0573 53706.9 20 118.0652 578974.7 221 119.073 1242146.6 475 120.081 12253.9 4 126.0105 16543.4 6 127.0181 8474.6 3 130.0652 21820.6 8 132.0808 7343.6 2 138.0105 35927.4 13 139.0058 11504.8 4 140.0262 154750 59 144.0808 28157.2 10 145.0886 28797.3 11 152.0261 31243.2 11 154.0419 2611017 999 160.0994 9860 3 166.0418 63155.7 24 167.0371 11070.6 4 168.0445 6091.4 2 168.0572 13366.4 5 178.042 5825.1 2 180.0576 28848.7 11 195.0685 108439.9 41 197.0837 279108.1 106 //