MassBank Record: EQ282008



 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ282008
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2820

CH$NAME: 1-Benzylpiperazine CH$NAME: N-Benzylpiperazine CH$NAME: 1-(phenylmethyl)piperazine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H16N2 CH$EXACT_MASS: 176.13135 CH$SMILES: C1CN(CCN1)Cc1ccccc1 CH$IUPAC: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 CH$LINK: CAS 2759-28-6 CH$LINK: PUBCHEM CID:75994 CH$LINK: INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 68493
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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 1.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 177.1381 MS$FOCUSED_ION: PRECURSOR_M/Z 177.1386 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$SPLASH: splash10-00kf-9000000000-5cddc1c4d68b93b91dc7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.23 51.0229 C4H3+ 1 51.0229 -0.72 53.0022 C3HO+ 1 53.0022 -0.21 53.9975 C2NO+ 1 53.9974 0.55 56.0495 C3H6N+ 1 56.0495 -0.46 61.0072 C5H+ 1 61.0073 -0.43 62.015 C5H2+ 1 62.0151 -1.15 63.0229 C5H3+ 1 63.0229 -0.58 64.0306 C5H4+ 1 64.0308 -2.05 65.0385 C5H5+ 1 65.0386 -0.87 85.0759 C4H9N2+ 1 85.076 -1.23 89.0385 C7H5+ 1 89.0386 -1.2 90.0463 C7H6+ 1 90.0464 -1.46 91.0542 C7H7+ 1 91.0542 -0.62 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 50.0151 1675629.2 9 51.0229 1123794.4 6 53.0022 2272395.2 12 53.9975 663232.2 3 56.0495 3782993 21 61.0072 260972.2 1 62.015 1367879.8 7 63.0229 10404980 57 64.0306 274991.9 1 65.0385 172025904 957 85.0759 1126514.5 6 89.0385 471176.6 2 90.0463 241953.8 1 91.0542 179389408 999 //