MassBank Record: EQ282007



 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ282007
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 120; 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 CH$LINK: COMPTOX DTXSID0022197
AC$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 120 (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: splash10-0006-9000000000-1f1bdd166d0704381760 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -1.43 51.0228 C4H3+ 1 51.0229 -2.87 53.0022 C3HO+ 1 53.0022 -0.21 56.0495 C3H6N+ 1 56.0495 -0.46 62.015 C5H2+ 1 62.0151 -1.15 63.0229 C5H3+ 1 63.0229 -0.58 65.0385 C5H5+ 1 65.0386 -0.87 68.0495 C4H6N+ 1 68.0495 0.21 85.0759 C4H9N2+ 1 85.076 -1.11 91.0542 C7H7+ 1 91.0542 -0.73 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 50.015 445552.9 1 51.0228 458591.3 1 53.0022 595671.4 1 56.0495 7999048.5 21 62.015 481689.1 1 63.0229 3963379 10 65.0385 112756048 305 68.0495 547258.7 1 85.0759 2326264.8 6 91.0542 368317952 999 //

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