MassBank Record: EQ282009



 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ282009
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-014i-9000000000-847ec7492796f828ef86 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.03 51.0229 C4H3+ 1 51.0229 0.07 53.0022 C3HO+ 1 53.0022 -0.02 53.9974 C2NO+ 1 53.9974 -0.37 56.0494 C3H6N+ 1 56.0495 -0.64 61.0073 C5H+ 1 61.0073 0.06 62.0151 C5H2+ 1 62.0151 -0.51 63.0229 C5H3+ 1 63.0229 -0.42 65.0385 C5H5+ 1 65.0386 -0.87 78.0086 C3N3+ 1 78.0087 -0.94 85.076 C4H9N2+ 1 85.076 -0.88 89.0386 C7H5+ 1 89.0386 -0.3 91.0542 C7H7+ 1 91.0542 -0.51 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 50.0151 3367430.5 21 51.0229 4420441 28 53.0022 4633166.5 29 53.9974 1379333.1 8 56.0494 1749601.8 11 61.0073 660129.8 4 62.0151 3759337 24 63.0229 16733342 107 65.0385 155754128 999 67.9892 1654844.625 10 78.0086 323209.6 2 85.076 688183.4 4 89.0386 1046551.3 6 91.0542 64251084 412 //