MassBank Record: EQ282007

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1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ282007
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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 //