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MassBank Record: MSBNK-Eawag-EA282005

1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA282005
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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: 176.1313
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$FOCUSED_ION: BASE_PEAK 177.139
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1386
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$SPLASH: splash10-0006-9100000000-0e5bd7eee1c8cfbee35b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  65.0385 C5H5+ 1 65.0386 -1.18
  85.076 C4H9N2+ 1 85.076 0.3
  91.0543 C7H7+ 1 91.0542 0.81
  177.1387 C11H17N2+ 1 177.1386 0.65
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0495 32885.5 7
  65.0385 22463.2 4
  85.076 467874.6 104
  91.0543 4490677.7 999
  177.1387 1112207.6 247
//

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