ACCESSION: MSBNK-Eawag-EQ282009
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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
//