ACCESSION: MSBNK-Eawag-EQ282008
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-5cddc1c4d68b93b91dc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.23
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0022 C3HO+ 1 53.0022 -0.21
  53.9975 C2NO+ 1 53.9974 0.55
  56.0495 C3H6N+ 1 56.0495 -0.46
  61.0072 C5H+ 1 61.0073 -0.43
  62.015 C5H2+ 1 62.0151 -1.15
  63.0229 C5H3+ 1 63.0229 -0.58
  64.0306 C5H4+ 1 64.0308 -2.05
  65.0385 C5H5+ 1 65.0386 -0.87
  85.0759 C4H9N2+ 1 85.076 -1.23
  89.0385 C7H5+ 1 89.0386 -1.2
  90.0463 C7H6+ 1 90.0464 -1.46
  91.0542 C7H7+ 1 91.0542 -0.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 1675629.2 9
  51.0229 1123794.4 6
  53.0022 2272395.2 12
  53.9975 663232.2 3
  56.0495 3782993 21
  61.0072 260972.2 1
  62.015 1367879.8 7
  63.0229 10404980 57
  64.0306 274991.9 1
  65.0385 172025904 957
  85.0759 1126514.5 6
  89.0385 471176.6 2
  90.0463 241953.8 1
  91.0542 179389408 999
//