ACCESSION: MSBNK-Eawag-EQ282003
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-9300000000-5e7d6e6ca83564742b2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  65.0384 C5H5+ 1 65.0386 -2.87
  68.0494 C4H6N+ 1 68.0495 -0.82
  85.076 C4H9N2+ 1 85.076 -0.53
  86.0837 C4H10N2+ 1 86.0838 -2.09
  91.0542 C7H7+ 1 91.0542 -0.73
  134.0964 C9H12N+ 1 134.0964 0.11
  175.1231 C11H15N2+ 1 175.123 0.6
  177.1385 C11H17N2+ 1 177.1386 -0.48
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0495 8244594 19
  65.0384 1025257.4 2
  68.0494 463161.3 1
  85.076 69374800 167
  86.0837 814614.8 1
  91.0542 414453312 999
  134.0964 781086.7 1
  175.1231 601688.6 1
  177.1385 192515472 464
//