ACCESSION: MSBNK-Athens_Univ-AU169406
RECORD_TITLE: 1-Benzylpiperazine; LC-ESI-QTOF; MS2; CE: RAMP 17.2-25.8 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1694

CH$NAME: 1-Benzylpiperazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆N₂
CH$EXACT_MASS: 176.1313485
CH$SMILES: c1ccc(cc1)CN2CCNCC2
CH$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$LINK: CAS 2759-17-3
CH$LINK: CHEBI 83537
CH$LINK: PUBCHEM CID:75994
CH$LINK: INCHIKEY IQXXEPZFOOTTBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68493
CH$LINK: COMPTOX DTXSID0022197

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 17.2-25.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.297 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 177.1391
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-9200000000-14b52c8009841e5df089
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0488 C3H6N+ 1 56.0495 -12.03
  65.0381 C5H5+ 1 65.0386 -8
  85.0755 C4H9N2+ 1 85.076 -6.72
  86.0792 C3[13]CH9N2+ 1 86.0799 -8.31
  91.0547 C7H7+ 1 91.0542 5.37
  92.0577 C6[13]CH7+ 1 92.0581 -4.43
  177.139 C11H17N2+ 1 177.1386 2
  178.143 C10[13]CH17N2+ 1 178.1425 2.69
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0488 31096 34
  65.0381 8368 9
  85.0755 162024 178
  86.0792 6336 6
  91.0547 908500 999
  92.0577 73216 80
  177.139 232020 255
  178.143 35544 39
//