ACCESSION: MSBNK-Athens_Univ-AU252006
RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-QTOF; MS2; CE: Ramp 15.5-23.2 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2520

CH$NAME: 2-(Piperazin-1-yl)ethanamine
CH$NAME: 1-Piperazineethanamine
CH$NAME: 2-piperazin-1-ylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅N₃
CH$EXACT_MASS: 129.1265975
CH$SMILES: NCCN1CCNCC1
CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2
CH$LINK: CAS 140-31-8
CH$LINK: PUBCHEM CID:8795
CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8465
CH$LINK: COMPTOX DTXSID2021997

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.5-23.2 eV
AC$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 1.254 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$FOCUSED_ION: BASE_PEAK 130.1334
MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03e9-2900000000-8ce627918e005ee2e8d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0488 C3H6N+ 1 56.0495 -11.46
  58.0645 C3H8N+ 1 58.0651 -11
  70.0645 C4H8N+ 1 70.0651 -8.34
  84.0688 C4H8N2+ 1 84.0682 7.54
  84.0802 C5H10N+ 1 84.0808 -6.65
  87.0919 C4H11N2+ 1 87.0917 2.97
  113.1069 C6H13N2+ 1 113.1073 -3.99
  114.1099 C5[13]CH13N2+ 1 114.1112 -11.71
  130.133 C6H16N3+ 1 130.1339 -6.61
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0488 1416 157
  58.0645 856 95
  70.0645 688 76
  84.0688 300 33
  84.0802 968 107
  87.0919 304 33
  113.1069 8984 999
  114.1099 608 67
  130.133 4352 483
//