MassBank Record: AU252001



 2-(Piperazin-1-yl)ethanamine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU252001
RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 1.261 min AC$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 130.1327 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$SPLASH: splash10-001i-0900000000-d56b2143a660b9e5332c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 113.1059 C6H13N2+ 1 113.1073 -12.83 130.1328 C6H16N3+ 1 130.1339 -8.41 131.1363 C5[13]CH16N3+ 1 131.1378 -11.23 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.1059 2796 175 130.1328 15948 999 131.1363 964 60 //