ACCESSION: MSBNK-UFZ-WANA405411C9CFPH
RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-(Piperazin-1-yl)ethanamine
CH$NAME: N-(2-Aminoethyl)piperazine
CH$NAME: 2-piperazin-1-ylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅N₃
CH$EXACT_MASS: 129.12659748
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.460 min

MS$FOCUSED_ION: BASE_PEAK 202.1801
MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3579541.75
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 3.11.2

PK$SPLASH: splash10-01q9-0900000000-5d2a6f73d04b60d4dcc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.19
  84.0809 C5H10N+ 1 84.0808 1.54
  87.0918 C4H11N2+ 1 87.0917 1.27
  113.1075 C6H13N2+ 1 113.1073 1.45
  130.134 C6H16N3+ 1 130.1339 1.04
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0494 1186.5 1
  84.0809 5166.8 8
  87.0918 11270.5 18
  113.1075 525121.9 846
  130.134 619629.2 999
//