ACCESSION: MSBNK-UFZ-WANA4054213166PH
RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.471 min

MS$FOCUSED_ION: BASE_PEAK 202.1802
MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3260831.25
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$SPLASH: splash10-03di-2900000000-75a5f8aabf41745fb780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.55
  58.0651 C3H8N+ 1 58.0651 -1.29
  68.0494 C4H6N+ 1 68.0495 -0.88
  70.0652 C4H8N+ 1 70.0651 0.77
  72.0808 C4H10N+ 1 72.0808 -0.01
  84.0684 C4H8N2+ 1 84.0682 2.7
  84.081 C5H10N+ 1 84.0808 2.12
  87.0919 C4H11N2+ 1 87.0917 2.42
  98.0841 C5H10N2+ 1 98.0838 2.89
  113.1076 C6H13N2+ 1 113.1073 2.41
  130.1342 C6H16N3+ 1 130.1339 2.34
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0494 29837.9 42
  58.0651 20220.1 28
  68.0494 1791.4 2
  70.0652 30311.9 43
  72.0808 1943.6 2
  84.0684 20209 28
  84.081 92569.3 131
  87.0919 32798.1 46
  98.0841 5113.6 7
  113.1076 703303.7 999
  130.1342 76513.9 108
//