ACCESSION: MSBNK-UFZ-WANA405425AF82PH
RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-9800000000-8dd9cca6d16b7b02bcb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.57
  58.065 C3H8N+ 1 58.0651 -2.27
  68.0495 C4H6N+ 1 68.0495 0.35
  70.0651 C4H8N+ 1 70.0651 -0.1
  72.0807 C4H10N+ 1 72.0808 -0.75
  84.0683 C4H8N2+ 1 84.0682 0.97
  84.0809 C5H10N+ 1 84.0808 1.3
  87.0918 C4H11N2+ 1 87.0917 1.46
  98.084 C5H10N2+ 1 98.0838 1.26
  113.1075 C6H13N2+ 1 113.1073 1.53
  130.1339 C6H16N3+ 1 130.1339 0.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0493 25695 147
  58.065 13310.1 76
  68.0495 2656.8 15
  70.0651 36975.5 212
  72.0807 2469 14
  84.0683 14736 84
  84.0809 71866.2 413
  87.0918 17339.9 99
  98.084 4264.5 24
  113.1075 173824.7 999
  130.1339 4373 25
//