ACCESSION: MSBNK-Eawag-EQ00429406
RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4294
CH$NAME: 1,4-Diazabicyclo[2.2.2]octane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12N2
CH$EXACT_MASS: 112.1000484
CH$SMILES: C1CN2CCN1CC2
CH$IUPAC: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
CH$LINK: CAS 280-57-9
CH$LINK: CHEBI 151129
CH$LINK: PUBCHEM CID:9237
CH$LINK: INCHIKEY IMNIMPAHZVJRPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8882
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 40-136
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min
MS$FOCUSED_ION: BASE_PEAK 113.107
MS$FOCUSED_ION: PRECURSOR_M/Z 113.1073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03di-1900000000-5d2d10d5a58356484167
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.42
  58.0651 C3H8N+ 1 58.0651 -1.27
  70.065 C4H8N+ 1 70.0651 -1.41
  84.0682 C4H8N2+ 1 84.0682 0.41
  84.0806 C5H10N+ 1 84.0808 -1.52
  113.1071 C6H13N2+ 1 113.1073 -1.87
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.0494 8309270 60
  58.0651 3269030.2 23
  70.065 5502686.5 40
  84.0682 2376820.2 17
  84.0806 9817851 72
  113.1071 136192688 999
//
