ACCESSION: MSBNK-Eawag-EQ00429407
RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-03di-8900000000-00c137da172e827f2c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -2.91
  42.0338 C2H4N+ 1 42.0338 -1.71
  43.0541 C3H7+ 1 43.0542 -1.94
  44.0494 C2H6N+ 1 44.0495 -2.3
  56.0494 C3H6N+ 1 56.0495 -1.36
  58.065 C3H8N+ 1 58.0651 -1.47
  70.065 C4H8N+ 1 70.0651 -1.41
  84.0681 C4H8N2+ 1 84.0682 -1.58
  84.0807 C5H10N+ 1 84.0808 -1.34
  98.0838 C5H10N2+ 1 98.0838 -0.52
  113.1071 C6H13N2+ 1 113.1073 -1.87
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0385 734475.4 13
  42.0338 3178348.2 56
  43.0541 749652.6 13
  44.0494 1398213 25
  56.0494 15286464 273
  58.065 4170937 74
  70.065 11679730 208
  84.0681 3404522.8 60
  84.0807 12809607 229
  98.0838 907916.8 16
  113.1071 55860016 999
//
