ACCESSION: MSBNK-Eawag-EQ00429408
RECORD_TITLE: 1,4-Diazabicyclo[2.2.2]octane; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0c0r-9200000000-c79cbbefc511d4f5465a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 -0.4
  42.0338 C2H4N+ 1 42.0338 -1.62
  43.0541 C3H7+ 1 43.0542 -1.86
  44.0494 C2H6N+ 1 44.0495 -1.95
  56.0494 C3H6N+ 1 56.0495 -1.63
  58.0651 C3H8N+ 1 58.0651 -1.27
  68.0494 C4H6N+ 1 68.0495 -0.84
  70.065 C4H8N+ 1 70.0651 -1.63
  83.0602 C4H7N2+ 1 83.0604 -2.09
  84.068 C4H8N2+ 1 84.0682 -2.49
  84.0807 C5H10N+ 1 84.0808 -1.43
  98.0836 C5H10N2+ 1 98.0838 -2.78
  113.1071 C6H13N2+ 1 113.1073 -1.94
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0386 1181694.5 72
  42.0338 5930811 363
  43.0541 1068590.4 65
  44.0494 2726364 166
  56.0494 15486708 948
  58.0651 3501165.5 214
  68.0494 1153371.5 70
  70.065 10723490 656
  83.0602 1713479.1 104
  84.068 2558108.8 156
  84.0807 8525699 522
  98.0836 553592.4 33
  113.1071 16316329 999
//
