ACCESSION: MSBNK-MetaboLights-ML000401
RECORD_TITLE: 1-8-diaminooctane; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 4

CH$NAME: 1-8-diaminooctane
CH$NAME: octane-1,8-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₂₀N₂
CH$EXACT_MASS: 144.1626
CH$SMILES: NCCCCCCCCN
CH$IUPAC: InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
CH$LINK: CHEBI 73112
CH$LINK: PUBCHEM CID:24250
CH$LINK: INCHIKEY PWGJDPKCLMLPJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22672
CH$LINK: COMPTOX DTXSID9073173

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.8 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 128.1435
MS$FOCUSED_ION: PRECURSOR_M/Z 145.1699
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 1.7.0

PK$SPLASH: splash10-004j-0900000000-355a7adc74fd7a61cf4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0337 C5H5O+ 1 81.0335 2.21
  83.0855 C6H11+ 1 83.0855 -0.08
  111.1166 C8H15+ 1 111.1168 -1.68
  128.1433 C8H18N+ 1 128.1434 -0.75
  145.1699 C8H21N2+ 1 145.1699 -0.24
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.0337 2933.2 11
  83.0855 4099.7 15
  111.1166 6708 25
  128.1433 259489 999
  145.1699 233943.1 900
//