ACCESSION: MSBNK-Antwerp_Univ-METOX_N109012_E098
RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1090

CH$NAME: Sphinganine
CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₉NO₂
CH$EXACT_MASS: 301.2981
CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
CH$LINK: CAS 764-22-7
CH$LINK: CHEBI 16566
CH$LINK: KEGG C00836
CH$LINK: LIPIDMAPS LMSP01020001
CH$LINK: PUBCHEM CID:91486
CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N
CH$LINK: CHEMSPIDER 82609

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-285
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.265 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 302.3059
MS$FOCUSED_ION: PRECURSOR_M/Z 284.2948
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12374
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 3.5.2.1

PK$SPLASH: splash10-001i-2090000000-7ad412e8900f8a5ebb0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0712 C6H9+ 1 81.0699 16.71
  85.0997 C6H13+ 1 85.1012 -17.66
  95.085 C7H11+ 1 95.0855 -5.26
  254.2829 C17H36N+ 1 254.2842 -5.25
  266.2822 C18H36N+ 1 266.2842 -7.46
  284.2935 C18H38NO+ 1 284.2948 -4.41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  81.0712 158.4 85
  85.0997 50 27
  95.085 438.2 237
  254.2829 342.6 185
  266.2822 209 113
  284.2935 1844.1 999
//