ACCESSION: MSBNK-Antwerp_Univ-METOX_N109012_1273
RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-731
AC$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$FOCUSED_ION: BASE_PEAK 302.3065
MS$FOCUSED_ION: PRECURSOR_M/Z 284.2948
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6390
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$SPLASH: splash10-0f7k-8290000000-fb0a4984fa1414759f7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0634 C4H8N+ 1 70.0651 -24.13
  85.1024 C6H13+ 1 85.1012 14.26
  95.0869 C7H11+ 1 95.0855 14.82
  109.1008 C8H13+ 1 109.1012 -3.72
  254.2836 C17H36N+ 1 254.2842 -2.58
  266.2815 C18H36N+ 1 266.2842 -10.14
  284.2942 C18H38NO+ 1 284.2948 -2.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.0634 91.8 212
  85.1024 100.7 233
  95.0869 431 999
  109.1008 156.1 361
  254.2836 245 567
  266.2815 70.4 163
  284.2942 351.2 813
//